Merge branch 'development' into export_DAMASK_to_DREAM3D
This commit is contained in:
Vitesh Shah
commit
5ba83fd05b
|
|
@ -47,7 +47,7 @@ variables:
|
|||
PETSC_INTELLLVM: "Libraries/PETSc/3.16.3/oneAPI-2022.0.1-IntelMPI-2021.5.0"
|
||||
PETSC_INTEL: "Libraries/PETSc/3.16.5/Intel-2022.0.1-IntelMPI-2021.5.0"
|
||||
# ++++++++++++ MSC Marc +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
MSC: "FEM/MSC/2022.4"
|
||||
MSC: "FEM/MSC/2023.1"
|
||||
IntelMarc: "Compiler/Intel/19.1.2 Libraries/IMKL/2020"
|
||||
HDF5Marc: "HDF5/1.12.2/Intel-19.1.2"
|
||||
|
||||
|
|
@ -85,6 +85,40 @@ mypy:
|
|||
|
||||
|
||||
###################################################################################################
|
||||
unittest_GNU_DEBUG:
|
||||
stage: compile
|
||||
script:
|
||||
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
|
||||
- TMPDIR=$(mktemp -d)
|
||||
- cmake -B ${TMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
|
||||
- cmake --build ${TMPDIR} --target install
|
||||
- cd ${TMPDIR}
|
||||
- ./bin/DAMASK_test
|
||||
- find -name \*.gcda -not -path "**/test/*" | xargs gcov
|
||||
|
||||
unittest_GNU_RELEASE:
|
||||
stage: compile
|
||||
script:
|
||||
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
|
||||
- TMPDIR=$(mktemp -d)
|
||||
- cmake -B ${TMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TMPDIR} -DCMAKE_BUILD_TYPE=RELEASE -DBUILDCMD_POST=-coverage
|
||||
- cmake --build ${TMPDIR} --target install
|
||||
- cd ${TMPDIR}
|
||||
- ./bin/DAMASK_test
|
||||
- find -name \*.gcda -not -path "**/test/*" | xargs gcov
|
||||
|
||||
unittest_GNU_PERFORMANCE:
|
||||
stage: compile
|
||||
script:
|
||||
- module load ${COMPILER_GNU} ${MPI_GNU} ${PETSC_GNU}
|
||||
- TMPDIR=$(mktemp -d)
|
||||
- cmake -B ${TMPDIR} -DDAMASK_SOLVER=test -DCMAKE_INSTALL_PREFIX=${TMPDIR} -DCMAKE_BUILD_TYPE=PERFORMANCE -DBUILDCMD_POST=-coverage
|
||||
- cmake --build ${TMPDIR} --target install
|
||||
- cd ${TMPDIR}
|
||||
- ./bin/DAMASK_test
|
||||
- find -name \*.gcda -not -path "**/test/*" | xargs gcov
|
||||
|
||||
|
||||
grid_GNU:
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||||
stage: compile
|
||||
script:
|
||||
|
|
@ -196,7 +230,7 @@ Marc:
|
|||
|
||||
|
||||
###################################################################################################
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||||
grid_runtime:
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||||
grid_performance:
|
||||
stage: statistics
|
||||
before_script:
|
||||
- ${LOCAL_HOME}/bin/queue ${CI_JOB_ID} --blocking
|
||||
|
|
@ -209,28 +243,33 @@ grid_runtime:
|
|||
- make -j2 all install
|
||||
- export PATH=${PWD}/bin:${PATH}
|
||||
- cd $(mktemp -d)
|
||||
- git clone -q git@git.damask.mpie.de:damask/performance.git .
|
||||
- git clone -q git@git.damask.mpie.de:damask/statistics.git .
|
||||
- ./measure_performance.py --input_dir ${CI_PROJECT_DIR}/examples/grid --tag ${CI_COMMIT_SHA}
|
||||
- >
|
||||
${CI_PROJECT_DIR}/PRIVATE/testing/runtime.py
|
||||
--input_dir ${CI_PROJECT_DIR}/examples/grid
|
||||
--output_dir ./
|
||||
--tag ${CI_COMMIT_SHA}
|
||||
- if [ ${CI_COMMIT_BRANCH} == development ]; then git commit -am ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}; git push; fi
|
||||
|
||||
commit_history:
|
||||
stage: statistics
|
||||
script:
|
||||
- cd $(mktemp -d)
|
||||
- ${CI_PROJECT_DIR}/PRIVATE/testing/plot_commithistory.py --color green -n 5 -N 100
|
||||
- ${CI_PROJECT_DIR}/PRIVATE/testing/plot_commithistory.py --color green -n 5 -N 1000
|
||||
- ${CI_PROJECT_DIR}/PRIVATE/testing/plot_commithistory.py --color green -n 5 -N 10000
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||||
- scp -r ./commits_*.html damask3.mpie.de:~/
|
||||
- ssh damask3.mpie.de "./update_statistics.sh"
|
||||
only:
|
||||
- development
|
||||
if [ ${CI_COMMIT_BRANCH} == development ]; then
|
||||
git add performance.txt
|
||||
git commit -m ${CI_PIPELINE_ID}_${CI_COMMIT_SHA}
|
||||
git push
|
||||
fi
|
||||
|
||||
|
||||
###################################################################################################
|
||||
update_plots:
|
||||
stage: finalize
|
||||
script:
|
||||
- cd $(mktemp -d)
|
||||
- git clone -q git@git.damask.mpie.de:damask/statistics.git .
|
||||
- ./plot_commithistory.py --color green -n 5 -N 100
|
||||
- ./plot_commithistory.py --color green -n 5 -N 1000
|
||||
- ./plot_commithistory.py --color green -n 5 -N 10000
|
||||
- scp -r ./commits_*.html damask.mpie.de:~/
|
||||
- ssh damask.mpie.de "./update_statistics_commits.sh"
|
||||
- ./plot_performance.py --template=xgridoff
|
||||
- scp -r ./runtime.html ./memory.html damask.mpie.de:~/
|
||||
- ssh damask.mpie.de "./update_statistics_performance.sh"
|
||||
only:
|
||||
- development
|
||||
|
||||
update_revision:
|
||||
stage: finalize
|
||||
before_script:
|
||||
|
|
@ -245,6 +284,6 @@ update_revision:
|
|||
- >
|
||||
git diff-index --quiet HEAD ||
|
||||
git commit VERSION -m "[skip ci] updated version information after successful test of $VERSION"
|
||||
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push origin HEAD:master HEAD:development; fi
|
||||
- if [ ${CI_COMMIT_SHA} == $(git rev-parse HEAD^) ]; then git push --atomic --no-verify origin HEAD:development HEAD:master; fi
|
||||
only:
|
||||
- development
|
||||
|
|
|
|||
2
PRIVATE
2
PRIVATE
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|
@ -1 +1 @@
|
|||
Subproject commit 9f4ffce8b2df951191a14dc3229de1aee6e544e6
|
||||
Subproject commit 9d2a98d72d9bf547dd697124cb795cf6a9668d30
|
||||
|
|
@ -29,8 +29,8 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -cpp")
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|||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fPIE")
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||||
# position independent code
|
||||
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-132")
|
||||
# restrict line length to the standard 132 characters (lattice.f90 require more characters)
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||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffree-line-length-none")
|
||||
# PETSc macros are long, line length is enforced in pre-receive hook
|
||||
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -fimplicit-none")
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||||
# assume "implicit none" even if not present in source
|
||||
|
|
@ -131,6 +131,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
|
|||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fstack-protector-all")
|
||||
# Inserts a guard variable onto the stack frame for all functions
|
||||
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -finit-real=snan -finit-integer=-2147483648")
|
||||
# "strange" values to simplify debugging
|
||||
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fsanitize=undefined")
|
||||
# detect undefined behavior
|
||||
# Additional options
|
||||
|
|
|
|||
|
|
@ -35,7 +35,7 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
|
|||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
|
||||
# disables warnings ...
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
|
||||
# ... the text exceeds right hand column allowed on the line (we have only comments there)
|
||||
# ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
|
||||
# ... about deprecated forall (has nice syntax and most likely a performance advantage)
|
||||
|
||||
|
|
|
|||
|
|
@ -37,7 +37,7 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -no-ftz")
|
|||
set (COMPILE_FLAGS "${COMPILE_FLAGS} -diag-disable")
|
||||
# disables warnings ...
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS} 5268")
|
||||
# ... the text exceeds right hand column allowed on the line (we have only comments there)
|
||||
# ... the text exceeds right hand column allowed on the line (enforced by pre-receive hook)
|
||||
set (COMPILE_FLAGS "${COMPILE_FLAGS},7624")
|
||||
# ... about deprecated forall (has nice syntax and most likely a performance advantage)
|
||||
|
||||
|
|
@ -98,6 +98,9 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS},uninit")
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|||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fpe-all=0 -ftz")
|
||||
# ... capture all floating-point exceptions, need to overwrite -no-ftz
|
||||
|
||||
set (DEBUG_FLAGS "${DEBUG_FLAGS} -init=arrays,zero,minus_huge,snan")
|
||||
# ... initialize logical to false, integer to -huge, float+complex to signaling NaN
|
||||
|
||||
# disable due to compiler bug https://community.intel.com/t5/Intel-Fortran-Compiler/false-positive-stand-f18-and-IEEE-SELECTED-REAL-KIND/m-p/1227336
|
||||
#set (DEBUG_FLAGS "${DEBUG_FLAGS} -warn")
|
||||
# enables warnings ...
|
||||
|
|
|
|||
|
|
@ -13,12 +13,12 @@ phase:
|
|||
plastic:
|
||||
type: phenopowerlaw
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75.e+6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75.e+6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
xi_0_sl: [31.e+6]
|
||||
xi_inf_sl: [63.e+6]
|
||||
|
|
|
|||
|
|
@ -1,83 +1,100 @@
|
|||
# Available numerical parameters
|
||||
# Case sensitive keys
|
||||
|
||||
homogenization:
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||||
mech:
|
||||
RGC:
|
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atol: 1.0e+4 # absolute tolerance of RGC residuum (in Pa)
|
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rtol: 1.0e-3 # relative ...
|
||||
amax: 1.0e+10 # absolute upper-limit of RGC residuum (in Pa)
|
||||
rmax: 1.0e+2 # relative ...
|
||||
perturbpenalty: 1.0e-7 # perturbation for computing penalty tangent
|
||||
relevantmismatch: 1.0e-5 # minimum threshold of mismatch
|
||||
viscositypower: 1.0e+0 # power (sensitivity rate) of numerical viscosity in RGC scheme
|
||||
viscositymodulus: 0.0e+0 # stress modulus of RGC numerical viscosity (zero = without numerical viscosity)
|
||||
# suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
|
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refrelaxationrate: 1.0e-3 # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
|
||||
maxrelaxationrate: 1.0e+0 # threshold of maximum relaxation vector increment (if exceed this then cutback)
|
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maxvoldiscrepancy: 1.0e-5 # maximum allowable relative volume discrepancy
|
||||
voldiscrepancymod: 1.0e+12
|
||||
discrepancypower: 5.0
|
||||
|
||||
generic:
|
||||
subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in homogenization
|
||||
subStepSize: 0.25 # size of substep when cutback introduced in homogenization (value between 0 and 1)
|
||||
stepIncrease: 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1)
|
||||
nMPstate: 10 # materialpoint state loop limit
|
||||
# Default values of all available numerical parameters
|
||||
# Please note that keys are case sensitive
|
||||
|
||||
solver:
|
||||
grid:
|
||||
eps_div_atol: 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium
|
||||
eps_div_rtol: 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
|
||||
eps_curl_atol: 1.0e-12 # absolute tolerance for fulfillment of strain compatibility
|
||||
eps_curl_rtol: 5.0e-4 # relative tolerance for fulfillment of strain compatibility
|
||||
eps_stress_atol: 1.0e+3 # absolute tolerance for fulfillment of stress BC
|
||||
eps_stress_rtol: 0.01 # relative tolerance for fulfillment of stress BC
|
||||
eps_damage_atol: 1.0e-2 # absolute tolerance for damage evolution
|
||||
eps_damage_rtol: 1.0e-6 # relative tolerance for damage evolution
|
||||
eps_thermal_atol: 1.0e-2 # absolute tolerance for thermal equilibrium
|
||||
eps_thermal_rtol: 1.0e-6 # relative tolerance for thermal equilibrium
|
||||
itmax: 250 # Maximum iteration number
|
||||
itmin: 2 # Minimum iteration number
|
||||
fftw_timelimit: -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
|
||||
fftw_plan_mode: FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
|
||||
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
|
||||
maxStaggeredIter: 10 # max number of field level staggered iterations
|
||||
memory_efficient: 1 # Precalculate Gamma-operator (81 double per point)
|
||||
update_gamma: false # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
|
||||
divergence_correction: 2 # Use size-independent divergence criterion
|
||||
derivative: continuous # Approximation used for derivatives in Fourier space
|
||||
petsc_options: -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
|
||||
alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
|
||||
beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
|
||||
N_staggered_iter_max: 10 # max number of field-level staggered iterations
|
||||
N_cutback_max: 3 # maximum cutback level (0: 1, 1: 0.5, 2: 0.25, etc)
|
||||
|
||||
damage:
|
||||
N_iter_max: 100 # maximum iteration number
|
||||
eps_abs_phi: 1.0e-2 # absolute tolerance for damage evolution
|
||||
eps_rel_phi: 1.0e-6 # relative tolerance for damage evolution
|
||||
phi_min: 1.0e-6 # residual integrity
|
||||
|
||||
thermal:
|
||||
N_iter_max: 100 # maximum iteration number
|
||||
eps_abs_T: 1.0e-2 # absolute tolerance for thermal equilibrium
|
||||
eps_rel_T: 1.0e-6 # relative tolerance for thermal equilibrium
|
||||
|
||||
mechanical:
|
||||
N_iter_min: 1 # minimum iteration number
|
||||
N_iter_max: 100 # maximum iteration number
|
||||
eps_abs_div(P): 1.0e-4 # absolute tolerance for fulfillment of stress equilibrium
|
||||
eps_rel_div(P): 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
|
||||
eps_abs_P: 1.0e3 # absolute tolerance for fulfillment of stress BC
|
||||
eps_rel_P: 1.0e-3 # relative tolerance for fulfillment of stress BC
|
||||
update_gamma: false # update Gamma-operator with current dPdF (not possible if FFT: memory_efficient == true)
|
||||
|
||||
FFT:
|
||||
memory_efficient: true # precalculate Gamma-operator (81 doubles per point)
|
||||
divergence_correction: size+grid # use size-independent divergence criterion {none, size, size+grid}
|
||||
derivative: continuous # approximation used for derivatives in Fourier space {continuous, central_difference, FWBW_difference}
|
||||
FFTW_plan_mode: FFTW_MEASURE # planning-rigor flags, see manual at https://www.fftw.org/fftw3_doc/Planner-Flags.html
|
||||
FFTW_timelimit: -1.0 # time limit of plan creation for FFTW, see manual on www.fftw.org. (-1.0: disable time limit)
|
||||
PETSc_options: -snes_type ngmres -snes_ngmres_anderson # PETSc solver options
|
||||
alpha: 1.0 # polarization scheme parameter 0.0 < alpha < 2.0 (1.0: AL scheme, 2.0: accelerated scheme)
|
||||
beta: 1.0 # polarization scheme parameter 0.0 < beta < 2.0 (1.0: AL scheme, 2.0: accelerated scheme)
|
||||
eps_abs_curl(F): 1.0e-10 # absolute tolerance for fulfillment of strain compatibility
|
||||
eps_rel_curl(F): 5.0e-4 # relative tolerance for fulfillment of strain compatibility
|
||||
|
||||
mesh:
|
||||
maxCutBack: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
|
||||
maxStaggeredIter: 10 # max number of field level staggered iterations
|
||||
structorder: 2 # order of displacement shape functions (when mesh is defined)
|
||||
bbarstabilisation: false
|
||||
integrationorder: 2 # order of quadrature rule required (when mesh is defined)
|
||||
itmax: 250 # Maximum iteration number
|
||||
itmin: 2 # Minimum iteration number
|
||||
eps_struct_atol: 1.0e-10 # absolute tolerance for mechanical equilibrium
|
||||
eps_struct_rtol: 1.0e-4 # relative tolerance for mechanical equilibrium
|
||||
N_cutback_max: 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
|
||||
N_staggered_iter_max: 10 # max number of field level staggered iterations
|
||||
p_s: 2 # order of displacement shape functions
|
||||
p_i: 2 # order of quadrature rule required
|
||||
bbarstabilization: false
|
||||
|
||||
crystallite:
|
||||
subStepMin: 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in crystallite
|
||||
subStepSize: 0.25 # size of substep when cutback introduced in crystallite (value between 0 and 1)
|
||||
stepIncrease: 1.5 # increase of next substep size when previous substep converged in crystallite (value higher than 1)
|
||||
subStepSizeLp: 0.5 # size of first substep when cutback in Lp calculation
|
||||
subStepSizeLi: 0.5 # size of first substep when cutback in Li calculation
|
||||
nState: 10 # state loop limit
|
||||
nStress: 40 # stress loop limit
|
||||
rtol_State: 1.0e-6 # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
|
||||
rtol_Stress: 1.0e-6 # relative tolerance in crystallite stress loop (Lp residuum)
|
||||
atol_Stress: 1.0e-8 # absolute tolerance in crystallite stress loop (Lp residuum!)
|
||||
integrator: FPI # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
|
||||
iJacoLpresiduum: 1 # frequency of Jacobian update of residuum in Lp
|
||||
mechanical:
|
||||
N_iter_max: 250 # Maximum iteration number
|
||||
eps_abs_div(P): 1.0e-10 # absolute tolerance for mechanical equilibrium
|
||||
eps_rel_div(P): 1.0e-4 # relative tolerance for mechanical equilibrium
|
||||
|
||||
commercialFEM:
|
||||
unitlength: 1 # physical length of one computational length unit
|
||||
Marc:
|
||||
unit_length: 1.0 # physical length of one computational length unit
|
||||
|
||||
|
||||
homogenization:
|
||||
mechanical:
|
||||
RGC:
|
||||
eps_abs_P: 1.0e+4 # absolute tolerance of RGC residuum (in Pa)
|
||||
eps_rel_P: 1.0e-3 # relative ...
|
||||
eps_abs_max: 1.0e+10 # absolute upper-limit of RGC residuum (in Pa)
|
||||
eps_rel_max: 1.0e+2 # relative ...
|
||||
Delta_a: 1.0e-7 # perturbation for computing penalty tangent
|
||||
relevant_mismatch: 1.0e-5 # minimum threshold of mismatch
|
||||
viscosity_exponent: 1.0e+0 # power (sensitivity rate) of numerical viscosity in RGC scheme
|
||||
viscosity_modulus: 0.0e+0 # stress modulus of RGC numerical viscosity (0: without numerical viscosity)
|
||||
# suggestion: larger than the aTol_RGC but still far below the expected flow stress of material
|
||||
dot_a_ref: 1.0e-3 # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
|
||||
dot_a_max: 1.0e+0 # threshold of maximum relaxation vector increment (if exceed this then cutback)
|
||||
Delta_V_max: 1.0e-5 # maximum allowable relative volume discrepancy
|
||||
Delta_V_modulus: 1.0e+12
|
||||
Delta_V_exponent: 5.0
|
||||
|
||||
|
||||
phase:
|
||||
mechanical:
|
||||
r_cutback_min: 1.0e-3 # minimum (relative) size of step allowed during cutback in phase state calculation
|
||||
r_cutback: 0.25 # factor to decrease size of step when cutback introduced in phase state calculation (value between 0 and 1)
|
||||
r_increase: 1.5 # factor to increase size of next step when previous step converged in phase state calculation
|
||||
eps_rel_state: 1.0e-6 # relative tolerance in phase state loop (abs tol provided by constitutive law)
|
||||
N_iter_state_max: 10 # state loop limit
|
||||
|
||||
plastic:
|
||||
r_linesearch_Lp: 0.5 # factor to decrease the step if Lp calculation fails to converge
|
||||
eps_rel_Lp: 1.0e-6 # relative tolerance in Lp residuum
|
||||
eps_abs_Lp: 1.0e-8 # absolute tolerance in Lp residuum
|
||||
N_iter_Lp_max: 40 # stress loop limit for Lp
|
||||
f_update_jacobi_Lp: 1 # frequency of Jacobian update of residuum in Lp
|
||||
integrator_state: FPI # integration method (FPI = Fixed Point Iteration, Euler = Euler, AdaptiveEuler = Adaptive Euler, RK4 = classical 4th order Runge-Kutta, RKCK45 = 5th order Runge-Kutta Cash-Karp)
|
||||
|
||||
eigen:
|
||||
r_linesearch_Li: 0.5 # factor to decrease the step if Li calculation fails to converge
|
||||
eps_rel_Li: 1.0e-6 # relative tolerance in Li residuum
|
||||
eps_abs_Li: 1.0e-8 # absolute tolerance in Li residuum
|
||||
N_iter_Li_max: 40 # stress loop limit for Li
|
||||
f_update_jacobi_Li: 1 # frequency of updating the Jacobian of residuum in Li
|
||||
|
||||
generic:
|
||||
random_seed: 0 # fixed seeding for pseudo-random number generator, Default 0: use random seed.
|
||||
phi_min: 1.0e-6 # non-zero residual damage.
|
||||
random_seed: 0 # fixed seeding for pseudo-random number generator (0: use random seed)
|
||||
|
|
|
|||
|
|
@ -26,7 +26,7 @@ h_sl-sl: [0.009, 0.72, 0.009, 0.05, 0.05, 0.06, 0.09]
|
|||
w: [2.992e-09] # 11b
|
||||
|
||||
# values in Cereceda et al. are high, using parameters from Gröger et al.
|
||||
a_nonSchmid: [0.0, 0.56, 0.75] # Tab. 2
|
||||
a_nonSchmid_110: [0.0, 0.56, 0.75] # Tab. 2
|
||||
|
||||
# (almost) no annhilation, adjustment needed for simulations beyond the yield point
|
||||
i_sl: [1] # c, eq. (25)
|
||||
|
|
|
|||
|
|
@ -18,6 +18,6 @@ chi_inf: [0.027e+9] # τ_1,bs
|
|||
h_0_chi: [55e+9] # θ_0,bs
|
||||
h_inf_chi: [1.3e+9] # θ_1,bs
|
||||
|
||||
n: 20 # not mentioned in the reference
|
||||
dot_gamma_0: 1e-4 # not mentioned in the reference
|
||||
n: [20] # not mentioned in the reference
|
||||
dot_gamma_0: [1e-4] # not mentioned in the reference
|
||||
h_sl-sl: [1, 1, 1, 1, 1, 1, 1]
|
||||
|
|
|
|||
|
|
@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 3.7
|
||||
h_0_sl-sl: 1.02e+9
|
||||
dot_gamma_0_sl: [0.001]
|
||||
n_sl: [20]
|
||||
a_sl: [3.7]
|
||||
xi_0_sl: [76.e+6]
|
||||
xi_inf_sl: [266.e+6]
|
||||
h_0_sl-sl: [1.02e+9]
|
||||
h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
|
||||
dot_gamma_0_sl: 0.001
|
||||
|
|
|
|||
|
|
@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 5.4
|
||||
h_0_sl-sl: 281.5e+6
|
||||
dot_gamma_0_sl: [7.5e-5]
|
||||
n_sl: [20]
|
||||
a_sl: [5.4]
|
||||
xi_0_sl: [2.69e+6]
|
||||
xi_inf_sl: [67.5e+6]
|
||||
h_0_sl-sl: [0.2815e+9]
|
||||
h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
|
||||
dot_gamma_0_sl: 7.5e-5
|
||||
|
|
|
|||
|
|
@ -15,10 +15,10 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 83.3
|
||||
a_sl: 1.0
|
||||
h_0_sl-sl: 75.0e+6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
n_sl: [83.3]
|
||||
a_sl: [1.0]
|
||||
xi_0_sl: [26.25e+6]
|
||||
xi_inf_sl: [53.0e+6]
|
||||
h_0_sl-sl: [75.0e+6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
dot_gamma_0_sl: 0.001
|
||||
|
|
|
|||
|
|
@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 0.6
|
||||
h_0_sl-sl: 3.5e+8
|
||||
dot_gamma_0_sl: [3.e-3]
|
||||
n_sl: [20]
|
||||
a_sl: [0.6]
|
||||
xi_0_sl: [1.6e+6]
|
||||
xi_inf_sl: [96.4e+6]
|
||||
h_0_sl-sl: [0.35e+9]
|
||||
h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
|
||||
dot_gamma_0_sl: 3.e-3
|
||||
|
|
|
|||
|
|
@ -12,10 +12,10 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [12, 12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 2.25
|
||||
h_0_sl-sl: 1.0e+9
|
||||
dot_gamma_0_sl: [0.001, 0.001]
|
||||
n_sl: [20, 20]
|
||||
a_sl: [2.25, 2.25]
|
||||
xi_0_sl: [95.e+6, 96.e+6]
|
||||
xi_inf_sl: [222.e+6, 412.e+6]
|
||||
h_0_sl-sl: [1.0e+9, 1.0e+9]
|
||||
h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
dot_gamma_0_sl: 0.001
|
||||
|
|
|
|||
|
|
@ -14,16 +14,16 @@ xi_0_sl: [10.e+6, 55.e+6, 60.e+6, 0., 60.e+6]
|
|||
xi_inf_sl: [40.e+6, 135.e+6, 150.e+6, 0., 150.e+6]
|
||||
xi_0_tw: [40.e+6, 0., 60.e+6]
|
||||
|
||||
a_sl: 2.25
|
||||
dot_gamma_0_sl: 0.001
|
||||
dot_gamma_0_tw: 0.001
|
||||
n_sl: 20
|
||||
n_tw: 20
|
||||
f_sat_sl-tw: 10.0
|
||||
a_sl: [2.25, 2.25, 2.25, 1, 2.25]
|
||||
dot_gamma_0_sl: [0.001, 0.001, 0.001, 0, 0.001]
|
||||
dot_gamma_0_tw: [0.001, 0, 0.001]
|
||||
n_sl: [20, 20, 20, 1, 20]
|
||||
n_tw: [20, 1, 20]
|
||||
f_sat_sl-tw: [10.0, 10.0, 10.0, 0, 10.0]
|
||||
|
||||
h_0_sl-sl: 500.0e+6
|
||||
h_0_tw-tw: 50.0e+6
|
||||
h_0_tw-sl: 150.0e+6
|
||||
h_0_sl-sl: [0.5e+9, 0.5e+9, 0.5e+9, 0, 0.5e+9]
|
||||
h_0_tw-tw: [50.0e+6, 0, 50.0e+6]
|
||||
h_0_tw-sl: [0.15e+9, 0, 0.15e+9]
|
||||
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0,
|
||||
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0,
|
||||
|
|
|
|||
|
|
@ -10,10 +10,10 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [12]
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 0.9
|
||||
h_0_sl-sl: 781.2e+6
|
||||
xi_0_sl: [114.e+6]
|
||||
xi_inf_sl: [207.e+6]
|
||||
dot_gamma_0_sl: [0.001]
|
||||
n_sl: [20]
|
||||
a_sl: [0.9]
|
||||
xi_0_sl: [0.114e+9]
|
||||
xi_inf_sl: [0.207e+9]
|
||||
h_0_sl-sl: [0.7812e+9]
|
||||
h_sl-sl: [1, 1, 5.123, 0.574, 1.123, 1.123, 1]
|
||||
dot_gamma_0_sl: 0.001
|
||||
|
|
|
|||
|
|
@ -9,9 +9,9 @@ output: [xi_sl, gamma_sl]
|
|||
|
||||
N_sl: [2, 2, 2, 4, 2, 4, 2, 2, 4, 0, 0, 8]
|
||||
|
||||
n_sl: 6.0
|
||||
a_sl: 2.0
|
||||
h_0_sl-sl: 20.0e+6
|
||||
n_sl: [6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 6.0, 1, 1, 6.0]
|
||||
a_sl: [2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 2.0, 1.0, 1.0, 2.0]
|
||||
h_0_sl-sl: [20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 20e+6, 0.0, 0.0, 20e+6]
|
||||
xi_0_sl: [8.5e+6, 4.3e+6, 10.4e+6, 4.5e+6, 5.6e+6, 5.1e+6, 7.4e+6, 15.0e+6, 6.6e+6, 0.0, 0.0, 12.0e+6]
|
||||
xi_inf_sl: [11.0e+6, 9.0e+6, 11.0e+6, 9.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 10.0e+6, 9.0e+6, 0.0, 0.0, 13.0e+6]
|
||||
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
|
|
@ -30,4 +30,4 @@ h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
|||
-1.0, -1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
+1.0, -1.0, -1.0, 1.0, 1.0, -1.0, -1.0, 1.0, 1.0, 1.0, # 150
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0] # unused entries are indicated by -1.0
|
||||
dot_gamma_0_sl: 2.6e-8
|
||||
dot_gamma_0_sl: [2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 2.6e-8, 1.0, 1.0, 2.6e-8]
|
||||
|
|
|
|||
|
|
@ -12,17 +12,17 @@ output: [gamma_sl]
|
|||
|
||||
N_sl: [3, 3, 0, 12] # basal, prism, -, 1. pyr<c+a>
|
||||
|
||||
n_sl: 20
|
||||
a_sl: 2.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 200.e+6
|
||||
dot_gamma_0_sl: [0.001, 0.001, 0.0, 0.001]
|
||||
n_sl: [20, 20, 1, 20]
|
||||
a_sl: [2.0, 2.0, 1.0, 2.0]
|
||||
|
||||
# C. Zambaldi et al.:
|
||||
xi_0_sl: [349.e+6, 150.e+6, 0.0, 1107.e+6]
|
||||
xi_inf_sl: [568.e+6, 150.e+7, 0.0, 3420.e+6]
|
||||
xi_0_sl: [0.349e+9, 0.15e+9, 0.0, 1.107e+9]
|
||||
xi_inf_sl: [0.568e+9, 1.50e+9, 0.0, 3.420e+9]
|
||||
# L. Wang et al. :
|
||||
# xi_0_sl: [127.e+6, 96.e+6, 0.0, 240.e+6]
|
||||
|
||||
h_0_sl-sl: [0.2e+9, 0.2e+9, 0.0, 0.2e+9]
|
||||
h_sl-sl: [+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, -1.0, -1.0,
|
||||
-1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, -1.0, 1.0,
|
||||
+1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0, 1.0,
|
||||
|
|
|
|||
|
|
@ -1,12 +1,14 @@
|
|||
# Tasan et.al. 2015 Acta Materalia
|
||||
# Tasan et.al. 2015 International Journal of Plasticity
|
||||
# Diehl et.al. 2015 Meccanica
|
||||
N_sl: [12, 12]
|
||||
a_sl: 2.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 563.0e+9
|
||||
h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
type: phenopowerlaw
|
||||
|
||||
N_sl: [12, 12]
|
||||
|
||||
dot_gamma_0_sl: [0.001, 0.001]
|
||||
n_sl: [20, 20]
|
||||
a_sl: [2.0, 2.0]
|
||||
xi_0_sl: [405.8e+6, 456.7e+6]
|
||||
xi_inf_sl: [872.9e+6, 971.2e+6]
|
||||
h_0_sl-sl: [563.0e+9, 563.0e+9]
|
||||
h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
|
|
@ -13,12 +13,12 @@ phase:
|
|||
plastic:
|
||||
type: phenopowerlaw
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75.e+6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75.e+6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
xi_0_sl: [31.e+6]
|
||||
xi_inf_sl: [63.e+6]
|
||||
|
|
|
|||
|
|
@ -1,3 +1,5 @@
|
|||
solver:
|
||||
grid:
|
||||
itmin: 4
|
||||
itmax: 40
|
||||
mechanical:
|
||||
N_iter_min: 4
|
||||
N_iter_max: 40
|
||||
|
|
|
|||
|
|
@ -12,12 +12,12 @@ phase:
|
|||
plastic:
|
||||
type: phenopowerlaw
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75.e+6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75.e+6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
xi_0_sl: [31.e+6]
|
||||
xi_inf_sl: [63.e+6]
|
||||
|
|
|
|||
|
|
@ -0,0 +1,49 @@
|
|||
---
|
||||
+++
|
||||
@@ -6,18 +6,27 @@
|
||||
DIR=$1
|
||||
user=$3
|
||||
program=$4
|
||||
+usernoext=$user
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
+
|
||||
+# add BLAS options for linking
|
||||
+ BLAS="%BLAS%"
|
||||
+
|
||||
. $DIR/tools/include
|
||||
DIRJOB=$2
|
||||
cd $DIRJOB
|
||||
-echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
+echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
echo "program: $program"
|
||||
- $FORTRAN $user.f || \
|
||||
+ $DFORTHIGHMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
- userobj=$user.o
|
||||
+ userobj=$usernoext.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
@@ -33,9 +42,13 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $BLAS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
- echo "$0: link failed for $user.o on host `hostname`"
|
||||
+ echo "$0: link failed for $usernoext.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
+ /bin/rm $DIRJOB/*.mod
|
||||
+ /bin/rm $DIRJOB/*.smod
|
||||
+ /bin/rm $DIRJOB/*_genmod.f90
|
||||
|
|
@ -0,0 +1,49 @@
|
|||
---
|
||||
+++
|
||||
@@ -6,18 +6,27 @@
|
||||
DIR=$1
|
||||
user=$3
|
||||
program=$4
|
||||
+usernoext=$user
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
+
|
||||
+# add BLAS options for linking
|
||||
+ BLAS="%BLAS%"
|
||||
+
|
||||
. $DIR/tools/include
|
||||
DIRJOB=$2
|
||||
cd $DIRJOB
|
||||
-echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
+echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
echo "program: $program"
|
||||
- $FORTRAN $user.f || \
|
||||
+ $DFORTRANLOWMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
- userobj=$user.o
|
||||
+ userobj=$usernoext.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
@@ -33,9 +42,13 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $BLAS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
- echo "$0: link failed for $user.o on host `hostname`"
|
||||
+ echo "$0: link failed for $usernoext.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
+ /bin/rm $DIRJOB/*.mod
|
||||
+ /bin/rm $DIRJOB/*.smod
|
||||
+ /bin/rm $DIRJOB/*_genmod.f90
|
||||
|
|
@ -0,0 +1,49 @@
|
|||
---
|
||||
+++
|
||||
@@ -6,18 +6,27 @@
|
||||
DIR=$1
|
||||
user=$3
|
||||
program=$4
|
||||
+usernoext=$user
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
+
|
||||
+# add BLAS options for linking
|
||||
+ BLAS="%BLAS%"
|
||||
+
|
||||
. $DIR/tools/include
|
||||
DIRJOB=$2
|
||||
cd $DIRJOB
|
||||
-echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
+echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
echo "program: $program"
|
||||
- $FORTRAN $user.f || \
|
||||
+ $DFORTRANMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
- userobj=$user.o
|
||||
+ userobj=$usernoext.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
@@ -33,9 +42,13 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $BLAS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
- echo "$0: link failed for $user.o on host `hostname`"
|
||||
+ echo "$0: link failed for $usernoext.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
+ /bin/rm $DIRJOB/*.mod
|
||||
+ /bin/rm $DIRJOB/*.smod
|
||||
+ /bin/rm $DIRJOB/*_genmod.f90
|
||||
|
|
@ -0,0 +1,75 @@
|
|||
---
|
||||
+++
|
||||
@@ -172,6 +178,15 @@
|
||||
MARC_COSIM_LIB="$MSCCOSIM_HOME/CoSim$MSCCOSIM_VERSION/Dcosim$MSCCOSIM_VERSION/lib"
|
||||
fi
|
||||
|
||||
+# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
|
||||
+H5FC=$(h5fc -shlib -show)
|
||||
+if [[ "$H5FC" == *"$dir is"* ]]; then
|
||||
+ H5FC=$(echo $(echo "$H5FC" | tail -n1) | sed -e "s/\-shlib/-fPIC -qopenmp/g")
|
||||
+ H5FC=${H5FC%-lmpifort*}
|
||||
+fi
|
||||
+HDF5_LIB=${H5FC//*ifort/}
|
||||
+FCOMP="$H5FC"
|
||||
+
|
||||
# AEM
|
||||
if test "$MARCDLLOUTDIR" = ""; then
|
||||
DLLOUTDIR="$MARC_LIB"
|
||||
@@ -604,7 +613,7 @@
|
||||
PROFILE=" $PROFILE -pg"
|
||||
fi
|
||||
|
||||
-FORT_OPT="-c -assume byterecl -safe-cray-ptr -mp1 -WB -fp-model source"
|
||||
+FORT_OPT="-c -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr -mp1 -WB -fp-model source"
|
||||
if test "$MTHREAD" = "OPENMP"
|
||||
then
|
||||
FORT_OPT=" $FORT_OPT -qopenmp"
|
||||
@@ -617,7 +626,7 @@
|
||||
FORT_OPT=" $FORT_OPT -save -zero"
|
||||
fi
|
||||
if test "$MARCHDF_HDF" = "HDF"; then
|
||||
- FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
|
||||
+ FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
|
||||
fi
|
||||
|
||||
FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
@@ -631,6 +640,29 @@
|
||||
# for compiling free form f90 files. high opt, integer(4)
|
||||
FORTF90="$FCOMP -c -O3"
|
||||
|
||||
+# determine DAMASK version
|
||||
+if test -n "$DAMASK_USER"; then
|
||||
+ DAMASKROOT=`dirname $DAMASK_USER`/../..
|
||||
+ read DAMASKVERSION < $DAMASKROOT/VERSION
|
||||
+ DAMASKVERSION="'"$DAMASKVERSION"'"
|
||||
+else
|
||||
+ DAMASKVERSION="'N/A'"
|
||||
+fi
|
||||
+
|
||||
+# DAMASK compiler calls
|
||||
+DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2023.1 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
+ -qopenmp -qopenmp-threadprivate=compat\
|
||||
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
|
||||
+DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2023.1 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
+ -qopenmp -qopenmp-threadprivate=compat\
|
||||
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
|
||||
+DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f18 -standard-semantics -assume nostd_mod_proc_name -safe-cray-ptr $PROFILE -zero -mp1 -WB $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
+ -fpp -ftz -diag-disable 5268 -warn declarations -warn general -warn usage -warn interfaces -warn ignore_loc -warn alignments -DMARC4DAMASK=2023.1 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
+ -qopenmp -qopenmp-threadprivate=compat\
|
||||
+ $MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD -I$MARC_MOD"
|
||||
+
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
@@ -788,7 +820,7 @@
|
||||
|
||||
SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
|
||||
-L$MARC_MKL \
|
||||
- $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF_LIBS $SOLVER2LIBS"
|
||||
+ $MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/libkdtree2.a $MARC_LIB/libtetmeshinterface.a $MARC_LIB/libcaefatigueinterface.a -L$MARC_LIB -lmkl_blacs_intelmpi_ilp64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -liomp5 -ltetmesh -lmeshgems -lmg-tetra -lmeshgems_stubs -lmg-hybrid -lmg-cadsurf -lmg-hexa $HDF5_LIB $SOLVER2LIBS"
|
||||
|
||||
SOLVERLIBS_DLL=${SOLVERLIBS}
|
||||
if test "$AEM_DLL" -eq 1
|
||||
|
|
@ -0,0 +1,517 @@
|
|||
---
|
||||
+++
|
||||
@@ -136,6 +136,11 @@
|
||||
# is created. For job running in the background, the log #
|
||||
# file is always created. Default is "yes" #
|
||||
##############################################################################
|
||||
+# remove all Mentat paths from LD_LIBRARY_PATH
|
||||
+LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.1+([!(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
|
||||
# set DIR to the directory in which this script is
|
||||
REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIR=`dirname $REALCOM`
|
||||
@@ -302,7 +307,23 @@
|
||||
|
||||
. "$DIR/getarch"
|
||||
|
||||
+
|
||||
+# getting user subroutine file name
|
||||
+found=0
|
||||
+for i in "$@"; do
|
||||
+ if test $found = 1; then
|
||||
+ DAMASK_USER=$i
|
||||
+ found=0
|
||||
+ fi
|
||||
+ case $i in
|
||||
+ -u* | -U*)
|
||||
+ found=1
|
||||
+ ;;
|
||||
+ esac
|
||||
+done
|
||||
+# sourcing include_linux64 (needs DAMASK_USER to be set)
|
||||
. $MARC_INCLUDE
|
||||
+
|
||||
#
|
||||
|
||||
#
|
||||
@@ -405,7 +426,7 @@
|
||||
did=
|
||||
vid=
|
||||
user=
|
||||
-usersubname=
|
||||
+usernoext=
|
||||
objs=
|
||||
qid=background
|
||||
cpu=
|
||||
@@ -676,50 +697,19 @@
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user
|
||||
- basefile=`$BASENAME $value`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user.f
|
||||
- elif test ${basefile##*.} = F
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F`
|
||||
- usersubname=$user.F
|
||||
- elif test ${basefile##*.} = f90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f90`
|
||||
- usersubname=$user.f90
|
||||
- elif test ${basefile##*.} = F90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F90`
|
||||
- usersubname=$user.F90
|
||||
- fi
|
||||
+ user=$value
|
||||
case $user in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
user=`pwd`/$user
|
||||
- usersubname=`pwd`/$usersubname
|
||||
;;
|
||||
esac
|
||||
- if test ! -f $usersubname
|
||||
- then
|
||||
- if test -f $usersubname.f
|
||||
- then
|
||||
- usersubname=$usersubname.f
|
||||
- elif test -f $usersubname.F
|
||||
- then
|
||||
- usersubname=$usersubname.F
|
||||
- elif test -f $usersubname.f90
|
||||
- then
|
||||
- usersubname=$usersubname.f90
|
||||
- elif test -f $usersubname.F90
|
||||
- then
|
||||
- usersubname=$usersubname.F90
|
||||
- fi
|
||||
- fi
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
-obj | -OBJ)
|
||||
objs="$value"
|
||||
@@ -1207,12 +1197,12 @@
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
- if test "$usersubname"
|
||||
+ if test "$user"
|
||||
then
|
||||
- if test ! -f $usersubname
|
||||
+ if test ! -f $user
|
||||
then
|
||||
error="$error
|
||||
-user subroutine file $usersubname not accessible"
|
||||
+user subroutine file $user not accessible"
|
||||
fi
|
||||
fi
|
||||
if test "$objs"
|
||||
@@ -1531,7 +1521,7 @@
|
||||
Marc shared lib : $progdll
|
||||
Version type : $mode
|
||||
Job ID : $DIRJID/$jid$extra_job_info
|
||||
-User subroutine name : $usersubname
|
||||
+User subroutine name : $user
|
||||
User objects/libs : $objs
|
||||
Restart file job ID : $rid
|
||||
Substructure file ID : $sid
|
||||
@@ -1564,7 +1554,7 @@
|
||||
Marc shared lib : $progdll
|
||||
Version type : $mode
|
||||
Job ID : $DIRJID/$jid$extra_job_info
|
||||
-User subroutine name : $usersubname
|
||||
+User subroutine name : $user
|
||||
User objects/libs : $objs
|
||||
Restart file job ID : $rid
|
||||
Substructure file ID : $sid
|
||||
@@ -1687,7 +1677,7 @@
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
|
||||
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
if test "$value"
|
||||
then
|
||||
@@ -1696,50 +1686,19 @@
|
||||
user=
|
||||
;;
|
||||
*)
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user
|
||||
- basefile=`$BASENAME $value`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user.f
|
||||
- elif test ${basefile##*.} = F
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F`
|
||||
- usersubname=$user.F
|
||||
- elif test ${basefile##*.} = f90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f90`
|
||||
- usersubname=$user.f90
|
||||
- elif test ${basefile##*.} = F90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F90`
|
||||
- usersubname=$user.F90
|
||||
- fi
|
||||
+ user=$value
|
||||
case $user in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
user=`pwd`/$user
|
||||
- usersubname=`pwd`/$usersubname
|
||||
;;
|
||||
esac
|
||||
- if test ! -f $usersubname
|
||||
- then
|
||||
- if test -f $usersubname.f
|
||||
- then
|
||||
- usersubname=$usersubname.f
|
||||
- elif test -f $usersubname.F
|
||||
- then
|
||||
- usersubname=$usersubname.F
|
||||
- elif test -f $usersubname.f90
|
||||
- then
|
||||
- usersubname=$usersubname.f90
|
||||
- elif test -f $usersubname.F90
|
||||
- then
|
||||
- usersubname=$usersubname.F90
|
||||
- fi
|
||||
- fi
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
@@ -2274,11 +2233,12 @@
|
||||
#
|
||||
# user subroutine used
|
||||
#
|
||||
+# add DAMASK options for linking
|
||||
+ DAMASK="-lstdc++"
|
||||
|
||||
if test "$user"
|
||||
then
|
||||
-# program=$user.marc
|
||||
- program=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ program=$usernoext.marc
|
||||
case $program in
|
||||
\/* | \.\/*)
|
||||
bd=
|
||||
@@ -2391,7 +2351,7 @@
|
||||
fi
|
||||
if test "$user"
|
||||
then
|
||||
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
@@ -3274,44 +3234,27 @@
|
||||
echo
|
||||
if test "$user"
|
||||
then
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
- fi
|
||||
-
|
||||
+ userobj=$usernoext.o
|
||||
fi
|
||||
cat > $jid.runmarcscript << END4
|
||||
if test "$user"
|
||||
then
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- fi
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTHIGHMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTHIGHMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi
|
||||
|
||||
|
||||
@@ -3330,6 +3273,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3343,6 +3287,9 @@
|
||||
prgsav=yes
|
||||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
@@ -3389,7 +3336,7 @@
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes
|
||||
@@ -3555,7 +3502,7 @@
|
||||
# first copy over the user sub if local directories
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RCP $user.f $i:$DIR1/
|
||||
+ $RCP $user $i:$DIR1/
|
||||
fi
|
||||
# do the compilation on the other machine
|
||||
if test ${dirstatus[$counter]} = "shared"
|
||||
@@ -3568,21 +3515,21 @@
|
||||
remoteuser=$DIR1/`$BASENAME $user`
|
||||
$RSH $i /bin/rm $remoteprog 2> /dev/null
|
||||
echo
|
||||
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
+ $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
# check if successful, the new executable should be there
|
||||
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
|
||||
if test "$line"
|
||||
then
|
||||
echo compilation and linking successful on host $i
|
||||
else
|
||||
- echo "$0: compile failed for $user.f on host $i"
|
||||
+ echo "$0: compile failed for $user on host $i"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
fi
|
||||
# remove the user subroutine on remote machine
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
|
||||
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3592,39 +3539,27 @@
|
||||
if test "$userhost"
|
||||
then
|
||||
echo
|
||||
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
- fi
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
+ echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
fi
|
||||
+ userobj=$usernoext.o
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTHIGHMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTHIGHMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi # if test $user
|
||||
|
||||
|
||||
@@ -3643,6 +3578,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3684,6 +3620,9 @@
|
||||
prgsav=yes
|
||||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
@@ -3777,7 +3716,7 @@
|
||||
else
|
||||
#dllrun >0
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
@@ -3902,7 +3841,7 @@
|
||||
# first copy over the user sub if local directories
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RCP $user.f $i:$DIR1/
|
||||
+ $RCP $user $i:$DIR1/
|
||||
fi
|
||||
# do the compilation on the other machine
|
||||
if test ${dirstatus[$counter]} = "shared"
|
||||
@@ -3915,20 +3854,20 @@
|
||||
remoteuser=$DIR1/`$BASENAME $user`
|
||||
$RSH $i /bin/rm $remoteprog 2> /dev/null
|
||||
echo
|
||||
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
+ $RSH $i $DIR2/tools/comp_damask_hmp $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
# check if successful, the new executable should be there
|
||||
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
|
||||
if test "$line"
|
||||
then
|
||||
echo compilation and linking successful on host $i
|
||||
else
|
||||
- echo "$0: compile failed for $user.f on host $i"
|
||||
+ echo "$0: compile failed for $user on host $i"
|
||||
exit 1
|
||||
fi
|
||||
# remove the user subroutine on remote machine
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
|
||||
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3938,37 +3877,25 @@
|
||||
if test "$userhost"
|
||||
then
|
||||
echo
|
||||
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
- fi
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
+ echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
fi
|
||||
+ userobj=$usernoext.o
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTHIGHMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTHIGHMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi # if test $user
|
||||
|
||||
|
||||
@@ -3987,6 +3914,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -4027,7 +3955,9 @@
|
||||
prgsav=yes
|
||||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
-
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
@@ -4146,7 +4076,7 @@
|
||||
else
|
||||
#dllrun >0
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
|
|
@ -0,0 +1,517 @@
|
|||
---
|
||||
+++
|
||||
@@ -136,6 +136,11 @@
|
||||
# is created. For job running in the background, the log #
|
||||
# file is always created. Default is "yes" #
|
||||
##############################################################################
|
||||
+# remove all Mentat paths from LD_LIBRARY_PATH
|
||||
+LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.1+([!(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
|
||||
# set DIR to the directory in which this script is
|
||||
REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIR=`dirname $REALCOM`
|
||||
@@ -302,7 +307,23 @@
|
||||
|
||||
. "$DIR/getarch"
|
||||
|
||||
+
|
||||
+# getting user subroutine file name
|
||||
+found=0
|
||||
+for i in "$@"; do
|
||||
+ if test $found = 1; then
|
||||
+ DAMASK_USER=$i
|
||||
+ found=0
|
||||
+ fi
|
||||
+ case $i in
|
||||
+ -u* | -U*)
|
||||
+ found=1
|
||||
+ ;;
|
||||
+ esac
|
||||
+done
|
||||
+# sourcing include_linux64 (needs DAMASK_USER to be set)
|
||||
. $MARC_INCLUDE
|
||||
+
|
||||
#
|
||||
|
||||
#
|
||||
@@ -405,7 +426,7 @@
|
||||
did=
|
||||
vid=
|
||||
user=
|
||||
-usersubname=
|
||||
+usernoext=
|
||||
objs=
|
||||
qid=background
|
||||
cpu=
|
||||
@@ -676,50 +697,19 @@
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user
|
||||
- basefile=`$BASENAME $value`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user.f
|
||||
- elif test ${basefile##*.} = F
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F`
|
||||
- usersubname=$user.F
|
||||
- elif test ${basefile##*.} = f90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f90`
|
||||
- usersubname=$user.f90
|
||||
- elif test ${basefile##*.} = F90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F90`
|
||||
- usersubname=$user.F90
|
||||
- fi
|
||||
+ user=$value
|
||||
case $user in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
user=`pwd`/$user
|
||||
- usersubname=`pwd`/$usersubname
|
||||
;;
|
||||
esac
|
||||
- if test ! -f $usersubname
|
||||
- then
|
||||
- if test -f $usersubname.f
|
||||
- then
|
||||
- usersubname=$usersubname.f
|
||||
- elif test -f $usersubname.F
|
||||
- then
|
||||
- usersubname=$usersubname.F
|
||||
- elif test -f $usersubname.f90
|
||||
- then
|
||||
- usersubname=$usersubname.f90
|
||||
- elif test -f $usersubname.F90
|
||||
- then
|
||||
- usersubname=$usersubname.F90
|
||||
- fi
|
||||
- fi
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
-obj | -OBJ)
|
||||
objs="$value"
|
||||
@@ -1207,12 +1197,12 @@
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
- if test "$usersubname"
|
||||
+ if test "$user"
|
||||
then
|
||||
- if test ! -f $usersubname
|
||||
+ if test ! -f $user
|
||||
then
|
||||
error="$error
|
||||
-user subroutine file $usersubname not accessible"
|
||||
+user subroutine file $user not accessible"
|
||||
fi
|
||||
fi
|
||||
if test "$objs"
|
||||
@@ -1531,7 +1521,7 @@
|
||||
Marc shared lib : $progdll
|
||||
Version type : $mode
|
||||
Job ID : $DIRJID/$jid$extra_job_info
|
||||
-User subroutine name : $usersubname
|
||||
+User subroutine name : $user
|
||||
User objects/libs : $objs
|
||||
Restart file job ID : $rid
|
||||
Substructure file ID : $sid
|
||||
@@ -1564,7 +1554,7 @@
|
||||
Marc shared lib : $progdll
|
||||
Version type : $mode
|
||||
Job ID : $DIRJID/$jid$extra_job_info
|
||||
-User subroutine name : $usersubname
|
||||
+User subroutine name : $user
|
||||
User objects/libs : $objs
|
||||
Restart file job ID : $rid
|
||||
Substructure file ID : $sid
|
||||
@@ -1687,7 +1677,7 @@
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
|
||||
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
if test "$value"
|
||||
then
|
||||
@@ -1696,50 +1686,19 @@
|
||||
user=
|
||||
;;
|
||||
*)
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user
|
||||
- basefile=`$BASENAME $value`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user.f
|
||||
- elif test ${basefile##*.} = F
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F`
|
||||
- usersubname=$user.F
|
||||
- elif test ${basefile##*.} = f90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f90`
|
||||
- usersubname=$user.f90
|
||||
- elif test ${basefile##*.} = F90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F90`
|
||||
- usersubname=$user.F90
|
||||
- fi
|
||||
+ user=$value
|
||||
case $user in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
user=`pwd`/$user
|
||||
- usersubname=`pwd`/$usersubname
|
||||
;;
|
||||
esac
|
||||
- if test ! -f $usersubname
|
||||
- then
|
||||
- if test -f $usersubname.f
|
||||
- then
|
||||
- usersubname=$usersubname.f
|
||||
- elif test -f $usersubname.F
|
||||
- then
|
||||
- usersubname=$usersubname.F
|
||||
- elif test -f $usersubname.f90
|
||||
- then
|
||||
- usersubname=$usersubname.f90
|
||||
- elif test -f $usersubname.F90
|
||||
- then
|
||||
- usersubname=$usersubname.F90
|
||||
- fi
|
||||
- fi
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
@@ -2274,11 +2233,12 @@
|
||||
#
|
||||
# user subroutine used
|
||||
#
|
||||
+# add DAMASK options for linking
|
||||
+ DAMASK="-lstdc++"
|
||||
|
||||
if test "$user"
|
||||
then
|
||||
-# program=$user.marc
|
||||
- program=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ program=$usernoext.marc
|
||||
case $program in
|
||||
\/* | \.\/*)
|
||||
bd=
|
||||
@@ -2391,7 +2351,7 @@
|
||||
fi
|
||||
if test "$user"
|
||||
then
|
||||
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
@@ -3274,44 +3234,27 @@
|
||||
echo
|
||||
if test "$user"
|
||||
then
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
- fi
|
||||
-
|
||||
+ userobj=$usernoext.o
|
||||
fi
|
||||
cat > $jid.runmarcscript << END4
|
||||
if test "$user"
|
||||
then
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- fi
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTLOWMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTLOWMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi
|
||||
|
||||
|
||||
@@ -3330,6 +3273,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3343,6 +3287,9 @@
|
||||
prgsav=yes
|
||||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
@@ -3389,7 +3336,7 @@
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes
|
||||
@@ -3555,7 +3502,7 @@
|
||||
# first copy over the user sub if local directories
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RCP $user.f $i:$DIR1/
|
||||
+ $RCP $user $i:$DIR1/
|
||||
fi
|
||||
# do the compilation on the other machine
|
||||
if test ${dirstatus[$counter]} = "shared"
|
||||
@@ -3568,21 +3515,21 @@
|
||||
remoteuser=$DIR1/`$BASENAME $user`
|
||||
$RSH $i /bin/rm $remoteprog 2> /dev/null
|
||||
echo
|
||||
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
+ $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
# check if successful, the new executable should be there
|
||||
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
|
||||
if test "$line"
|
||||
then
|
||||
echo compilation and linking successful on host $i
|
||||
else
|
||||
- echo "$0: compile failed for $user.f on host $i"
|
||||
+ echo "$0: compile failed for $user on host $i"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
fi
|
||||
# remove the user subroutine on remote machine
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
|
||||
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3592,39 +3539,27 @@
|
||||
if test "$userhost"
|
||||
then
|
||||
echo
|
||||
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
- fi
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
+ echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
fi
|
||||
+ userobj=$usernoext.o
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTLOWMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTLOWMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi # if test $user
|
||||
|
||||
|
||||
@@ -3643,6 +3578,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3684,6 +3620,9 @@
|
||||
prgsav=yes
|
||||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
@@ -3777,7 +3716,7 @@
|
||||
else
|
||||
#dllrun >0
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
@@ -3902,7 +3841,7 @@
|
||||
# first copy over the user sub if local directories
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RCP $user.f $i:$DIR1/
|
||||
+ $RCP $user $i:$DIR1/
|
||||
fi
|
||||
# do the compilation on the other machine
|
||||
if test ${dirstatus[$counter]} = "shared"
|
||||
@@ -3915,20 +3854,20 @@
|
||||
remoteuser=$DIR1/`$BASENAME $user`
|
||||
$RSH $i /bin/rm $remoteprog 2> /dev/null
|
||||
echo
|
||||
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
+ $RSH $i $DIR2/tools/comp_damask_lmp $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
# check if successful, the new executable should be there
|
||||
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
|
||||
if test "$line"
|
||||
then
|
||||
echo compilation and linking successful on host $i
|
||||
else
|
||||
- echo "$0: compile failed for $user.f on host $i"
|
||||
+ echo "$0: compile failed for $user on host $i"
|
||||
exit 1
|
||||
fi
|
||||
# remove the user subroutine on remote machine
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
|
||||
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3938,37 +3877,25 @@
|
||||
if test "$userhost"
|
||||
then
|
||||
echo
|
||||
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
- fi
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
+ echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
fi
|
||||
+ userobj=$usernoext.o
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTLOWMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTLOWMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi # if test $user
|
||||
|
||||
|
||||
@@ -3987,6 +3914,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -4027,7 +3955,9 @@
|
||||
prgsav=yes
|
||||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
-
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
@@ -4146,7 +4076,7 @@
|
||||
else
|
||||
#dllrun >0
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
|
|
@ -0,0 +1,517 @@
|
|||
---
|
||||
+++
|
||||
@@ -136,6 +136,11 @@
|
||||
# is created. For job running in the background, the log #
|
||||
# file is always created. Default is "yes" #
|
||||
##############################################################################
|
||||
+# remove all Mentat paths from LD_LIBRARY_PATH
|
||||
+LD_LIBRARY_PATH=:$LD_LIBRARY_PATH:
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([!(:)])mentat2023.1+([!(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH//+([(:)])/:}
|
||||
+LD_LIBRARY_PATH=${LD_LIBRARY_PATH#:}; LD_LIBRARY_PATH=${LD_LIBRARY_PATH%:}
|
||||
# set DIR to the directory in which this script is
|
||||
REALCOM="`/bin/ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIR=`dirname $REALCOM`
|
||||
@@ -302,7 +307,23 @@
|
||||
|
||||
. "$DIR/getarch"
|
||||
|
||||
+
|
||||
+# getting user subroutine file name
|
||||
+found=0
|
||||
+for i in "$@"; do
|
||||
+ if test $found = 1; then
|
||||
+ DAMASK_USER=$i
|
||||
+ found=0
|
||||
+ fi
|
||||
+ case $i in
|
||||
+ -u* | -U*)
|
||||
+ found=1
|
||||
+ ;;
|
||||
+ esac
|
||||
+done
|
||||
+# sourcing include_linux64 (needs DAMASK_USER to be set)
|
||||
. $MARC_INCLUDE
|
||||
+
|
||||
#
|
||||
|
||||
#
|
||||
@@ -405,7 +426,7 @@
|
||||
did=
|
||||
vid=
|
||||
user=
|
||||
-usersubname=
|
||||
+usernoext=
|
||||
objs=
|
||||
qid=background
|
||||
cpu=
|
||||
@@ -676,50 +697,19 @@
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user
|
||||
- basefile=`$BASENAME $value`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user.f
|
||||
- elif test ${basefile##*.} = F
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F`
|
||||
- usersubname=$user.F
|
||||
- elif test ${basefile##*.} = f90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f90`
|
||||
- usersubname=$user.f90
|
||||
- elif test ${basefile##*.} = F90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F90`
|
||||
- usersubname=$user.F90
|
||||
- fi
|
||||
+ user=$value
|
||||
case $user in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
user=`pwd`/$user
|
||||
- usersubname=`pwd`/$usersubname
|
||||
;;
|
||||
esac
|
||||
- if test ! -f $usersubname
|
||||
- then
|
||||
- if test -f $usersubname.f
|
||||
- then
|
||||
- usersubname=$usersubname.f
|
||||
- elif test -f $usersubname.F
|
||||
- then
|
||||
- usersubname=$usersubname.F
|
||||
- elif test -f $usersubname.f90
|
||||
- then
|
||||
- usersubname=$usersubname.f90
|
||||
- elif test -f $usersubname.F90
|
||||
- then
|
||||
- usersubname=$usersubname.F90
|
||||
- fi
|
||||
- fi
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
-obj | -OBJ)
|
||||
objs="$value"
|
||||
@@ -1207,12 +1197,12 @@
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
- if test "$usersubname"
|
||||
+ if test "$user"
|
||||
then
|
||||
- if test ! -f $usersubname
|
||||
+ if test ! -f $user
|
||||
then
|
||||
error="$error
|
||||
-user subroutine file $usersubname not accessible"
|
||||
+user subroutine file $user not accessible"
|
||||
fi
|
||||
fi
|
||||
if test "$objs"
|
||||
@@ -1531,7 +1521,7 @@
|
||||
Marc shared lib : $progdll
|
||||
Version type : $mode
|
||||
Job ID : $DIRJID/$jid$extra_job_info
|
||||
-User subroutine name : $usersubname
|
||||
+User subroutine name : $user
|
||||
User objects/libs : $objs
|
||||
Restart file job ID : $rid
|
||||
Substructure file ID : $sid
|
||||
@@ -1564,7 +1554,7 @@
|
||||
Marc shared lib : $progdll
|
||||
Version type : $mode
|
||||
Job ID : $DIRJID/$jid$extra_job_info
|
||||
-User subroutine name : $usersubname
|
||||
+User subroutine name : $user
|
||||
User objects/libs : $objs
|
||||
Restart file job ID : $rid
|
||||
Substructure file ID : $sid
|
||||
@@ -1687,7 +1677,7 @@
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
- $ECHO "User subroutine name ($usersubname)? $ECHOTXT"
|
||||
+ $ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
if test "$value"
|
||||
then
|
||||
@@ -1696,50 +1686,19 @@
|
||||
user=
|
||||
;;
|
||||
*)
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user
|
||||
- basefile=`$BASENAME $value`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f`
|
||||
- usersubname=$user.f
|
||||
- elif test ${basefile##*.} = F
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F`
|
||||
- usersubname=$user.F
|
||||
- elif test ${basefile##*.} = f90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .f90`
|
||||
- usersubname=$user.f90
|
||||
- elif test ${basefile##*.} = F90
|
||||
- then
|
||||
- user=`dirname $value`/`$BASENAME $value .F90`
|
||||
- usersubname=$user.F90
|
||||
- fi
|
||||
+ user=$value
|
||||
case $user in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
user=`pwd`/$user
|
||||
- usersubname=`pwd`/$usersubname
|
||||
;;
|
||||
esac
|
||||
- if test ! -f $usersubname
|
||||
- then
|
||||
- if test -f $usersubname.f
|
||||
- then
|
||||
- usersubname=$usersubname.f
|
||||
- elif test -f $usersubname.F
|
||||
- then
|
||||
- usersubname=$usersubname.F
|
||||
- elif test -f $usersubname.f90
|
||||
- then
|
||||
- usersubname=$usersubname.f90
|
||||
- elif test -f $usersubname.F90
|
||||
- then
|
||||
- usersubname=$usersubname.F90
|
||||
- fi
|
||||
- fi
|
||||
+ usernoext=$user
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .for`
|
||||
+ usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f90`
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
@@ -2274,11 +2233,12 @@
|
||||
#
|
||||
# user subroutine used
|
||||
#
|
||||
+# add DAMASK options for linking
|
||||
+ DAMASK="-lstdc++"
|
||||
|
||||
if test "$user"
|
||||
then
|
||||
-# program=$user.marc
|
||||
- program=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ program=$usernoext.marc
|
||||
case $program in
|
||||
\/* | \.\/*)
|
||||
bd=
|
||||
@@ -2391,7 +2351,7 @@
|
||||
fi
|
||||
if test "$user"
|
||||
then
|
||||
- execpath=$DIRJOB/`$BASENAME $user .f`.marc
|
||||
+ execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
@@ -3274,44 +3234,27 @@
|
||||
echo
|
||||
if test "$user"
|
||||
then
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
- fi
|
||||
-
|
||||
+ userobj=$usernoext.o
|
||||
fi
|
||||
cat > $jid.runmarcscript << END4
|
||||
if test "$user"
|
||||
then
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- fi
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTRANMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTRANMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi
|
||||
|
||||
|
||||
@@ -3330,6 +3273,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3343,6 +3287,9 @@
|
||||
prgsav=yes
|
||||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
@@ -3389,7 +3336,7 @@
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes
|
||||
@@ -3555,7 +3502,7 @@
|
||||
# first copy over the user sub if local directories
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RCP $user.f $i:$DIR1/
|
||||
+ $RCP $user $i:$DIR1/
|
||||
fi
|
||||
# do the compilation on the other machine
|
||||
if test ${dirstatus[$counter]} = "shared"
|
||||
@@ -3568,21 +3515,21 @@
|
||||
remoteuser=$DIR1/`$BASENAME $user`
|
||||
$RSH $i /bin/rm $remoteprog 2> /dev/null
|
||||
echo
|
||||
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
+ $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
# check if successful, the new executable should be there
|
||||
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
|
||||
if test "$line"
|
||||
then
|
||||
echo compilation and linking successful on host $i
|
||||
else
|
||||
- echo "$0: compile failed for $user.f on host $i"
|
||||
+ echo "$0: compile failed for $user on host $i"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
fi
|
||||
# remove the user subroutine on remote machine
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
|
||||
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3592,39 +3539,27 @@
|
||||
if test "$userhost"
|
||||
then
|
||||
echo
|
||||
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
- fi
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
+ echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
fi
|
||||
+ userobj=$usernoext.o
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTRANMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTRANMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
echo " $PRODUCT Exit number 3"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi # if test $user
|
||||
|
||||
|
||||
@@ -3643,6 +3578,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -3684,6 +3620,9 @@
|
||||
prgsav=yes
|
||||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
@@ -3777,7 +3716,7 @@
|
||||
else
|
||||
#dllrun >0
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
@@ -3902,7 +3841,7 @@
|
||||
# first copy over the user sub if local directories
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RCP $user.f $i:$DIR1/
|
||||
+ $RCP $user $i:$DIR1/
|
||||
fi
|
||||
# do the compilation on the other machine
|
||||
if test ${dirstatus[$counter]} = "shared"
|
||||
@@ -3915,20 +3854,20 @@
|
||||
remoteuser=$DIR1/`$BASENAME $user`
|
||||
$RSH $i /bin/rm $remoteprog 2> /dev/null
|
||||
echo
|
||||
- $RSH $i $DIR2/tools/comp_user $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
+ $RSH $i $DIR2/tools/comp_damask_mp $DIR2 $DIR1 $remoteuser $remoteprog
|
||||
# check if successful, the new executable should be there
|
||||
line=`$RSH $i /bin/ls $remoteprog 2> /dev/null`
|
||||
if test "$line"
|
||||
then
|
||||
echo compilation and linking successful on host $i
|
||||
else
|
||||
- echo "$0: compile failed for $user.f on host $i"
|
||||
+ echo "$0: compile failed for $user on host $i"
|
||||
exit 1
|
||||
fi
|
||||
# remove the user subroutine on remote machine
|
||||
if test ${dirstatus[$counter]} = "local"
|
||||
then
|
||||
- $RSH $i /bin/rm $remoteuser.f 2> /dev/null
|
||||
+ $RSH $i /bin/rm $remoteuser 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
@@ -3938,37 +3877,25 @@
|
||||
if test "$userhost"
|
||||
then
|
||||
echo
|
||||
- echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
- fi
|
||||
- userobj=$DIRJOB/`$BASENAME $user .f`.o
|
||||
- basefile=`$BASENAME $usersubname`
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- usersub=$DIRJOB/`$BASENAME $user .f`.F
|
||||
- ln -sf "$user.f" "$usersub"
|
||||
- else
|
||||
- usersub=$usersubname
|
||||
+ echo "Compiling and linking user subroutine $user on host `hostname`"
|
||||
fi
|
||||
+ userobj=$usernoext.o
|
||||
if test $MACHINENAME = "CRAY"
|
||||
then
|
||||
- $FORTRAN $usersub || \
|
||||
+ $DFORTRANMP $user || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
else
|
||||
- $FORTRAN $usersub -o $userobj || \
|
||||
+ $DFORTRANMP $user -o $userobj || \
|
||||
{
|
||||
- echo "$0: compile failed for $user.f"
|
||||
+ echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
fi
|
||||
- if test ${basefile##*.} = f
|
||||
- then
|
||||
- /bin/rm -f "$usersub"
|
||||
- fi
|
||||
fi # if test $user
|
||||
|
||||
|
||||
@@ -3987,6 +3914,7 @@
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
+ $DAMASK \
|
||||
$SFLIB \
|
||||
$OPENSSL_LIB \
|
||||
$SYSLIBS \
|
||||
@@ -4027,7 +3955,9 @@
|
||||
prgsav=yes
|
||||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
-
|
||||
+/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
+/bin/rm $DIRJOB/*_genmod.f90 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
@@ -4146,7 +4076,7 @@
|
||||
else
|
||||
#dllrun >0
|
||||
if test $cpdll = yes; then
|
||||
- filename=`basename $usersubname .f`
|
||||
+ filename=$usernoext
|
||||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
|
|
@ -0,0 +1,24 @@
|
|||
---
|
||||
+++
|
||||
@@ -1,18 +1,5 @@
|
||||
#!/bin/sh
|
||||
-# This script opens a window running an editor. The default window is an
|
||||
-# xterm, and the default editor is vi. These may be customized.
|
||||
+# This script opens a window running an editor.
|
||||
+# The command to invoke the editor is specified during DAMASK installation
|
||||
|
||||
-dir=
|
||||
-for d in /usr/bin /usr/bin/X11; do
|
||||
- if test -x "$d/xterm"; then
|
||||
- dir="$d"
|
||||
- break
|
||||
- fi
|
||||
-done
|
||||
-
|
||||
-if test -z "$dir"; then
|
||||
- echo "$0: Could not find xterm"
|
||||
- exit 1
|
||||
-fi
|
||||
-
|
||||
-"$dir/xterm" -T "vi $*" -n "vi $*" -e vi $*
|
||||
+%EDITOR% $*
|
||||
|
|
@ -0,0 +1,38 @@
|
|||
---
|
||||
+++
|
||||
@@ -63,10 +63,10 @@
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
-if [ "$slv" == "marc" ]; then
|
||||
+if [ "$slv" = "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
-if [ "$slv" == "datfit" ]; then
|
||||
+if [ "$slv" = "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
@@ -91,6 +91,7 @@
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
+ srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
@@ -189,12 +190,12 @@
|
||||
unset PYTHONPATH
|
||||
|
||||
if [ "$doe_first" = "-" ]; then # submit of regular Marc job
|
||||
- "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
|
||||
+ "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b y $nprocds $nprocd \
|
||||
$srcfile $restart $postfile $viewfactorsfile $hostfile \
|
||||
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
|
||||
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
|
||||
else # submit of a DoE Marc job
|
||||
- "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
|
||||
+ "${DIR}/tools/run_damask_hmp" $slv -j $job -v n -b n $nprocds $nprocd \
|
||||
$srcfile $restart $postfile $viewfactorsfile $hostfile \
|
||||
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
|
||||
$assem_recov_nthread $nthread $nsolver $mode $gpu
|
||||
|
|
@ -0,0 +1,38 @@
|
|||
---
|
||||
+++
|
||||
@@ -63,10 +63,10 @@
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
-if [ "$slv" == "marc" ]; then
|
||||
+if [ "$slv" = "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
-if [ "$slv" == "datfit" ]; then
|
||||
+if [ "$slv" = "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
@@ -91,6 +91,7 @@
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
+ srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
@@ -189,12 +190,12 @@
|
||||
unset PYTHONPATH
|
||||
|
||||
if [ "$doe_first" = "-" ]; then # submit of regular Marc job
|
||||
- "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
|
||||
+ "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b y $nprocds $nprocd \
|
||||
$srcfile $restart $postfile $viewfactorsfile $hostfile \
|
||||
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
|
||||
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
|
||||
else # submit of a DoE Marc job
|
||||
- "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
|
||||
+ "${DIR}/tools/run_damask_mp" $slv -j $job -v n -b n $nprocds $nprocd \
|
||||
$srcfile $restart $postfile $viewfactorsfile $hostfile \
|
||||
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
|
||||
$assem_recov_nthread $nthread $nsolver $mode $gpu
|
||||
|
|
@ -0,0 +1,38 @@
|
|||
---
|
||||
+++
|
||||
@@ -63,10 +63,10 @@
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
-if [ "$slv" == "marc" ]; then
|
||||
+if [ "$slv" = "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
-if [ "$slv" == "datfit" ]; then
|
||||
+if [ "$slv" = "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
@@ -91,6 +91,7 @@
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
+ srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
@@ -189,12 +190,12 @@
|
||||
unset PYTHONPATH
|
||||
|
||||
if [ "$doe_first" = "-" ]; then # submit of regular Marc job
|
||||
- "${DIR}/tools/run_marc" $slv -j $job -v n -b y $nprocds $nprocd \
|
||||
+ "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b y $nprocds $nprocd \
|
||||
$srcfile $restart $postfile $viewfactorsfile $hostfile \
|
||||
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
|
||||
$assem_recov_nthread $nthread $nsolver $mode $gpu > /dev/null 2>&1
|
||||
else # submit of a DoE Marc job
|
||||
- "${DIR}/tools/run_marc" $slv -j $job -v n -b n $nprocds $nprocd \
|
||||
+ "${DIR}/tools/run_damask_lmp" $slv -j $job -v n -b n $nprocds $nprocd \
|
||||
$srcfile $restart $postfile $viewfactorsfile $hostfile \
|
||||
$compat $copy_datfile $copy_postfile $scr_dir $dcoup \
|
||||
$assem_recov_nthread $nthread $nsolver $mode $gpu
|
||||
|
|
@ -0,0 +1,158 @@
|
|||
---
|
||||
+++
|
||||
@@ -362,11 +362,18 @@
|
||||
}
|
||||
button {
|
||||
position +25 =
|
||||
- size 25 4
|
||||
+ size 18 4
|
||||
text "ADVANCED JOB SUBMISSION"
|
||||
help "job_run#Job Submission And Control"
|
||||
popmenu job_submit_adv_pm
|
||||
}
|
||||
+ button {
|
||||
+ position +18 =
|
||||
+ size 7 4
|
||||
+ text "DAMASK"
|
||||
+ help "damask_run#Job Submission And Control"
|
||||
+ popmenu damask
|
||||
+ }
|
||||
button {
|
||||
position 0 +4
|
||||
size 16 4
|
||||
@@ -1303,6 +1310,135 @@
|
||||
}
|
||||
|
||||
|
||||
+#--------------------------------------------------------------------------------------------------
|
||||
+popmenu damask {
|
||||
+
|
||||
+#ifdef QT_MENTAT
|
||||
+ text "DAMASK.MPIE.DE"
|
||||
+#endif
|
||||
+
|
||||
+ group {
|
||||
+#ifndef QT_MENTAT
|
||||
+ label {
|
||||
+ position 0 0
|
||||
+ size 50 4
|
||||
+ text "DAMASK.MPIE.DE"
|
||||
+ }
|
||||
+#endif
|
||||
+
|
||||
+ label {
|
||||
+ position 1 6
|
||||
+ size 13 6
|
||||
+ text "Optimzation"
|
||||
+ border_width 1
|
||||
+ border_color black
|
||||
+ }
|
||||
+
|
||||
+ label {
|
||||
+ position +13 =
|
||||
+ size 20 6
|
||||
+ text "write Input"
|
||||
+ border_width 1
|
||||
+ border_color black
|
||||
+ }
|
||||
+
|
||||
+ label {
|
||||
+ position +18 =
|
||||
+ size 30 6
|
||||
+ text "do not write Inp."
|
||||
+ border_width 1
|
||||
+ border_color black
|
||||
+ }
|
||||
+
|
||||
+ label {
|
||||
+ position -32 +6
|
||||
+ size 12 6
|
||||
+ text "O3 / OpenMP"
|
||||
+ border_width 1
|
||||
+ border_color black
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position +12 =
|
||||
+ size 20 6
|
||||
+ text "Submit"
|
||||
+ command "*submit_job 4 *monitor_job"
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position +20 =
|
||||
+ size 20 6
|
||||
+ text "Execute"
|
||||
+ command "*execute_job 4 *monitor_job"
|
||||
+ }
|
||||
+
|
||||
+ label {
|
||||
+ position -32 +6
|
||||
+ size 12 6
|
||||
+ text "O1 / OpenMP"
|
||||
+ border_width 1
|
||||
+ border_color black
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position +12 =
|
||||
+ size 20 6
|
||||
+ text "Submit"
|
||||
+ command "*submit_job 5 *monitor_job"
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position +20 =
|
||||
+ size 20 6
|
||||
+ text "Execute"
|
||||
+ command "*execute_job 5 *monitor_job"
|
||||
+ }
|
||||
+
|
||||
+ label {
|
||||
+ position -32 +6
|
||||
+ size 12 6
|
||||
+ text "O0 / OpenMP"
|
||||
+ border_width 1
|
||||
+ border_color black
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position +12 =
|
||||
+ size 20 6
|
||||
+ text "Submit"
|
||||
+ command "*submit_job 6 *monitor_job"
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position +20 =
|
||||
+ size 20 6
|
||||
+ text "Execute"
|
||||
+ command "*execute_job 6 *monitor_job"
|
||||
+ }
|
||||
+
|
||||
+ popdown {
|
||||
+ position 19 +8
|
||||
+ size 12 8
|
||||
+ text "CANCEL"
|
||||
+ }
|
||||
+}
|
||||
+
|
||||
+ window {
|
||||
+ parent mentat
|
||||
+ origin 38 8
|
||||
+#ifdef DCOM
|
||||
+ size 50 100
|
||||
+#else
|
||||
+ size 50 94
|
||||
+#endif
|
||||
+ background_color body
|
||||
+ border_width 1
|
||||
+ border_color border
|
||||
+ buffering single
|
||||
+ }
|
||||
+ mode permanent
|
||||
+}
|
||||
+
|
||||
#--------------------------------------------------------------------------------------------------
|
||||
popmenu job_exit_msg_pm {
|
||||
|
||||
|
|
@ -106,15 +106,12 @@ class ConfigMaterial(Config):
|
|||
Load DREAM.3D (HDF5) file.
|
||||
|
||||
Data in DREAM.3D files can be stored per cell ('CellData')
|
||||
and/or per grain ('Grain Data'). Per default, cell-wise data
|
||||
is assumed.
|
||||
|
||||
damask.Grid.load_DREAM3D allows to get the corresponding geometry
|
||||
for the grid solver.
|
||||
and/or per grain ('Grain Data'). Per default, i.e. if
|
||||
'grain_data' is None, cell-wise data is assumed.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
fname : str
|
||||
fname : str or pathlib.Path
|
||||
Filename of the DREAM.3D (HDF5) file.
|
||||
grain_data : str
|
||||
Name of the group (folder) containing grain-wise data. Defaults
|
||||
|
|
@ -140,19 +137,26 @@ class ConfigMaterial(Config):
|
|||
and grain- or cell-wise data. Defaults to None, in which case
|
||||
it is set as the path that contains _SIMPL_GEOMETRY/SPACING.
|
||||
|
||||
Notes
|
||||
-----
|
||||
Homogenization and phase entries are emtpy and need to be defined separately.
|
||||
|
||||
Returns
|
||||
-------
|
||||
loaded : damask.ConfigMaterial
|
||||
Material configuration from file.
|
||||
|
||||
Notes
|
||||
-----
|
||||
damask.Grid.load_DREAM3D gives the corresponding geometry for
|
||||
the grid solver.
|
||||
|
||||
For cell-wise data, only unique combinations of
|
||||
orientation and phase are considered.
|
||||
|
||||
Homogenization and phase entries are emtpy and need to be
|
||||
defined separately.
|
||||
|
||||
"""
|
||||
b = util.DREAM3D_base_group(fname) if base_group is None else base_group
|
||||
c = util.DREAM3D_cell_data_group(fname) if cell_data is None else cell_data
|
||||
f = h5py.File(fname,'r')
|
||||
with h5py.File(fname, 'r') as f:
|
||||
b = util.DREAM3D_base_group(f) if base_group is None else base_group
|
||||
c = util.DREAM3D_cell_data_group(f) if cell_data is None else cell_data
|
||||
|
||||
if grain_data is None:
|
||||
phase = f['/'.join([b,c,phases])][()].flatten()
|
||||
|
|
|
|||
|
|
@ -2,11 +2,11 @@ from typing import Optional, Union, Dict, List, Tuple
|
|||
|
||||
import numpy as np
|
||||
|
||||
from ._typehints import FloatSequence, CrystalFamily, CrystalLattice, CrystalKinematics
|
||||
from ._typehints import FloatSequence, CrystalFamily, BravaisLattice, CrystalKinematics
|
||||
from . import util
|
||||
from . import Rotation
|
||||
|
||||
lattice_symmetries: Dict[CrystalLattice, CrystalFamily] = {
|
||||
lattice_symmetries: Dict[BravaisLattice, CrystalFamily] = {
|
||||
'aP': 'triclinic',
|
||||
|
||||
'mP': 'monoclinic',
|
||||
|
|
@ -27,7 +27,7 @@ lattice_symmetries: Dict[CrystalLattice, CrystalFamily] = {
|
|||
'cF': 'cubic',
|
||||
}
|
||||
|
||||
orientation_relationships: Dict[str, Dict[CrystalLattice,np.ndarray]] = {
|
||||
orientation_relationships: Dict[str, Dict[BravaisLattice,np.ndarray]] = {
|
||||
'KS': {
|
||||
'cF': np.array([
|
||||
[[-1, 0, 1],[ 1, 1, 1]],
|
||||
|
|
@ -323,7 +323,7 @@ class Crystal():
|
|||
|
||||
def __init__(self, *,
|
||||
family: Optional[CrystalFamily] = None,
|
||||
lattice: Optional[CrystalLattice] = None,
|
||||
lattice: Optional[BravaisLattice] = None,
|
||||
a: Optional[float] = None, b: Optional[float] = None, c: Optional[float] = None,
|
||||
alpha: Optional[float] = None, beta: Optional[float] = None, gamma: Optional[float] = None,
|
||||
degrees: bool = False):
|
||||
|
|
@ -548,7 +548,17 @@ class Crystal():
|
|||
|
||||
@property
|
||||
def symmetry_operations(self) -> Rotation:
|
||||
"""Symmetry operations as Rotations."""
|
||||
"""
|
||||
Return symmetry operations.
|
||||
|
||||
References
|
||||
----------
|
||||
U.F. Kocks et al.,
|
||||
Texture and Anisotropy:
|
||||
Preferred Orientations in Polycrystals and their Effect on Materials Properties.
|
||||
Cambridge University Press 1998. Table II
|
||||
|
||||
"""
|
||||
_symmetry_operations: Dict[CrystalFamily, List] = {
|
||||
'cubic': [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
|
|
@ -772,28 +782,28 @@ class Crystal():
|
|||
Directions and planes of deformation mode families.
|
||||
|
||||
"""
|
||||
_kinematics: Dict[CrystalLattice, Dict[CrystalKinematics, List[np.ndarray]]] = {
|
||||
_kinematics: Dict[BravaisLattice, Dict[CrystalKinematics, List[np.ndarray]]] = {
|
||||
'cF': {
|
||||
'slip': [np.array([
|
||||
[+0,+1,-1, +1,+1,+1],
|
||||
[-1,+0,+1, +1,+1,+1],
|
||||
[+1,-1,+0, +1,+1,+1],
|
||||
[+0,-1,-1, -1,-1,+1],
|
||||
[+1,+0,+1, -1,-1,+1],
|
||||
[-1,+1,+0, -1,-1,+1],
|
||||
[+0,-1,+1, +1,-1,-1],
|
||||
[-1,+0,-1, +1,-1,-1],
|
||||
[+1,+1,+0, +1,-1,-1],
|
||||
[+0,+1,+1, -1,+1,-1],
|
||||
[+1,+0,-1, -1,+1,-1],
|
||||
[-1,-1,+0, -1,+1,-1]]),
|
||||
[ 0,+1,-1, +1,+1,+1],
|
||||
[-1, 0,+1, +1,+1,+1],
|
||||
[+1,-1, 0, +1,+1,+1],
|
||||
[ 0,-1,-1, -1,-1,+1],
|
||||
[+1, 0,+1, -1,-1,+1],
|
||||
[-1,+1, 0, -1,-1,+1],
|
||||
[ 0,-1,+1, +1,-1,-1],
|
||||
[-1, 0,-1, +1,-1,-1],
|
||||
[+1,+1, 0, +1,-1,-1],
|
||||
[ 0,+1,+1, -1,+1,-1],
|
||||
[+1, 0,-1, -1,+1,-1],
|
||||
[-1,-1, 0, -1,+1,-1]]),
|
||||
np.array([
|
||||
[+1,+1,+0, +1,-1,+0],
|
||||
[+1,-1,+0, +1,+1,+0],
|
||||
[+1,+0,+1, +1,+0,-1],
|
||||
[+1,+0,-1, +1,+0,+1],
|
||||
[+0,+1,+1, +0,+1,-1],
|
||||
[+0,+1,-1, +0,+1,+1]])],
|
||||
[+1,+1, 0, +1,-1, 0],
|
||||
[+1,-1, 0, +1,+1, 0],
|
||||
[+1, 0,+1, +1, 0,-1],
|
||||
[+1, 0,-1, +1, 0,+1],
|
||||
[ 0,+1,+1, 0,+1,-1],
|
||||
[ 0,+1,-1, 0,+1,+1]])],
|
||||
'twin': [np.array([
|
||||
[-2, 1, 1, 1, 1, 1],
|
||||
[ 1,-2, 1, 1, 1, 1],
|
||||
|
|
@ -810,18 +820,18 @@ class Crystal():
|
|||
},
|
||||
'cI': {
|
||||
'slip': [np.array([
|
||||
[+1,-1,+1, +0,+1,+1],
|
||||
[-1,-1,+1, +0,+1,+1],
|
||||
[+1,+1,+1, +0,-1,+1],
|
||||
[-1,+1,+1, +0,-1,+1],
|
||||
[-1,+1,+1, +1,+0,+1],
|
||||
[-1,-1,+1, +1,+0,+1],
|
||||
[+1,+1,+1, -1,+0,+1],
|
||||
[+1,-1,+1, -1,+0,+1],
|
||||
[-1,+1,+1, +1,+1,+0],
|
||||
[-1,+1,-1, +1,+1,+0],
|
||||
[+1,+1,+1, -1,+1,+0],
|
||||
[+1,+1,-1, -1,+1,+0]]),
|
||||
[+1,-1,+1, 0,+1,+1],
|
||||
[-1,-1,+1, 0,-1,-1],
|
||||
[+1,+1,+1, 0,+1,-1],
|
||||
[-1,+1,+1, 0,-1,+1],
|
||||
[-1,+1,+1, -1, 0,-1],
|
||||
[-1,-1,+1, +1, 0,+1],
|
||||
[+1,+1,+1, -1, 0,+1],
|
||||
[+1,-1,+1, +1, 0,-1],
|
||||
[-1,+1,+1, +1,+1, 0],
|
||||
[+1,-1,+1, -1,-1, 0],
|
||||
[+1,+1,+1, +1,-1, 0],
|
||||
[-1,-1,+1, -1,+1, 0]]),
|
||||
np.array([
|
||||
[-1,+1,+1, +2,+1,+1],
|
||||
[+1,+1,+1, -2,+1,+1],
|
||||
|
|
@ -876,33 +886,33 @@ class Crystal():
|
|||
},
|
||||
'hP': {
|
||||
'slip': [np.array([
|
||||
[+2,-1,-1,+0, +0,+0,+0,+1],
|
||||
[-1,+2,-1,+0, +0,+0,+0,+1],
|
||||
[-1,-1,+2,+0, +0,+0,+0,+1]]),
|
||||
[+2,-1,-1, 0, 0, 0, 0,+1],
|
||||
[-1,+2,-1, 0, 0, 0, 0,+1],
|
||||
[-1,-1,+2, 0, 0, 0, 0,+1]]),
|
||||
np.array([
|
||||
[+2,-1,-1,+0, +0,+1,-1,+0],
|
||||
[-1,+2,-1,+0, -1,+0,+1,+0],
|
||||
[-1,-1,+2,+0, +1,-1,+0,+0]]),
|
||||
[+2,-1,-1, 0, 0,+1,-1, 0],
|
||||
[-1,+2,-1, 0, -1, 0,+1, 0],
|
||||
[-1,-1,+2, 0, +1,-1, 0, 0]]),
|
||||
np.array([
|
||||
[-1,+2,-1,+0, +1,+0,-1,+1],
|
||||
[-2,+1,+1,+0, +0,+1,-1,+1],
|
||||
[-1,-1,+2,+0, -1,+1,+0,+1],
|
||||
[+1,-2,+1,+0, -1,+0,+1,+1],
|
||||
[+2,-1,-1,+0, +0,-1,+1,+1],
|
||||
[+1,+1,-2,+0, +1,-1,+0,+1]]),
|
||||
[-1,+2,-1, 0, +1, 0,-1,+1],
|
||||
[-2,+1,+1, 0, 0,+1,-1,+1],
|
||||
[-1,-1,+2, 0, -1,+1, 0,+1],
|
||||
[+1,-2,+1, 0, -1, 0,+1,+1],
|
||||
[+2,-1,-1, 0, 0,-1,+1,+1],
|
||||
[+1,+1,-2, 0, +1,-1, 0,+1]]),
|
||||
np.array([
|
||||
[-2,+1,+1,+3, +1,+0,-1,+1],
|
||||
[-1,-1,+2,+3, +1,+0,-1,+1],
|
||||
[-1,-1,+2,+3, +0,+1,-1,+1],
|
||||
[+1,-2,+1,+3, +0,+1,-1,+1],
|
||||
[+1,-2,+1,+3, -1,+1,+0,+1],
|
||||
[+2,-1,-1,+3, -1,+1,+0,+1],
|
||||
[+2,-1,-1,+3, -1,+0,+1,+1],
|
||||
[+1,+1,-2,+3, -1,+0,+1,+1],
|
||||
[+1,+1,-2,+3, +0,-1,+1,+1],
|
||||
[-1,+2,-1,+3, +0,-1,+1,+1],
|
||||
[-1,+2,-1,+3, +1,-1,+0,+1],
|
||||
[-2,+1,+1,+3, +1,-1,+0,+1]]),
|
||||
[-2,+1,+1,+3, +1, 0,-1,+1],
|
||||
[-1,-1,+2,+3, +1, 0,-1,+1],
|
||||
[-1,-1,+2,+3, 0,+1,-1,+1],
|
||||
[+1,-2,+1,+3, 0,+1,-1,+1],
|
||||
[+1,-2,+1,+3, -1,+1, 0,+1],
|
||||
[+2,-1,-1,+3, -1,+1, 0,+1],
|
||||
[+2,-1,-1,+3, -1, 0,+1,+1],
|
||||
[+1,+1,-2,+3, -1, 0,+1,+1],
|
||||
[+1,+1,-2,+3, 0,-1,+1,+1],
|
||||
[-1,+2,-1,+3, 0,-1,+1,+1],
|
||||
[-1,+2,-1,+3, +1,-1, 0,+1],
|
||||
[-2,+1,+1,+3, +1,-1, 0,+1]]),
|
||||
np.array([
|
||||
[-1,-1,+2,+3, +1,+1,-2,+2],
|
||||
[+1,-2,+1,+3, -1,+2,-1,+2],
|
||||
|
|
@ -941,61 +951,61 @@ class Crystal():
|
|||
},
|
||||
'tI': {
|
||||
'slip': [np.array([
|
||||
[+0,+0,+1, +1,+0,+0],
|
||||
[+0,+0,+1, +0,+1,+0]]),
|
||||
[ 0, 0,+1, +1, 0, 0],
|
||||
[ 0, 0,+1, 0,+1, 0]]),
|
||||
np.array([
|
||||
[+0,+0,+1, +1,+1,+0],
|
||||
[+0,+0,+1, -1,+1,+0]]),
|
||||
[ 0, 0,+1, +1,+1, 0],
|
||||
[ 0, 0,+1, -1,+1, 0]]),
|
||||
np.array([
|
||||
[+0,+1,+0, +1,+0,+0],
|
||||
[+1,+0,+0, +0,+1,+0]]),
|
||||
[ 0,+1, 0, +1, 0, 0],
|
||||
[+1, 0, 0, 0,+1, 0]]),
|
||||
np.array([
|
||||
[+1,-1,+1, +1,+1,+0],
|
||||
[+1,-1,-1, +1,+1,+0],
|
||||
[-1,-1,-1, -1,+1,+0],
|
||||
[-1,-1,+1, -1,+1,+0]]),
|
||||
[+1,-1,+1, +1,+1, 0],
|
||||
[+1,-1,-1, +1,+1, 0],
|
||||
[-1,-1,-1, -1,+1, 0],
|
||||
[-1,-1,+1, -1,+1, 0]]),
|
||||
np.array([
|
||||
[+1,-1,+0, +1,+1,+0],
|
||||
[+1,+1,+0, +1,-1,+0]]),
|
||||
[+1,-1, 0, +1,+1, 0],
|
||||
[+1,+1, 0, +1,-1, 0]]),
|
||||
np.array([
|
||||
[+0,+1,+1, +1,+0,+0],
|
||||
[+0,-1,+1, +1,+0,+0],
|
||||
[-1,+0,+1, +0,+1,+0],
|
||||
[+1,+0,+1, +0,+1,+0]]),
|
||||
[ 0,+1,+1, +1, 0, 0],
|
||||
[ 0,-1,+1, +1, 0, 0],
|
||||
[-1, 0,+1, 0,+1, 0],
|
||||
[+1, 0,+1, 0,+1, 0]]),
|
||||
np.array([
|
||||
[+0,+1,+0, +0,+0,+1],
|
||||
[+1,+0,+0, +0,+0,+1]]),
|
||||
[ 0,+1, 0, 0, 0,+1],
|
||||
[+1, 0, 0, 0, 0,+1]]),
|
||||
np.array([
|
||||
[+1,+1,+0, +0,+0,+1],
|
||||
[-1,+1,+0, +0,+0,+1]]),
|
||||
[+1,+1, 0, 0, 0,+1],
|
||||
[-1,+1, 0, 0, 0,+1]]),
|
||||
np.array([
|
||||
[+0,+1,-1, +0,+1,+1],
|
||||
[+0,-1,-1, +0,-1,+1],
|
||||
[-1,+0,-1, -1,+0,+1],
|
||||
[+1,+0,-1, +1,+0,+1]]),
|
||||
[ 0,+1,-1, 0,+1,+1],
|
||||
[ 0,-1,-1, 0,-1,+1],
|
||||
[-1, 0,-1, -1, 0,+1],
|
||||
[+1, 0,-1, +1, 0,+1]]),
|
||||
np.array([
|
||||
[+1,-1,+1, +0,+1,+1],
|
||||
[+1,+1,-1, +0,+1,+1],
|
||||
[+1,+1,+1, +0,+1,-1],
|
||||
[-1,+1,+1, +0,+1,-1],
|
||||
[+1,-1,-1, +1,+0,+1],
|
||||
[-1,-1,+1, +1,+0,+1],
|
||||
[+1,+1,+1, +1,+0,-1],
|
||||
[+1,-1,+1, +1,+0,-1]]),
|
||||
[+1,-1,+1, 0,+1,+1],
|
||||
[+1,+1,-1, 0,+1,+1],
|
||||
[+1,+1,+1, 0,+1,-1],
|
||||
[-1,+1,+1, 0,+1,-1],
|
||||
[+1,-1,-1, +1, 0,+1],
|
||||
[-1,-1,+1, +1, 0,+1],
|
||||
[+1,+1,+1, +1, 0,-1],
|
||||
[+1,-1,+1, +1, 0,-1]]),
|
||||
np.array([
|
||||
[+1,+0,+0, +0,+1,+1],
|
||||
[+1,+0,+0, +0,+1,-1],
|
||||
[+0,+1,+0, +1,+0,+1],
|
||||
[+0,+1,+0, +1,+0,-1]]),
|
||||
[+1, 0, 0, 0,+1,+1],
|
||||
[+1, 0, 0, 0,+1,-1],
|
||||
[ 0,+1, 0, +1, 0,+1],
|
||||
[ 0,+1, 0, +1, 0,-1]]),
|
||||
np.array([
|
||||
[+0,+1,-1, +2,+1,+1],
|
||||
[+0,-1,-1, +2,-1,+1],
|
||||
[+1,+0,-1, +1,+2,+1],
|
||||
[-1,+0,-1, -1,+2,+1],
|
||||
[+0,+1,-1, -2,+1,+1],
|
||||
[+0,-1,-1, -2,-1,+1],
|
||||
[-1,+0,-1, -1,-2,+1],
|
||||
[+1,+0,-1, +1,-2,+1]]),
|
||||
[ 0,+1,-1, +2,+1,+1],
|
||||
[ 0,-1,-1, +2,-1,+1],
|
||||
[+1, 0,-1, +1,+2,+1],
|
||||
[-1, 0,-1, -1,+2,+1],
|
||||
[ 0,+1,-1, -2,+1,+1],
|
||||
[ 0,-1,-1, -2,-1,+1],
|
||||
[-1, 0,-1, -1,-2,+1],
|
||||
[+1, 0,-1, +1,-2,+1]]),
|
||||
np.array([
|
||||
[-1,+1,+1, +2,+1,+1],
|
||||
[-1,-1,+1, +2,-1,+1],
|
||||
|
|
@ -1015,7 +1025,7 @@ class Crystal():
|
|||
|
||||
|
||||
def relation_operations(self,
|
||||
model: str) -> Tuple[CrystalLattice, Rotation]:
|
||||
model: str) -> Tuple[BravaisLattice, Rotation]:
|
||||
"""
|
||||
Crystallographic orientation relationships for phase transformations.
|
||||
|
||||
|
|
|
|||
|
|
@ -358,14 +358,14 @@ class Grid:
|
|||
"""
|
||||
Load DREAM.3D (HDF5) file.
|
||||
|
||||
Data in DREAM.3D files can be stored per cell ('CellData') and/or
|
||||
per grain ('Grain Data'). Per default, cell-wise data is assumed.
|
||||
Data in DREAM.3D files can be stored per cell ('CellData')
|
||||
and/or per grain ('Grain Data'). Per default, i.e. if
|
||||
'feature_IDs' is None, cell-wise data is assumed.
|
||||
|
||||
damask.ConfigMaterial.load_DREAM3D gives the corresponding material definition.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
fname : str or or pathlib.Path
|
||||
fname : str or pathlib.Path
|
||||
Filename of the DREAM.3D (HDF5) file.
|
||||
feature_IDs : str, optional
|
||||
Name of the dataset containing the mapping between cells and
|
||||
|
|
@ -392,10 +392,18 @@ class Grid:
|
|||
loaded : damask.Grid
|
||||
Grid-based geometry from file.
|
||||
|
||||
Notes
|
||||
-----
|
||||
damask.ConfigMaterial.load_DREAM3D gives the corresponding
|
||||
material definition.
|
||||
|
||||
For cell-wise data, only unique combinations of
|
||||
orientation and phase are considered.
|
||||
|
||||
"""
|
||||
b = util.DREAM3D_base_group(fname) if base_group is None else base_group
|
||||
c = util.DREAM3D_cell_data_group(fname) if cell_data is None else cell_data
|
||||
f = h5py.File(fname, 'r')
|
||||
with h5py.File(fname, 'r') as f:
|
||||
b = util.DREAM3D_base_group(f) if base_group is None else base_group
|
||||
c = util.DREAM3D_cell_data_group(f) if cell_data is None else cell_data
|
||||
|
||||
cells = f['/'.join([b,'_SIMPL_GEOMETRY','DIMENSIONS'])][()]
|
||||
size = f['/'.join([b,'_SIMPL_GEOMETRY','SPACING'])] * cells
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ from typing import Optional, Union, TypeVar
|
|||
|
||||
import numpy as np
|
||||
|
||||
from ._typehints import FloatSequence, IntSequence, CrystalFamily, CrystalLattice
|
||||
from ._typehints import FloatSequence, IntSequence, CrystalFamily, BravaisLattice
|
||||
from . import Rotation
|
||||
from . import Crystal
|
||||
from . import util
|
||||
|
|
@ -73,7 +73,7 @@ class Orientation(Rotation,Crystal):
|
|||
rotation: Union[FloatSequence, Rotation] = np.array([1.,0.,0.,0.]),
|
||||
*,
|
||||
family: Optional[CrystalFamily] = None,
|
||||
lattice: Optional[CrystalLattice] = None,
|
||||
lattice: Optional[BravaisLattice] = None,
|
||||
a: Optional[float] = None, b: Optional[float] = None, c: Optional[float] = None,
|
||||
alpha: Optional[float] = None, beta: Optional[float] = None, gamma: Optional[float] = None,
|
||||
degrees: bool = False):
|
||||
|
|
@ -833,7 +833,7 @@ class Orientation(Rotation,Crystal):
|
|||
>>> import damask
|
||||
>>> np.set_printoptions(3,suppress=True,floatmode='fixed')
|
||||
>>> O = damask.Orientation.from_Euler_angles(phi=[0,45,0],degrees=True,lattice='cF')
|
||||
>>> O.Schmid(N_slip=[1])
|
||||
>>> O.Schmid(N_slip=[12])[0]
|
||||
array([[ 0.000, 0.000, 0.000],
|
||||
[ 0.577, -0.000, 0.816],
|
||||
[ 0.000, 0.000, 0.000]])
|
||||
|
|
|
|||
|
|
@ -1,5 +1,3 @@
|
|||
import multiprocessing as mp
|
||||
from multiprocessing.synchronize import Lock
|
||||
import re
|
||||
import fnmatch
|
||||
import os
|
||||
|
|
@ -7,8 +5,8 @@ import copy
|
|||
import datetime
|
||||
import xml.etree.ElementTree as ET # noqa
|
||||
import xml.dom.minidom
|
||||
import functools
|
||||
from pathlib import Path
|
||||
from functools import partial
|
||||
from collections import defaultdict
|
||||
from collections.abc import Iterable
|
||||
from typing import Optional, Union, Callable, Any, Sequence, Literal, Dict, List, Tuple
|
||||
|
|
@ -626,17 +624,6 @@ class Result:
|
|||
f['/geometry/T_c'].attrs['VTK_TYPE'].decode())
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_absolute(x: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': np.abs(x['data']),
|
||||
'label': f'|{x["label"]}|',
|
||||
'meta': {
|
||||
'unit': x['meta']['unit'],
|
||||
'description': f"absolute value of {x['label']} ({x['meta']['description']})",
|
||||
'creator': 'add_absolute'
|
||||
}
|
||||
}
|
||||
def add_absolute(self, x: str):
|
||||
"""
|
||||
Add absolute value.
|
||||
|
|
@ -647,28 +634,20 @@ class Result:
|
|||
Name of scalar, vector, or tensor dataset to take absolute value of.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_absolute,{'x':x})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_calculation(**kwargs) -> Dict[str, Any]:
|
||||
formula = kwargs['formula']
|
||||
for d in re.findall(r'#(.*?)#',formula):
|
||||
formula = formula.replace(f'#{d}#',f"kwargs['{d}']['data']")
|
||||
data = eval(formula)
|
||||
|
||||
if not hasattr(data,'shape') or data.shape[0] != kwargs[d]['data'].shape[0]:
|
||||
raise ValueError('"{}" results in invalid shape'.format(kwargs['formula']))
|
||||
|
||||
def absolute(x: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': data,
|
||||
'label': kwargs['label'],
|
||||
'data': np.abs(x['data']),
|
||||
'label': f'|{x["label"]}|',
|
||||
'meta': {
|
||||
'unit': kwargs['unit'],
|
||||
'description': f"{kwargs['description']} (formula: {kwargs['formula']})",
|
||||
'creator': 'add_calculation'
|
||||
'unit': x['meta']['unit'],
|
||||
'description': f"absolute value of {x['label']} ({x['meta']['description']})",
|
||||
'creator': 'add_absolute'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(absolute,{'x':x})
|
||||
|
||||
|
||||
def add_calculation(self,
|
||||
formula: str,
|
||||
name: str,
|
||||
|
|
@ -717,24 +696,30 @@ class Result:
|
|||
... 'Mises equivalent of the Cauchy stress')
|
||||
|
||||
"""
|
||||
def calculation(**kwargs) -> Dict[str, Any]:
|
||||
formula = kwargs['formula']
|
||||
for d in re.findall(r'#(.*?)#',formula):
|
||||
formula = formula.replace(f'#{d}#',f"kwargs['{d}']['data']")
|
||||
data = eval(formula)
|
||||
|
||||
if not hasattr(data,'shape') or data.shape[0] != kwargs[d]['data'].shape[0]:
|
||||
raise ValueError('"{}" results in invalid shape'.format(kwargs['formula']))
|
||||
|
||||
return {
|
||||
'data': data,
|
||||
'label': kwargs['label'],
|
||||
'meta': {
|
||||
'unit': kwargs['unit'],
|
||||
'description': f"{kwargs['description']} (formula: {kwargs['formula']})",
|
||||
'creator': 'add_calculation'
|
||||
}
|
||||
}
|
||||
|
||||
dataset_mapping = {d:d for d in set(re.findall(r'#(.*?)#',formula))} # datasets used in the formula
|
||||
args = {'formula':formula,'label':name,'unit':unit,'description':description}
|
||||
self._add_generic_pointwise(self._add_calculation,dataset_mapping,args)
|
||||
self._add_generic_pointwise(calculation,dataset_mapping,args)
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_stress_Cauchy(P: Dict[str, Any], F: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': mechanics.stress_Cauchy(P['data'],F['data']),
|
||||
'label': 'sigma',
|
||||
'meta': {
|
||||
'unit': P['meta']['unit'],
|
||||
'description': "Cauchy stress calculated "
|
||||
f"from {P['label']} ({P['meta']['description']})"
|
||||
f" and {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_stress_Cauchy'
|
||||
}
|
||||
}
|
||||
def add_stress_Cauchy(self,
|
||||
P: str = 'P',
|
||||
F: str = 'F'):
|
||||
|
|
@ -751,20 +736,23 @@ class Result:
|
|||
Defaults to 'F'.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_stress_Cauchy,{'P':P,'F':F})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_determinant(T: Dict[str, Any]) -> Dict[str, Any]:
|
||||
def stress_Cauchy(P: Dict[str, Any], F: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': np.linalg.det(T['data']),
|
||||
'label': f"det({T['label']})",
|
||||
'data': mechanics.stress_Cauchy(P['data'],F['data']),
|
||||
'label': 'sigma',
|
||||
'meta': {
|
||||
'unit': T['meta']['unit'],
|
||||
'description': f"determinant of tensor {T['label']} ({T['meta']['description']})",
|
||||
'creator': 'add_determinant'
|
||||
'unit': P['meta']['unit'],
|
||||
'description': "Cauchy stress calculated "
|
||||
f"from {P['label']} ({P['meta']['description']})"
|
||||
f" and {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_stress_Cauchy'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(stress_Cauchy,{'P':P,'F':F})
|
||||
|
||||
|
||||
def add_determinant(self, T: str):
|
||||
"""
|
||||
Add the determinant of a tensor.
|
||||
|
|
@ -783,20 +771,21 @@ class Result:
|
|||
>>> r.add_determinant('F_p')
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_determinant,{'T':T})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_deviator(T: Dict[str, Any]) -> Dict[str, Any]:
|
||||
def determinant(T: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': tensor.deviatoric(T['data']),
|
||||
'label': f"s_{T['label']}",
|
||||
'data': np.linalg.det(T['data']),
|
||||
'label': f"det({T['label']})",
|
||||
'meta': {
|
||||
'unit': T['meta']['unit'],
|
||||
'description': f"deviator of tensor {T['label']} ({T['meta']['description']})",
|
||||
'creator': 'add_deviator'
|
||||
'description': f"determinant of tensor {T['label']} ({T['meta']['description']})",
|
||||
'creator': 'add_determinant'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(determinant,{'T':T})
|
||||
|
||||
|
||||
def add_deviator(self, T: str):
|
||||
"""
|
||||
Add the deviatoric part of a tensor.
|
||||
|
|
@ -815,29 +804,21 @@ class Result:
|
|||
>>> r.add_deviator('sigma')
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_deviator,{'T':T})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_eigenvalue(T_sym: Dict[str, Any], eigenvalue: Literal['max, mid, min']) -> Dict[str, Any]:
|
||||
if eigenvalue == 'max':
|
||||
label,p = 'maximum',2
|
||||
elif eigenvalue == 'mid':
|
||||
label,p = 'intermediate',1
|
||||
elif eigenvalue == 'min':
|
||||
label,p = 'minimum',0
|
||||
else:
|
||||
raise ValueError(f'invalid eigenvalue: {eigenvalue}')
|
||||
|
||||
def deviator(T: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': tensor.eigenvalues(T_sym['data'])[:,p],
|
||||
'label': f"lambda_{eigenvalue}({T_sym['label']})",
|
||||
'data': tensor.deviatoric(T['data']),
|
||||
'label': f"s_{T['label']}",
|
||||
'meta': {
|
||||
'unit': T_sym['meta']['unit'],
|
||||
'description': f"{label} eigenvalue of {T_sym['label']} ({T_sym['meta']['description']})",
|
||||
'creator': 'add_eigenvalue'
|
||||
'unit': T['meta']['unit'],
|
||||
'description': f"deviator of tensor {T['label']} ({T['meta']['description']})",
|
||||
'creator': 'add_deviator'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(deviator,{'T':T})
|
||||
|
||||
|
||||
def add_eigenvalue(self,
|
||||
T_sym: str,
|
||||
eigenvalue: Literal['max', 'mid', 'min'] = 'max'):
|
||||
|
|
@ -860,11 +841,47 @@ class Result:
|
|||
>>> r.add_eigenvalue('sigma','min')
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_eigenvalue,{'T_sym':T_sym},{'eigenvalue':eigenvalue})
|
||||
|
||||
def eigenval(T_sym: Dict[str, Any], eigenvalue: Literal['max, mid, min']) -> Dict[str, Any]:
|
||||
if eigenvalue == 'max':
|
||||
label,p = 'maximum',2
|
||||
elif eigenvalue == 'mid':
|
||||
label,p = 'intermediate',1
|
||||
elif eigenvalue == 'min':
|
||||
label,p = 'minimum',0
|
||||
else:
|
||||
raise ValueError(f'invalid eigenvalue: {eigenvalue}')
|
||||
|
||||
return {
|
||||
'data': tensor.eigenvalues(T_sym['data'])[:,p],
|
||||
'label': f"lambda_{eigenvalue}({T_sym['label']})",
|
||||
'meta' : {
|
||||
'unit': T_sym['meta']['unit'],
|
||||
'description': f"{label} eigenvalue of {T_sym['label']} ({T_sym['meta']['description']})",
|
||||
'creator': 'add_eigenvalue'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(eigenval,{'T_sym':T_sym},{'eigenvalue':eigenvalue})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_eigenvector(T_sym: Dict[str, Any], eigenvalue: Literal['max', 'mid', 'min']) -> Dict[str, Any]:
|
||||
def add_eigenvector(self,
|
||||
T_sym: str,
|
||||
eigenvalue: Literal['max', 'mid', 'min'] = 'max'):
|
||||
"""
|
||||
Add eigenvector of symmetric tensor.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
T_sym : str
|
||||
Name of symmetric tensor dataset.
|
||||
eigenvalue : {'max', 'mid', 'min'}, optional
|
||||
Eigenvalue to which the eigenvector corresponds.
|
||||
Defaults to 'max'.
|
||||
|
||||
"""
|
||||
|
||||
def eigenvector(T_sym: Dict[str, Any], eigenvalue: Literal['max', 'mid', 'min']) -> Dict[str, Any]:
|
||||
if eigenvalue == 'max':
|
||||
label,p = 'maximum',2
|
||||
elif eigenvalue == 'mid':
|
||||
|
|
@ -884,40 +901,10 @@ class Result:
|
|||
'creator': 'add_eigenvector'
|
||||
}
|
||||
}
|
||||
def add_eigenvector(self,
|
||||
T_sym: str,
|
||||
eigenvalue: Literal['max', 'mid', 'min'] = 'max'):
|
||||
"""
|
||||
Add eigenvector of symmetric tensor.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
T_sym : str
|
||||
Name of symmetric tensor dataset.
|
||||
eigenvalue : {'max', 'mid', 'min'}, optional
|
||||
Eigenvalue to which the eigenvector corresponds.
|
||||
Defaults to 'max'.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_eigenvector,{'T_sym':T_sym},{'eigenvalue':eigenvalue})
|
||||
self._add_generic_pointwise(eigenvector,{'T_sym':T_sym},{'eigenvalue':eigenvalue})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_IPF_color(l: FloatSequence, q: Dict[str, Any]) -> Dict[str, Any]:
|
||||
m = util.scale_to_coprime(np.array(l))
|
||||
lattice = q['meta']['lattice']
|
||||
o = Orientation(rotation = q['data'],lattice=lattice)
|
||||
|
||||
return {
|
||||
'data': np.uint8(o.IPF_color(l)*255),
|
||||
'label': 'IPFcolor_({} {} {})'.format(*m),
|
||||
'meta' : {
|
||||
'unit': '8-bit RGB',
|
||||
'lattice': q['meta']['lattice'],
|
||||
'description': 'Inverse Pole Figure (IPF) colors along sample direction ({} {} {})'.format(*m),
|
||||
'creator': 'add_IPF_color'
|
||||
}
|
||||
}
|
||||
def add_IPF_color(self,
|
||||
l: FloatSequence,
|
||||
q: str = 'O'):
|
||||
|
|
@ -941,20 +928,26 @@ class Result:
|
|||
>>> r.add_IPF_color(np.array([0,1,1]))
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_IPF_color,{'q':q},{'l':l})
|
||||
|
||||
def IPF_color(l: FloatSequence, q: Dict[str, Any]) -> Dict[str, Any]:
|
||||
m = util.scale_to_coprime(np.array(l))
|
||||
lattice = q['meta']['lattice']
|
||||
o = Orientation(rotation = q['data'],lattice=lattice)
|
||||
|
||||
@staticmethod
|
||||
def _add_maximum_shear(T_sym: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': mechanics.maximum_shear(T_sym['data']),
|
||||
'label': f"max_shear({T_sym['label']})",
|
||||
'data': np.uint8(o.IPF_color(l)*255),
|
||||
'label': 'IPFcolor_({} {} {})'.format(*m),
|
||||
'meta' : {
|
||||
'unit': T_sym['meta']['unit'],
|
||||
'description': f"maximum shear component of {T_sym['label']} ({T_sym['meta']['description']})",
|
||||
'creator': 'add_maximum_shear'
|
||||
'unit': '8-bit RGB',
|
||||
'lattice': q['meta']['lattice'],
|
||||
'description': 'Inverse Pole Figure (IPF) colors along sample direction ({} {} {})'.format(*m),
|
||||
'creator': 'add_IPF_color'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(IPF_color,{'q':q},{'l':l})
|
||||
|
||||
|
||||
def add_maximum_shear(self, T_sym: str):
|
||||
"""
|
||||
Add maximum shear components of symmetric tensor.
|
||||
|
|
@ -965,30 +958,20 @@ class Result:
|
|||
Name of symmetric tensor dataset.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_maximum_shear,{'T_sym':T_sym})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_equivalent_Mises(T_sym: Dict[str, Any], kind: str) -> Dict[str, Any]:
|
||||
k = kind
|
||||
if k is None:
|
||||
if T_sym['meta']['unit'] == '1':
|
||||
k = 'strain'
|
||||
elif T_sym['meta']['unit'] == 'Pa':
|
||||
k = 'stress'
|
||||
if k not in ['stress', 'strain']:
|
||||
raise ValueError(f'invalid von Mises kind "{kind}"')
|
||||
|
||||
def maximum_shear(T_sym: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': (mechanics.equivalent_strain_Mises if k=='strain' else \
|
||||
mechanics.equivalent_stress_Mises)(T_sym['data']),
|
||||
'label': f"{T_sym['label']}_vM",
|
||||
'data': mechanics.maximum_shear(T_sym['data']),
|
||||
'label': f"max_shear({T_sym['label']})",
|
||||
'meta': {
|
||||
'unit': T_sym['meta']['unit'],
|
||||
'description': f"Mises equivalent {k} of {T_sym['label']} ({T_sym['meta']['description']})",
|
||||
'creator': 'add_Mises'
|
||||
'description': f"maximum shear component of {T_sym['label']} ({T_sym['meta']['description']})",
|
||||
'creator': 'add_maximum_shear'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(maximum_shear,{'T_sym':T_sym})
|
||||
|
||||
|
||||
def add_equivalent_Mises(self,
|
||||
T_sym: str,
|
||||
kind: Optional[str] = None):
|
||||
|
|
@ -1018,11 +1001,45 @@ class Result:
|
|||
>>> r.add_equivalent_Mises('epsilon_V^0.0(F)')
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_equivalent_Mises,{'T_sym':T_sym},{'kind':kind})
|
||||
def equivalent_Mises(T_sym: Dict[str, Any], kind: str) -> Dict[str, Any]:
|
||||
k = kind
|
||||
if k is None:
|
||||
if T_sym['meta']['unit'] == '1':
|
||||
k = 'strain'
|
||||
elif T_sym['meta']['unit'] == 'Pa':
|
||||
k = 'stress'
|
||||
if k not in ['stress', 'strain']:
|
||||
raise ValueError(f'invalid von Mises kind "{kind}"')
|
||||
|
||||
return {
|
||||
'data': (mechanics.equivalent_strain_Mises if k=='strain' else \
|
||||
mechanics.equivalent_stress_Mises)(T_sym['data']),
|
||||
'label': f"{T_sym['label']}_vM",
|
||||
'meta': {
|
||||
'unit': T_sym['meta']['unit'],
|
||||
'description': f"Mises equivalent {k} of {T_sym['label']} ({T_sym['meta']['description']})",
|
||||
'creator': 'add_Mises'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(equivalent_Mises,{'T_sym':T_sym},{'kind':kind})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_norm(x: Dict[str, Any], ord: Union[int, float, Literal['fro', 'nuc']]) -> Dict[str, Any]:
|
||||
def add_norm(self,
|
||||
x: str,
|
||||
ord: Union[None, int, float, Literal['fro', 'nuc']] = None):
|
||||
"""
|
||||
Add the norm of a vector or tensor.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
x : str
|
||||
Name of vector or tensor dataset.
|
||||
ord : {non-zero int, inf, -inf, 'fro', 'nuc'}, optional
|
||||
Order of the norm. inf means NumPy's inf object. For details refer to numpy.linalg.norm.
|
||||
|
||||
"""
|
||||
def norm(x: Dict[str, Any], ord: Union[int, float, Literal['fro', 'nuc']]) -> Dict[str, Any]:
|
||||
o = ord
|
||||
if len(x['data'].shape) == 2:
|
||||
axis: Union[int, Tuple[int, int]] = 1
|
||||
|
|
@ -1044,36 +1061,10 @@ class Result:
|
|||
'creator': 'add_norm'
|
||||
}
|
||||
}
|
||||
def add_norm(self,
|
||||
x: str,
|
||||
ord: Union[None, int, float, Literal['fro', 'nuc']] = None):
|
||||
"""
|
||||
Add the norm of a vector or tensor.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
x : str
|
||||
Name of vector or tensor dataset.
|
||||
ord : {non-zero int, inf, -inf, 'fro', 'nuc'}, optional
|
||||
Order of the norm. inf means NumPy's inf object. For details refer to numpy.linalg.norm.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_norm,{'x':x},{'ord':ord})
|
||||
self._add_generic_pointwise(norm,{'x':x},{'ord':ord})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_stress_second_Piola_Kirchhoff(P: Dict[str, Any], F: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': mechanics.stress_second_Piola_Kirchhoff(P['data'],F['data']),
|
||||
'label': 'S',
|
||||
'meta': {
|
||||
'unit': P['meta']['unit'],
|
||||
'description': "second Piola-Kirchhoff stress calculated "
|
||||
f"from {P['label']} ({P['meta']['description']})"
|
||||
f" and {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_stress_second_Piola_Kirchhoff'
|
||||
}
|
||||
}
|
||||
def add_stress_second_Piola_Kirchhoff(self,
|
||||
P: str = 'P',
|
||||
F: str = 'F'):
|
||||
|
|
@ -1096,34 +1087,23 @@ class Result:
|
|||
is taken into account.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_stress_second_Piola_Kirchhoff,{'P':P,'F':F})
|
||||
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_pole(q: Dict[str, Any],
|
||||
uvw: FloatSequence,
|
||||
hkl: FloatSequence,
|
||||
with_symmetry: bool,
|
||||
normalize: bool) -> Dict[str, Any]:
|
||||
c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
|
||||
brackets = ['[]','()','⟨⟩','{}'][(uvw is None)*1+with_symmetry*2]
|
||||
label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
|
||||
*(uvw if uvw else hkl),
|
||||
brackets[-1],)
|
||||
ori = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c)
|
||||
|
||||
def stress_second_Piola_Kirchhoff(P: Dict[str, Any], F: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': ori.to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry,normalize=normalize),
|
||||
'label': label,
|
||||
'data': mechanics.stress_second_Piola_Kirchhoff(P['data'],F['data']),
|
||||
'label': 'S',
|
||||
'meta': {
|
||||
'unit': '1',
|
||||
'description': f'{"normalized " if normalize else ""}lab frame vector along lattice ' \
|
||||
+ ('direction' if uvw is not None else 'plane') \
|
||||
+ ('s' if with_symmetry else ''),
|
||||
'creator': 'add_pole'
|
||||
'unit': P['meta']['unit'],
|
||||
'description': "second Piola-Kirchhoff stress calculated "
|
||||
f"from {P['label']} ({P['meta']['description']})"
|
||||
f" and {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_stress_second_Piola_Kirchhoff'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(stress_second_Piola_Kirchhoff,{'P':P,'F':F})
|
||||
|
||||
|
||||
|
||||
def add_pole(self,
|
||||
q: str = 'O',
|
||||
*,
|
||||
|
|
@ -1149,22 +1129,33 @@ class Result:
|
|||
Defaults to True.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_pole,
|
||||
{'q':q},
|
||||
{'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry,'normalize':normalize})
|
||||
def pole(q: Dict[str, Any],
|
||||
uvw: FloatSequence,
|
||||
hkl: FloatSequence,
|
||||
with_symmetry: bool,
|
||||
normalize: bool) -> Dict[str, Any]:
|
||||
c = q['meta']['c/a'] if 'c/a' in q['meta'] else 1
|
||||
brackets = ['[]','()','⟨⟩','{}'][(uvw is None)*1+with_symmetry*2]
|
||||
label = 'p^' + '{}{} {} {}{}'.format(brackets[0],
|
||||
*(uvw if uvw else hkl),
|
||||
brackets[-1],)
|
||||
ori = Orientation(q['data'],lattice=q['meta']['lattice'],a=1,c=c)
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_rotation(F: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': mechanics.rotation(F['data']).as_matrix(),
|
||||
'label': f"R({F['label']})",
|
||||
'data': ori.to_pole(uvw=uvw,hkl=hkl,with_symmetry=with_symmetry,normalize=normalize),
|
||||
'label': label,
|
||||
'meta' : {
|
||||
'unit': F['meta']['unit'],
|
||||
'description': f"rotational part of {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_rotation'
|
||||
'unit': '1',
|
||||
'description': f'{"normalized " if normalize else ""}lab frame vector along lattice ' \
|
||||
+ ('direction' if uvw is not None else 'plane') \
|
||||
+ ('s' if with_symmetry else ''),
|
||||
'creator': 'add_pole'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(pole,{'q':q},{'uvw':uvw,'hkl':hkl,'with_symmetry':with_symmetry,'normalize':normalize})
|
||||
|
||||
|
||||
def add_rotation(self, F: str):
|
||||
"""
|
||||
Add rotational part of a deformation gradient.
|
||||
|
|
@ -1183,20 +1174,20 @@ class Result:
|
|||
>>> r.add_rotation('F')
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_rotation,{'F':F})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_spherical(T: Dict[str, Any]) -> Dict[str, Any]:
|
||||
def rotation(F: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': tensor.spherical(T['data'],False),
|
||||
'label': f"p_{T['label']}",
|
||||
'data': mechanics.rotation(F['data']).as_matrix(),
|
||||
'label': f"R({F['label']})",
|
||||
'meta': {
|
||||
'unit': T['meta']['unit'],
|
||||
'description': f"spherical component of tensor {T['label']} ({T['meta']['description']})",
|
||||
'creator': 'add_spherical'
|
||||
'unit': F['meta']['unit'],
|
||||
'description': f"rotational part of {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_rotation'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(rotation,{'F':F})
|
||||
|
||||
|
||||
def add_spherical(self, T: str):
|
||||
"""
|
||||
Add the spherical (hydrostatic) part of a tensor.
|
||||
|
|
@ -1215,30 +1206,29 @@ class Result:
|
|||
>>> r.add_spherical('sigma')
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_spherical,{'T':T})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_strain(F: Dict[str, Any], t: Literal['V', 'U'], m: float) -> Dict[str, Any]:
|
||||
side = 'left' if t == 'V' else 'right'
|
||||
def spherical(T: Dict[str, Any]) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': mechanics.strain(F['data'],t,m),
|
||||
'label': f"epsilon_{t}^{m}({F['label']})",
|
||||
'data': tensor.spherical(T['data'],False),
|
||||
'label': f"p_{T['label']}",
|
||||
'meta': {
|
||||
'unit': F['meta']['unit'],
|
||||
'description': f'strain tensor of order {m} based on {side} stretch tensor '+\
|
||||
f"of {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_strain'
|
||||
'unit': T['meta']['unit'],
|
||||
'description': f"spherical component of tensor {T['label']} ({T['meta']['description']})",
|
||||
'creator': 'add_spherical'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(spherical,{'T':T})
|
||||
|
||||
|
||||
def add_strain(self,
|
||||
F: str = 'F',
|
||||
t: Literal['V', 'U'] = 'V',
|
||||
m: float = 0.0):
|
||||
"""
|
||||
Add strain tensor of a deformation gradient.
|
||||
r"""
|
||||
Add strain tensor (Seth-Hill family) of a deformation gradient.
|
||||
|
||||
For details, see damask.mechanics.strain.
|
||||
By default, the logarithmic strain based on the
|
||||
left stretch tensor is added.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
|
@ -1272,22 +1262,40 @@ class Result:
|
|||
spatial/Eulerian strain measures (based on 'V') for elastic strains
|
||||
when calculating averages.
|
||||
|
||||
The strain is defined as:
|
||||
|
||||
.. math::
|
||||
|
||||
m = 0 \\\\
|
||||
\vb*{\epsilon}_V^{(0)} = \ln (\vb{V}) \\\\
|
||||
\vb*{\epsilon}_U^{(0)} = \ln (\vb{U}) \\\\
|
||||
|
||||
m \neq 0 \\\\
|
||||
\vb*{\epsilon}_V^{(m)} = \frac{1}{2m} (\vb{V}^{2m} - \vb{I}) \\\\
|
||||
\vb*{\epsilon}_U^{(m)} = \frac{1}{2m} (\vb{U}^{2m} - \vb{I})
|
||||
|
||||
References
|
||||
----------
|
||||
| https://en.wikipedia.org/wiki/Finite_strain_theory
|
||||
| https://de.wikipedia.org/wiki/Verzerrungstensor
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_strain,{'F':F},{'t':t,'m':m})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_stretch_tensor(F: Dict[str, Any], t: str) -> Dict[str, Any]:
|
||||
def strain(F: Dict[str, Any], t: Literal['V', 'U'], m: float) -> Dict[str, Any]:
|
||||
side = 'left' if t == 'V' else 'right'
|
||||
return {
|
||||
'data': (mechanics.stretch_left if t.upper() == 'V' else mechanics.stretch_right)(F['data']),
|
||||
'label': f"{t}({F['label']})",
|
||||
'data': mechanics.strain(F['data'],t,m),
|
||||
'label': f"epsilon_{t}^{m}({F['label']})",
|
||||
'meta': {
|
||||
'unit': F['meta']['unit'],
|
||||
'description': f"{'left' if t.upper() == 'V' else 'right'} stretch tensor "\
|
||||
+f"of {F['label']} ({F['meta']['description']})", # noqa
|
||||
'creator': 'add_stretch_tensor'
|
||||
'description': f'Seth-Hill strain tensor of order {m} based on {side} stretch tensor '+\
|
||||
f"of {F['label']} ({F['meta']['description']})",
|
||||
'creator': 'add_strain'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(strain,{'F':F},{'t':t,'m':m})
|
||||
|
||||
|
||||
def add_stretch_tensor(self,
|
||||
F: str = 'F',
|
||||
t: Literal['V', 'U'] = 'V'):
|
||||
|
|
@ -1303,20 +1311,21 @@ class Result:
|
|||
Defaults to 'V'.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_stretch_tensor,{'F':F},{'t':t})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_curl(f: Dict[str, Any], size: np.ndarray) -> Dict[str, Any]:
|
||||
def stretch_tensor(F: Dict[str, Any], t: str) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': grid_filters.curl(size,f['data']),
|
||||
'label': f"curl({f['label']})",
|
||||
'data': (mechanics.stretch_left if t.upper() == 'V' else mechanics.stretch_right)(F['data']),
|
||||
'label': f"{t}({F['label']})",
|
||||
'meta': {
|
||||
'unit': f['meta']['unit']+'/m',
|
||||
'description': f"curl of {f['label']} ({f['meta']['description']})",
|
||||
'creator': 'add_curl'
|
||||
'unit': F['meta']['unit'],
|
||||
'description': f"{'left' if t.upper() == 'V' else 'right'} stretch tensor "\
|
||||
+f"of {F['label']} ({F['meta']['description']})", # noqa
|
||||
'creator': 'add_stretch_tensor'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_pointwise(stretch_tensor,{'F':F},{'t':t})
|
||||
|
||||
|
||||
def add_curl(self, f: str):
|
||||
"""
|
||||
Add curl of a field.
|
||||
|
|
@ -1332,20 +1341,20 @@ class Result:
|
|||
i.e. fields resulting from the grid solver.
|
||||
|
||||
"""
|
||||
self._add_generic_grid(self._add_curl,{'f':f},{'size':self.size})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_divergence(f: Dict[str, Any], size: np.ndarray) -> Dict[str, Any]:
|
||||
def curl(f: Dict[str, Any], size: np.ndarray) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': grid_filters.divergence(size,f['data']),
|
||||
'label': f"divergence({f['label']})",
|
||||
'data': grid_filters.curl(size,f['data']),
|
||||
'label': f"curl({f['label']})",
|
||||
'meta': {
|
||||
'unit': f['meta']['unit']+'/m',
|
||||
'description': f"divergence of {f['label']} ({f['meta']['description']})",
|
||||
'creator': 'add_divergence'
|
||||
'description': f"curl of {f['label']} ({f['meta']['description']})",
|
||||
'creator': 'add_curl'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_grid(curl,{'f':f},{'size':self.size})
|
||||
|
||||
|
||||
def add_divergence(self, f: str):
|
||||
"""
|
||||
Add divergence of a field.
|
||||
|
|
@ -1361,21 +1370,20 @@ class Result:
|
|||
i.e. fields resulting from the grid solver.
|
||||
|
||||
"""
|
||||
self._add_generic_grid(self._add_divergence,{'f':f},{'size':self.size})
|
||||
|
||||
|
||||
@staticmethod
|
||||
def _add_gradient(f: Dict[str, Any], size: np.ndarray) -> Dict[str, Any]:
|
||||
def divergence(f: Dict[str, Any], size: np.ndarray) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': grid_filters.gradient(size,f['data'] if len(f['data'].shape) == 4 else \
|
||||
f['data'].reshape(f['data'].shape+(1,))),
|
||||
'label': f"gradient({f['label']})",
|
||||
'data': grid_filters.divergence(size,f['data']),
|
||||
'label': f"divergence({f['label']})",
|
||||
'meta': {
|
||||
'unit': f['meta']['unit']+'/m',
|
||||
'description': f"gradient of {f['label']} ({f['meta']['description']})",
|
||||
'creator': 'add_gradient'
|
||||
'description': f"divergence of {f['label']} ({f['meta']['description']})",
|
||||
'creator': 'add_divergence'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_grid(divergence,{'f':f},{'size':self.size})
|
||||
|
||||
|
||||
def add_gradient(self, f: str):
|
||||
"""
|
||||
Add gradient of a field.
|
||||
|
|
@ -1391,7 +1399,19 @@ class Result:
|
|||
i.e. fields resulting from the grid solver.
|
||||
|
||||
"""
|
||||
self._add_generic_grid(self._add_gradient,{'f':f},{'size':self.size})
|
||||
def gradient(f: Dict[str, Any], size: np.ndarray) -> Dict[str, Any]:
|
||||
return {
|
||||
'data': grid_filters.gradient(size,f['data'] if len(f['data'].shape) == 4 else \
|
||||
f['data'].reshape(f['data'].shape+(1,))),
|
||||
'label': f"gradient({f['label']})",
|
||||
'meta': {
|
||||
'unit': f['meta']['unit']+'/m',
|
||||
'description': f"gradient of {f['label']} ({f['meta']['description']})",
|
||||
'creator': 'add_gradient'
|
||||
}
|
||||
}
|
||||
|
||||
self._add_generic_grid(gradient,{'f':f},{'size':self.size})
|
||||
|
||||
|
||||
def _add_generic_grid(self,
|
||||
|
|
@ -1453,29 +1473,6 @@ class Result:
|
|||
f'damask.Result.{creator} v{damask.version}'.encode()
|
||||
|
||||
|
||||
def _job_pointwise(self,
|
||||
group: str,
|
||||
callback: Callable,
|
||||
datasets: Dict[str, str],
|
||||
args: Dict[str, str],
|
||||
lock: Lock) -> List[Union[None, Any]]:
|
||||
"""Execute job for _add_generic_pointwise."""
|
||||
try:
|
||||
datasets_in = {}
|
||||
lock.acquire()
|
||||
with h5py.File(self.fname,'r') as f:
|
||||
for arg,label in datasets.items():
|
||||
loc = f[group+'/'+label]
|
||||
datasets_in[arg]={'data' :loc[()],
|
||||
'label':label,
|
||||
'meta': {k:(v.decode() if not h5py3 and type(v) is bytes else v) \
|
||||
for k,v in loc.attrs.items()}}
|
||||
lock.release()
|
||||
r = callback(**datasets_in,**args)
|
||||
return [group,r]
|
||||
except Exception as err:
|
||||
print(f'Error during calculation: {err}.')
|
||||
return [None,None]
|
||||
|
||||
|
||||
def _add_generic_pointwise(self,
|
||||
|
|
@ -1497,8 +1494,24 @@ class Result:
|
|||
Arguments parsed to func.
|
||||
|
||||
"""
|
||||
pool = mp.Pool(int(os.environ.get('OMP_NUM_THREADS',4)))
|
||||
lock = mp.Manager().Lock()
|
||||
|
||||
def job_pointwise(group: str,
|
||||
callback: Callable,
|
||||
datasets: Dict[str, str],
|
||||
args: Dict[str, str]) -> Union[None, Any]:
|
||||
try:
|
||||
datasets_in = {}
|
||||
with h5py.File(self.fname,'r') as f:
|
||||
for arg,label in datasets.items():
|
||||
loc = f[group+'/'+label]
|
||||
datasets_in[arg]={'data' :loc[()],
|
||||
'label':label,
|
||||
'meta': {k:(v.decode() if not h5py3 and type(v) is bytes else v) \
|
||||
for k,v in loc.attrs.items()}}
|
||||
return callback(**datasets_in,**args)
|
||||
except Exception as err:
|
||||
print(f'Error during calculation: {err}.')
|
||||
return None
|
||||
|
||||
groups = []
|
||||
with h5py.File(self.fname,'r') as f:
|
||||
|
|
@ -1513,12 +1526,10 @@ class Result:
|
|||
print('No matching dataset found, no data was added.')
|
||||
return
|
||||
|
||||
default_arg = partial(self._job_pointwise,callback=func,datasets=datasets,args=args,lock=lock)
|
||||
|
||||
for group,result in util.show_progress(pool.imap_unordered(default_arg,groups),len(groups)):# type: ignore
|
||||
if not result:
|
||||
for group in util.show_progress(groups):
|
||||
if not (result := job_pointwise(group, callback=func, datasets=datasets, args=args)): # type: ignore
|
||||
continue
|
||||
lock.acquire()
|
||||
with h5py.File(self.fname, 'a') as f:
|
||||
try:
|
||||
if not self._protected and '/'.join([group,result['label']]) in f:
|
||||
|
|
@ -1550,10 +1561,6 @@ class Result:
|
|||
|
||||
except (OSError,RuntimeError) as err:
|
||||
print(f'Could not add dataset: {err}.')
|
||||
lock.release()
|
||||
|
||||
pool.close()
|
||||
pool.join()
|
||||
|
||||
|
||||
def _mappings(self):
|
||||
|
|
@ -2192,7 +2199,7 @@ class Result:
|
|||
|
||||
cfg_dir = (Path.cwd() if target_dir is None else Path(target_dir))
|
||||
with h5py.File(self.fname,'r') as f_in:
|
||||
f_in['setup'].visititems(partial(export,
|
||||
f_in['setup'].visititems(functools.partial(export,
|
||||
output=output,
|
||||
cfg_dir=cfg_dir,
|
||||
overwrite=overwrite))
|
||||
|
|
|
|||
|
|
@ -307,7 +307,8 @@ class Rotation:
|
|||
p_m = self.quaternion[...,1:]
|
||||
q_o = other.quaternion[...,0:1]
|
||||
p_o = other.quaternion[...,1:]
|
||||
q = (q_m*q_o - np.einsum('...i,...i',p_m,p_o).reshape(self.shape+(1,)))
|
||||
qmo = q_m*q_o
|
||||
q = (qmo - np.einsum('...i,...i',p_m,p_o).reshape(qmo.shape))
|
||||
p = q_m*p_o + q_o*p_m + _P * np.cross(p_m,p_o)
|
||||
return self.copy(Rotation(np.block([q,p]))._standardize())
|
||||
else:
|
||||
|
|
@ -374,6 +375,11 @@ class Rotation:
|
|||
Return self@other.
|
||||
|
||||
Rotate vector, second-order tensor, or fourth-order tensor.
|
||||
`other` is interpreted as an array of tensor quantities with the highest-possible order
|
||||
considering the shape of `self`. Compatible innermost dimensions will blend.
|
||||
For instance, shapes of (2,) and (3,3) for `self` and `other` prompt interpretation of
|
||||
`other` as a second-rank tensor and result in (2,) rotated tensors, whereas
|
||||
shapes of (2,1) and (3,3) for `self` and `other` result in (2,3) rotated vectors.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
|
|
@ -385,29 +391,73 @@ class Rotation:
|
|||
rotated : numpy.ndarray, shape (...,3), (...,3,3), or (...,3,3,3,3)
|
||||
Rotated vector or tensor, i.e. transformed to frame defined by rotation.
|
||||
|
||||
Examples
|
||||
--------
|
||||
All below examples rely on imported modules:
|
||||
>>> import numpy as np
|
||||
>>> import damask
|
||||
|
||||
Application of twelve (random) rotations to a set of five vectors.
|
||||
|
||||
>>> r = damask.Rotation.from_random(shape=(12))
|
||||
>>> o = np.ones((5,3))
|
||||
>>> (r@o).shape # (12) @ (5, 3)
|
||||
(12,5, 3)
|
||||
|
||||
Application of a (random) rotation to all twelve second-rank tensors.
|
||||
|
||||
>>> r = damask.Rotation.from_random()
|
||||
>>> o = np.ones((12,3,3))
|
||||
>>> (r@o).shape # (1) @ (12, 3,3)
|
||||
(12,3,3)
|
||||
|
||||
Application of twelve (random) rotations to the corresponding twelve second-rank tensors.
|
||||
|
||||
>>> r = damask.Rotation.from_random(shape=(12))
|
||||
>>> o = np.ones((12,3,3))
|
||||
>>> (r@o).shape # (12) @ (3,3)
|
||||
(12,3,3)
|
||||
|
||||
Application of each of three (random) rotations to all three vectors.
|
||||
|
||||
>>> r = damask.Rotation.from_random(shape=(3))
|
||||
>>> o = np.ones((3,3))
|
||||
>>> (r[...,np.newaxis]@o[np.newaxis,...]).shape # (3,1) @ (1,3, 3)
|
||||
(3,3,3)
|
||||
|
||||
Application of twelve (random) rotations to all twelve second-rank tensors.
|
||||
|
||||
>>> r = damask.Rotation.from_random(shape=(12))
|
||||
>>> o = np.ones((12,3,3))
|
||||
>>> (r@o[np.newaxis,...]).shape # (12) @ (1,12, 3,3)
|
||||
(12,3,3,3)
|
||||
|
||||
"""
|
||||
if isinstance(other, np.ndarray):
|
||||
if self.shape + (3,) == other.shape:
|
||||
q_m = self.quaternion[...,0]
|
||||
p_m = self.quaternion[...,1:]
|
||||
obs = util.shapeblender(self.shape,other.shape,keep_ones=False)[len(self.shape):]
|
||||
for l in [4,2,1]:
|
||||
if obs[-l:] == l*(3,):
|
||||
bs = util.shapeblender(self.shape,other.shape[:-l],False)
|
||||
self_ = self.broadcast_to(bs) if self.shape != bs else self
|
||||
if l==1:
|
||||
q_m = self_.quaternion[...,0]
|
||||
p_m = self_.quaternion[...,1:]
|
||||
A = q_m**2 - np.einsum('...i,...i',p_m,p_m)
|
||||
B = 2. * np.einsum('...i,...i',p_m,other)
|
||||
C = 2. * _P * q_m
|
||||
return np.block([(A * other[...,i]).reshape(self.shape+(1,)) +
|
||||
(B * p_m[...,i]).reshape(self.shape+(1,)) +
|
||||
(C * ( p_m[...,(i+1)%3]*other[...,(i+2)%3]\
|
||||
- p_m[...,(i+2)%3]*other[...,(i+1)%3])).reshape(self.shape+(1,))
|
||||
for i in [0,1,2]])
|
||||
if self.shape + (3,3) == other.shape:
|
||||
R = self.as_matrix()
|
||||
return np.einsum('...im,...jn,...mn',R,R,other)
|
||||
if self.shape + (3,3,3,3) == other.shape:
|
||||
R = self.as_matrix()
|
||||
return np.einsum('...im,...jn,...ko,...lp,...mnop',R,R,R,R,other)
|
||||
return np.block([(A * other[...,i]) +
|
||||
(B * p_m[...,i]) +
|
||||
(C * ( p_m[...,(i+1)%3]*other[...,(i+2)%3]
|
||||
- p_m[...,(i+2)%3]*other[...,(i+1)%3]))
|
||||
for i in [0,1,2]]).reshape(bs+(3,),order='F')
|
||||
else:
|
||||
return np.einsum({2: '...im,...jn,...mn',
|
||||
4: '...im,...jn,...ko,...lp,...mnop'}[l],
|
||||
*l*[self_.as_matrix()],
|
||||
other)
|
||||
raise ValueError('can only rotate vectors, second-order tensors, and fourth-order tensors')
|
||||
elif isinstance(other, Rotation):
|
||||
raise TypeError('use "R1*R2", i.e. multiplication, to compose rotations "R1" and "R2"')
|
||||
raise TypeError('use "R2*R1", i.e. multiplication, to compose rotations "R1" and "R2"')
|
||||
else:
|
||||
raise TypeError(f'cannot rotate "{type(other)}"')
|
||||
|
||||
|
|
@ -1323,28 +1373,41 @@ class Rotation:
|
|||
|
||||
@staticmethod
|
||||
def _qu2eu(qu: np.ndarray) -> np.ndarray:
|
||||
"""Quaternion to Bunge Euler angles."""
|
||||
q02 = qu[...,0:1]*qu[...,2:3]
|
||||
q13 = qu[...,1:2]*qu[...,3:4]
|
||||
q01 = qu[...,0:1]*qu[...,1:2]
|
||||
q23 = qu[...,2:3]*qu[...,3:4]
|
||||
q03_s = qu[...,0:1]**2+qu[...,3:4]**2
|
||||
q12_s = qu[...,1:2]**2+qu[...,2:3]**2
|
||||
chi = np.sqrt(q03_s*q12_s)
|
||||
"""
|
||||
Quaternion to Bunge Euler angles.
|
||||
|
||||
eu = np.where(np.abs(q12_s) < 1.e-8,
|
||||
np.block([np.arctan2(-_P*2.*qu[...,0:1]*qu[...,3:4],qu[...,0:1]**2-qu[...,3:4]**2),
|
||||
np.zeros(qu.shape[:-1]+(2,))]),
|
||||
np.where(np.abs(q03_s) < 1.e-8,
|
||||
np.block([np.arctan2( 2.*qu[...,1:2]*qu[...,2:3],qu[...,1:2]**2-qu[...,2:3]**2),
|
||||
np.broadcast_to(np.pi,qu[...,0:1].shape),
|
||||
np.zeros(qu.shape[:-1]+(1,))]),
|
||||
np.block([np.arctan2((-_P*q02+q13)*chi, (-_P*q01-q23)*chi),
|
||||
np.arctan2( 2.*chi, q03_s-q12_s ),
|
||||
np.arctan2(( _P*q02+q13)*chi, (-_P*q01+q23)*chi)])
|
||||
)
|
||||
)
|
||||
eu[np.abs(eu) < 1.e-6] = 0.
|
||||
References
|
||||
----------
|
||||
E. Bernardes and S. Viollet, PLoS ONE 17(11):e0276302, 2022
|
||||
https://doi.org/10.1371/journal.pone.0276302
|
||||
|
||||
"""
|
||||
a = qu[...,0:1]
|
||||
b = -_P*qu[...,3:4]
|
||||
c = -_P*qu[...,1:2]
|
||||
d = -_P*qu[...,2:3]
|
||||
|
||||
eu = np.block([
|
||||
np.arctan2(b,a),
|
||||
np.arccos(2*(a**2+b**2)/(a**2+b**2+c**2+d**2)-1),
|
||||
np.arctan2(-d,c),
|
||||
])
|
||||
|
||||
eu_sum = eu[...,0] + eu[...,2]
|
||||
eu_diff = eu[...,0] - eu[...,2]
|
||||
|
||||
is_zero = np.isclose(eu[...,1],0.0)
|
||||
is_pi = np.isclose(eu[...,1],np.pi)
|
||||
is_ok = ~np.logical_or(is_zero,is_pi)
|
||||
|
||||
eu[...,0][is_zero] = 2*eu[...,0][is_zero]
|
||||
eu[...,0][is_pi] = -2*eu[...,2][is_pi]
|
||||
eu[...,2][~is_ok] = 0.0
|
||||
eu[...,0][is_ok] = eu_diff[is_ok]
|
||||
eu[...,2][is_ok] = eu_sum [is_ok]
|
||||
|
||||
eu[np.logical_or(np.abs(eu) < 1.e-6,
|
||||
np.abs(eu-2*np.pi) < 1.e-6)] = 0.
|
||||
return np.where(eu < 0., eu%(np.pi*np.array([2.,1.,2.])),eu)
|
||||
|
||||
@staticmethod
|
||||
|
|
|
|||
|
|
@ -11,7 +11,7 @@ IntSequence = Union[np.ndarray,Sequence[int]]
|
|||
StrSequence = Union[np.ndarray,Sequence[str]]
|
||||
FileHandle = Union[TextIO, str, Path]
|
||||
CrystalFamily = Union[None,Literal['triclinic', 'monoclinic', 'orthorhombic', 'tetragonal', 'hexagonal', 'cubic']]
|
||||
CrystalLattice = Union[None,Literal['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF']]
|
||||
BravaisLattice = Union[None,Literal['aP', 'mP', 'mS', 'oP', 'oS', 'oI', 'oF', 'tP', 'tI', 'hP', 'cP', 'cI', 'cF']]
|
||||
CrystalKinematics = Literal['slip', 'twin']
|
||||
NumpyRngSeed = Union[int, IntSequence, np.random.SeedSequence, np.random.Generator]
|
||||
# BitGenerator does not exists in older numpy versions
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@ import re
|
|||
from pathlib import Path
|
||||
from typing import Literal
|
||||
|
||||
_marc_version = '2022.4'
|
||||
_marc_version = '2023.1'
|
||||
_marc_root = '/opt/msc'
|
||||
_damask_root = str(Path(__file__).parents[3])
|
||||
|
||||
|
|
|
|||
|
|
@ -512,7 +512,8 @@ def shapeshifter(fro: _Tuple[int, ...],
|
|||
return tuple(final_shape[::-1] if mode == 'left' else final_shape)
|
||||
|
||||
def shapeblender(a: _Tuple[int, ...],
|
||||
b: _Tuple[int, ...]) -> _Tuple[int, ...]:
|
||||
b: _Tuple[int, ...],
|
||||
keep_ones: bool = True) -> _Tuple[int, ...]:
|
||||
"""
|
||||
Return a shape that overlaps the rightmost entries of 'a' with the leftmost of 'b'.
|
||||
|
||||
|
|
@ -522,6 +523,9 @@ def shapeblender(a: _Tuple[int, ...],
|
|||
Shape of first array.
|
||||
b : tuple
|
||||
Shape of second array.
|
||||
keep_ones : bool, optional
|
||||
Treat innermost '1's as literal value instead of dimensional placeholder.
|
||||
Defaults to True.
|
||||
|
||||
Examples
|
||||
--------
|
||||
|
|
@ -531,13 +535,30 @@ def shapeblender(a: _Tuple[int, ...],
|
|||
(1,2,3)
|
||||
>>> shapeblender((1,),(2,2,1))
|
||||
(1,2,2,1)
|
||||
>>> shapeblender((1,),(2,2,1),False)
|
||||
(2,2,1)
|
||||
>>> shapeblender((3,2),(3,2))
|
||||
(3,2)
|
||||
|
||||
"""
|
||||
i = min(len(a),len(b))
|
||||
while i > 0 and a[-i:] != b[:i]: i -= 1
|
||||
return a + b[i:]
|
||||
def is_broadcastable(a,b):
|
||||
try:
|
||||
_np.broadcast_shapes(a,b)
|
||||
return True
|
||||
except ValueError:
|
||||
return False
|
||||
|
||||
a_,_b = a,b
|
||||
if keep_ones:
|
||||
i = min(len(a_),len(_b))
|
||||
while i > 0 and a_[-i:] != _b[:i]: i -= 1
|
||||
return a_ + _b[i:]
|
||||
else:
|
||||
a_ += max(0,len(_b)-len(a_))*(1,)
|
||||
while not is_broadcastable(a_,_b):
|
||||
a_ = a_ + ((1,) if len(a_)<=len(_b) else ())
|
||||
_b = ((1,) if len(_b)<len(a_) else ()) + _b
|
||||
return _np.broadcast_shapes(a_,_b)
|
||||
|
||||
|
||||
def _docstringer(docstring: _Union[str, _Callable],
|
||||
|
|
@ -698,7 +719,7 @@ def pass_on(keyword: str,
|
|||
return wrapper
|
||||
return decorator
|
||||
|
||||
def DREAM3D_base_group(fname: _Union[str, _Path]) -> str:
|
||||
def DREAM3D_base_group(fname: _Union[str, _Path, _h5py.File]) -> str:
|
||||
"""
|
||||
Determine the base group of a DREAM.3D file.
|
||||
|
||||
|
|
@ -707,7 +728,7 @@ def DREAM3D_base_group(fname: _Union[str, _Path]) -> str:
|
|||
|
||||
Parameters
|
||||
----------
|
||||
fname : str or pathlib.Path
|
||||
fname : str, pathlib.Path, or _h5py.File
|
||||
Filename of the DREAM.3D (HDF5) file.
|
||||
|
||||
Returns
|
||||
|
|
@ -716,15 +737,19 @@ def DREAM3D_base_group(fname: _Union[str, _Path]) -> str:
|
|||
Path to the base group.
|
||||
|
||||
"""
|
||||
with _h5py.File(_Path(fname).expanduser(),'r') as f:
|
||||
def get_base_group(f: _h5py.File) -> str:
|
||||
base_group = f.visit(lambda path: path.rsplit('/',2)[0] if '_SIMPL_GEOMETRY/SPACING' in path else None)
|
||||
|
||||
if base_group is None:
|
||||
raise ValueError(f'could not determine base group in file "{fname}"')
|
||||
|
||||
return base_group
|
||||
|
||||
def DREAM3D_cell_data_group(fname: _Union[str, _Path]) -> str:
|
||||
if isinstance(fname,_h5py.File):
|
||||
return get_base_group(fname)
|
||||
|
||||
with _h5py.File(_Path(fname).expanduser(),'r') as f:
|
||||
return get_base_group(f)
|
||||
|
||||
def DREAM3D_cell_data_group(fname: _Union[str, _Path, _h5py.File]) -> str:
|
||||
"""
|
||||
Determine the cell data group of a DREAM.3D file.
|
||||
|
||||
|
|
@ -734,7 +759,7 @@ def DREAM3D_cell_data_group(fname: _Union[str, _Path]) -> str:
|
|||
|
||||
Parameters
|
||||
----------
|
||||
fname : str or pathlib.Path
|
||||
fname : str, pathlib.Path, or h5py.File
|
||||
Filename of the DREAM.3D (HDF5) file.
|
||||
|
||||
Returns
|
||||
|
|
@ -743,18 +768,22 @@ def DREAM3D_cell_data_group(fname: _Union[str, _Path]) -> str:
|
|||
Path to the cell data group.
|
||||
|
||||
"""
|
||||
base_group = DREAM3D_base_group(fname)
|
||||
with _h5py.File(_Path(fname).expanduser(),'r') as f:
|
||||
def get_cell_data_group(f: _h5py.File) -> str:
|
||||
base_group = DREAM3D_base_group(f)
|
||||
cells = tuple(f['/'.join([base_group,'_SIMPL_GEOMETRY','DIMENSIONS'])][()][::-1])
|
||||
cell_data_group = f[base_group].visititems(lambda path,obj: path.split('/')[0] \
|
||||
if isinstance(obj,_h5py._hl.dataset.Dataset) and _np.shape(obj)[:-1] == cells \
|
||||
else None)
|
||||
|
||||
if cell_data_group is None:
|
||||
raise ValueError(f'could not determine cell-data group in file "{fname}/{base_group}"')
|
||||
|
||||
return cell_data_group
|
||||
|
||||
if isinstance(fname,_h5py.File):
|
||||
return get_cell_data_group(fname)
|
||||
|
||||
with _h5py.File(_Path(fname).expanduser(),'r') as f:
|
||||
return get_cell_data_group(f)
|
||||
|
||||
|
||||
def Bravais_to_Miller(*,
|
||||
uvtw: _Optional[_np.ndarray] = None,
|
||||
|
|
|
|||
|
|
@ -1,23 +1,23 @@
|
|||
3x3:1_Schmid 3x3:2_Schmid 3x3:3_Schmid 3x3:4_Schmid 3x3:5_Schmid 3x3:6_Schmid 3x3:7_Schmid 3x3:8_Schmid 3x3:9_Schmid
|
||||
0.0 0.4082482904638631 0.408248290463863 0.0 -0.408248290463863 -0.40824829046386296 0.0 0.4082482904638631 0.408248290463863
|
||||
0.0 -0.408248290463863 -0.40824829046386296 0.0 -0.408248290463863 -0.40824829046386296 0.0 0.4082482904638631 0.408248290463863
|
||||
0.0 -0.408248290463863 0.408248290463863 0.0 -0.408248290463863 0.408248290463863 0.0 -0.408248290463863 0.408248290463863
|
||||
0.0 0.408248290463863 0.40824829046386296 0.0 0.408248290463863 0.40824829046386296 0.0 -0.4082482904638631 -0.408248290463863
|
||||
0.0 0.408248290463863 -0.408248290463863 0.0 0.408248290463863 -0.408248290463863 0.0 0.408248290463863 -0.408248290463863
|
||||
0.0 0.40824829046386285 -0.40824829046386285 0.0 -0.408248290463863 0.408248290463863 0.0 -0.408248290463863 0.408248290463863
|
||||
-0.40824829046386296 2.4997998108697434e-17 -0.40824829046386285 0.4082482904638631 -2.4997998108697446e-17 0.408248290463863 0.4082482904638631 -2.4997998108697446e-17 0.408248290463863
|
||||
0.40824829046386296 -2.4997998108697434e-17 0.40824829046386285 -0.4082482904638631 2.4997998108697446e-17 -0.408248290463863 -0.4082482904638631 2.4997998108697446e-17 -0.408248290463863
|
||||
-0.408248290463863 2.499799810869744e-17 -0.40824829046386296 -0.408248290463863 2.499799810869744e-17 -0.40824829046386296 0.4082482904638631 -2.4997998108697446e-17 0.408248290463863
|
||||
-0.408248290463863 2.499799810869744e-17 0.408248290463863 -0.408248290463863 2.499799810869744e-17 0.408248290463863 -0.408248290463863 2.499799810869744e-17 0.408248290463863
|
||||
-0.408248290463863 2.499799810869744e-17 0.408248290463863 0.40824829046386296 -2.4997998108697437e-17 -0.40824829046386296 -0.408248290463863 2.499799810869744e-17 0.408248290463863
|
||||
0.408248290463863 -2.499799810869744e-17 -0.408248290463863 -0.40824829046386296 2.4997998108697437e-17 0.40824829046386296 0.408248290463863 -2.499799810869744e-17 -0.408248290463863
|
||||
-0.40824829046386296 -0.40824829046386285 4.999599621739487e-17 0.4082482904638631 0.408248290463863 -4.999599621739489e-17 0.4082482904638631 0.408248290463863 -4.999599621739489e-17
|
||||
-0.4082482904638631 -0.408248290463863 4.999599621739489e-17 0.408248290463863 0.40824829046386296 -4.999599621739488e-17 -0.4082482904638631 -0.408248290463863 4.999599621739489e-17
|
||||
-0.408248290463863 0.408248290463863 0.0 -0.408248290463863 0.408248290463863 0.0 -0.408248290463863 0.408248290463863 0.0
|
||||
-0.40824829046386296 0.40824829046386296 0.0 -0.40824829046386296 0.40824829046386296 0.0 0.408248290463863 -0.408248290463863 0.0
|
||||
0.408248290463863 -0.408248290463863 0.0 0.408248290463863 -0.408248290463863 0.0 0.408248290463863 -0.408248290463863 0.0
|
||||
0.40824829046386296 -0.40824829046386296 0.0 0.40824829046386296 -0.40824829046386296 0.0 -0.408248290463863 0.408248290463863 0.0
|
||||
-0.4714045207910316 -0.23570226039551578 -0.23570226039551576 0.4714045207910318 0.23570226039551587 0.23570226039551584 0.4714045207910318 0.23570226039551587 0.23570226039551584
|
||||
-0.4714045207910318 0.23570226039551595 0.2357022603955159 -0.4714045207910318 0.23570226039551595 0.2357022603955159 -0.4714045207910318 0.23570226039551595 0.2357022603955159
|
||||
0.47140452079103173 -0.2357022603955159 0.23570226039551584 0.47140452079103173 -0.2357022603955159 0.23570226039551584 -0.4714045207910318 0.23570226039551595 -0.23570226039551587
|
||||
-0.4714045207910318 0.23570226039551595 0.23570226039551595 -0.4714045207910318 0.23570226039551595 0.23570226039551595 -0.4714045207910318 0.23570226039551595 0.23570226039551595
|
||||
0.47140452079103173 -0.2357022603955159 0.23570226039551587 0.47140452079103173 -0.2357022603955159 0.23570226039551587 -0.4714045207910318 0.23570226039551595 -0.2357022603955159
|
||||
0.4714045207910318 0.23570226039551587 -0.23570226039551595 -0.47140452079103173 -0.23570226039551584 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551595
|
||||
0.2357022603955159 0.4714045207910318 0.23570226039551584 -0.23570226039551587 -0.47140452079103173 -0.23570226039551578 0.2357022603955159 0.4714045207910318 0.23570226039551584
|
||||
-0.23570226039551587 0.47140452079103173 0.23570226039551587 -0.23570226039551587 0.47140452079103173 0.23570226039551587 0.2357022603955159 -0.4714045207910318 -0.2357022603955159
|
||||
0.2357022603955159 -0.4714045207910318 0.23570226039551595 0.2357022603955159 -0.4714045207910318 0.23570226039551595 0.2357022603955159 -0.4714045207910318 0.23570226039551595
|
||||
-0.23570226039551587 0.47140452079103173 0.23570226039551584 -0.23570226039551587 0.47140452079103173 0.23570226039551584 0.2357022603955159 -0.4714045207910318 -0.23570226039551587
|
||||
0.2357022603955159 -0.4714045207910318 0.2357022603955159 0.2357022603955159 -0.4714045207910318 0.2357022603955159 0.2357022603955159 -0.4714045207910318 0.2357022603955159
|
||||
-0.2357022603955158 -0.4714045207910316 0.23570226039551584 0.2357022603955159 0.4714045207910318 -0.23570226039551595 0.2357022603955159 0.4714045207910318 -0.23570226039551595
|
||||
0.23570226039551587 0.23570226039551584 0.47140452079103173 0.23570226039551587 0.23570226039551584 0.47140452079103173 -0.2357022603955159 -0.23570226039551587 -0.4714045207910318
|
||||
-0.2357022603955159 0.2357022603955159 0.4714045207910318 0.23570226039551587 -0.23570226039551587 -0.47140452079103173 -0.2357022603955159 0.2357022603955159 0.4714045207910318
|
||||
|
|
@ -36,7 +36,7 @@
|
|||
-0.30860669992418377 0.1543033499620919 -0.46291004988627565 0.3086066999241839 -0.15430334996209197 0.4629100498862758 0.3086066999241839 -0.15430334996209197 0.4629100498862758
|
||||
0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758 0.3086066999241839 0.1543033499620919 -0.4629100498862758
|
||||
0.3086066999241839 0.4629100498862758 0.15430334996209188 -0.3086066999241838 -0.4629100498862757 -0.15430334996209186 0.3086066999241839 0.4629100498862758 0.15430334996209188
|
||||
-0.3086066999241838 0.4629100498862757 0.15430334996209188 -0.3086066999241838 0.4629100498862757 0.15430334996209188 0.3086066999241839 -0.4629100498862758 -0.1543033499620919
|
||||
-0.3086066999241838 0.4629100498862757 0.1543033499620919 -0.3086066999241838 0.4629100498862757 0.1543033499620919 0.3086066999241839 -0.4629100498862758 -0.15430334996209194
|
||||
0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194 0.3086066999241839 -0.4629100498862758 0.15430334996209194
|
||||
-0.30860669992418377 -0.46291004988627565 0.15430334996209194 0.3086066999241839 0.4629100498862758 -0.154303349962092 0.3086066999241839 0.4629100498862758 -0.154303349962092
|
||||
-0.46291004988627565 -0.15430334996209186 -0.3086066999241837 0.4629100498862758 0.1543033499620919 0.3086066999241838 0.4629100498862758 0.1543033499620919 0.3086066999241838
|
||||
|
|
@ -45,5 +45,5 @@
|
|||
0.4629100498862758 0.1543033499620919 -0.3086066999241839 -0.4629100498862757 -0.15430334996209188 0.3086066999241838 0.4629100498862758 0.1543033499620919 -0.3086066999241839
|
||||
-0.46291004988627565 -0.3086066999241837 -0.1543033499620918 0.4629100498862758 0.3086066999241838 0.15430334996209188 0.4629100498862758 0.3086066999241838 0.15430334996209188
|
||||
-0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194 -0.4629100498862758 0.3086066999241839 0.15430334996209194
|
||||
0.4629100498862757 -0.3086066999241838 0.1543033499620919 0.4629100498862757 -0.3086066999241838 0.1543033499620919 -0.4629100498862758 0.3086066999241839 -0.15430334996209194
|
||||
0.4629100498862757 -0.3086066999241838 0.15430334996209188 0.4629100498862757 -0.3086066999241838 0.15430334996209188 -0.4629100498862758 0.3086066999241839 -0.1543033499620919
|
||||
0.4629100498862758 0.3086066999241838 -0.154303349962092 -0.4629100498862757 -0.30860669992418377 0.15430334996209197 0.4629100498862758 0.3086066999241838 -0.154303349962092
|
||||
|
|
|
|||
|
|
@ -12,12 +12,12 @@ phase:
|
|||
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
|
||||
plastic:
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75e6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75e6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [31e6]
|
||||
|
|
@ -29,12 +29,12 @@ phase:
|
|||
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
|
||||
plastic:
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75e6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75e6]
|
||||
h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [31e6]
|
||||
|
|
|
|||
|
|
@ -644,12 +644,12 @@ phase:
|
|||
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
|
||||
plastic:
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75e6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75e6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [31e6]
|
||||
|
|
@ -661,12 +661,12 @@ phase:
|
|||
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
|
||||
plastic:
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75e6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75e6]
|
||||
h_sl-sl: [1, 1.4, 1, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [31e6]
|
||||
|
|
|
|||
|
|
@ -12,12 +12,12 @@ phase:
|
|||
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: Hooke}
|
||||
plastic:
|
||||
N_sl: [12]
|
||||
a_sl: 2.25
|
||||
a_sl: [2.25]
|
||||
atol_xi: 1.0
|
||||
dot_gamma_0_sl: 0.001
|
||||
h_0_sl-sl: 75e6
|
||||
dot_gamma_0_sl: [0.001]
|
||||
h_0_sl-sl: [75e6]
|
||||
h_sl-sl: [1, 1, 1.4, 1.4, 1.4, 1.4, 1.4]
|
||||
n_sl: 20
|
||||
n_sl: [20]
|
||||
output: [xi_sl]
|
||||
type: phenopowerlaw
|
||||
xi_0_sl: [31e6]
|
||||
|
|
|
|||
|
|
@ -162,7 +162,7 @@ class TestOrientation:
|
|||
([np.arccos(3**(-.5)),np.pi/4,0],[0,0],[0,0,1],[0,0,1])])
|
||||
def test_fiber_IPF(self,crystal,sample,direction,color):
|
||||
fiber = Orientation.from_fiber_component(crystal=crystal,sample=sample,family='cubic',shape=200)
|
||||
print(np.allclose(fiber.IPF_color(direction),color))
|
||||
assert np.allclose(fiber.IPF_color(direction),color)
|
||||
|
||||
|
||||
@pytest.mark.parametrize('kwargs',[
|
||||
|
|
@ -319,9 +319,7 @@ class TestOrientation:
|
|||
eu = o.related(model).as_Euler_angles(degrees=True)
|
||||
if update:
|
||||
coords = np.array([(1,i+1) for i,x in enumerate(eu)])
|
||||
Table(eu,{'Eulers':(3,)})\
|
||||
.add('pos',coords)\
|
||||
.save(reference)
|
||||
Table({'Eulers':(3,)},eu).set('pos',coords).save(reference)
|
||||
assert np.allclose(eu,Table.load(reference).get('Eulers'))
|
||||
|
||||
def test_basis_real(self):
|
||||
|
|
@ -369,8 +367,7 @@ class TestOrientation:
|
|||
reference = res_path/f'{lattice}_{mode}.txt'
|
||||
P = O.Schmid(N_slip='*') if mode == 'slip' else O.Schmid(N_twin='*')
|
||||
if update:
|
||||
table = Table(P.reshape(-1,9),{'Schmid':(3,3,)})
|
||||
table.save(reference)
|
||||
Table({'Schmid':(3,3,)},P.reshape(-1,9)).save(reference)
|
||||
assert np.allclose(P,Table.load(reference).get('Schmid'))
|
||||
|
||||
def test_Schmid_invalid(self):
|
||||
|
|
@ -458,11 +455,9 @@ class TestOrientation:
|
|||
p = Orientation.from_random(family=family,shape=right)
|
||||
blend = util.shapeblender(o.shape,p.shape)
|
||||
for loc in np.random.randint(0,blend,(10,len(blend))):
|
||||
# print(f'{a}/{b} @ {loc}')
|
||||
# print(o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]))
|
||||
# print(o.disorientation(p)[tuple(loc)])
|
||||
assert o[tuple(loc[:len(o.shape)])].disorientation(p[tuple(loc[-len(p.shape):])]) \
|
||||
.isclose(o.disorientation(p)[tuple(loc)])
|
||||
l = () if left is None else tuple(np.minimum(np.array(left )-1,loc[:len(left)]))
|
||||
r = () if right is None else tuple(np.minimum(np.array(right)-1,loc[-len(right):]))
|
||||
assert o[l].disorientation(p[r]).isclose(o.disorientation(p)[tuple(loc)])
|
||||
|
||||
@pytest.mark.parametrize('family',crystal_families)
|
||||
@pytest.mark.parametrize('left,right',[
|
||||
|
|
@ -470,13 +465,16 @@ class TestOrientation:
|
|||
((2,2),(4,4)),
|
||||
((3,1),(1,3)),
|
||||
(None,(3,)),
|
||||
(None,()),
|
||||
])
|
||||
def test_IPF_color_blending(self,family,left,right):
|
||||
o = Orientation.from_random(family=family,shape=left)
|
||||
v = np.random.random(right+(3,))
|
||||
blend = util.shapeblender(o.shape,v.shape[:-1])
|
||||
for loc in np.random.randint(0,blend,(10,len(blend))):
|
||||
assert np.allclose(o[tuple(loc[:len(o.shape)])].IPF_color(v[tuple(loc[-len(v.shape[:-1]):])]),
|
||||
l = () if left is None else tuple(np.minimum(np.array(left )-1,loc[:len(left)]))
|
||||
r = () if right is None else tuple(np.minimum(np.array(right)-1,loc[-len(right):]))
|
||||
assert np.allclose(o[l].IPF_color(v[r]),
|
||||
o.IPF_color(v)[tuple(loc)])
|
||||
|
||||
@pytest.mark.parametrize('family',crystal_families)
|
||||
|
|
@ -491,7 +489,9 @@ class TestOrientation:
|
|||
v = np.random.random(right+(3,))
|
||||
blend = util.shapeblender(o.shape,v.shape[:-1])
|
||||
for loc in np.random.randint(0,blend,(10,len(blend))):
|
||||
assert np.allclose(o[tuple(loc[:len(o.shape)])].to_SST(v[tuple(loc[-len(v.shape[:-1]):])]),
|
||||
l = () if left is None else tuple(np.minimum(np.array(left )-1,loc[:len(left)]))
|
||||
r = () if right is None else tuple(np.minimum(np.array(right)-1,loc[-len(right):]))
|
||||
assert np.allclose(o[l].to_SST(v[r]),
|
||||
o.to_SST(v)[tuple(loc)])
|
||||
|
||||
@pytest.mark.parametrize('lattice,a,b,c,alpha,beta,gamma',
|
||||
|
|
@ -517,7 +517,9 @@ class TestOrientation:
|
|||
v = np.random.random(right+(3,))
|
||||
blend = util.shapeblender(o.shape,v.shape[:-1])
|
||||
for loc in np.random.randint(0,blend,(10,len(blend))):
|
||||
assert np.allclose(o[tuple(loc[:len(o.shape)])].to_pole(uvw=v[tuple(loc[-len(v.shape[:-1]):])]),
|
||||
l = () if left is None else tuple(np.minimum(np.array(left )-1,loc[:len(left)]))
|
||||
r = () if right is None else tuple(np.minimum(np.array(right)-1,loc[-len(right):]))
|
||||
assert np.allclose(o[l].to_pole(uvw=v[r]),
|
||||
o.to_pole(uvw=v)[tuple(loc)])
|
||||
|
||||
def test_mul_invalid(self):
|
||||
|
|
|
|||
|
|
@ -326,7 +326,7 @@ class TestResult:
|
|||
if shape == 'pseudo_scalar': default.add_calculation('#F#[:,0,0:1]','x','1','a pseudo scalar')
|
||||
if shape == 'scalar': default.add_calculation('#F#[:,0,0]','x','1','just a scalar')
|
||||
if shape == 'vector': default.add_calculation('#F#[:,:,1]','x','1','just a vector')
|
||||
x = default.place('x').reshape((np.product(default.cells),-1))
|
||||
x = default.place('x').reshape((np.prod(default.cells),-1))
|
||||
default.add_gradient('x')
|
||||
in_file = default.place('gradient(x)')
|
||||
in_memory = grid_filters.gradient(default.size,x.reshape(tuple(default.cells)+x.shape[1:])).reshape(in_file.shape)
|
||||
|
|
|
|||
|
|
@ -975,6 +975,13 @@ class TestRotation:
|
|||
assert np.allclose(rot_broadcast.quaternion[...,i,:], rot.quaternion)
|
||||
|
||||
|
||||
@pytest.mark.parametrize('shape',[(3,2),(4,6)])
|
||||
def test_broadcastcomposition(self,shape):
|
||||
a = Rotation.from_random(shape[0])
|
||||
b = Rotation.from_random(shape[1])
|
||||
assert (a[:,np.newaxis]*b[np.newaxis,:]).allclose(a.broadcast_to(shape)*b.broadcast_to(shape))
|
||||
|
||||
|
||||
@pytest.mark.parametrize('function,invalid',[(Rotation.from_quaternion, np.array([-1,0,0,0])),
|
||||
(Rotation.from_quaternion, np.array([1,1,1,0])),
|
||||
(Rotation.from_Euler_angles, np.array([1,4,0])),
|
||||
|
|
@ -1058,7 +1065,7 @@ class TestRotation:
|
|||
|
||||
@pytest.mark.parametrize('data',[np.random.rand(4),
|
||||
np.random.rand(3,2),
|
||||
np.random.rand(3,2,3,3)])
|
||||
np.random.rand(3,3,3,1)])
|
||||
def test_rotate_invalid_shape(self,data):
|
||||
R = Rotation.from_random()
|
||||
with pytest.raises(ValueError):
|
||||
|
|
|
|||
|
|
@ -398,7 +398,7 @@ class TestGridFilters:
|
|||
np.arange(cells[1]),
|
||||
np.arange(cells[2]),indexing='ij')).reshape(tuple(cells)+(3,),order='F')
|
||||
x,y,z = map(np.random.randint,cells)
|
||||
assert grid_filters.ravel_index(indices)[x,y,z] == np.arange(0,np.product(cells)).reshape(cells,order='F')[x,y,z]
|
||||
assert grid_filters.ravel_index(indices)[x,y,z] == np.arange(0,np.prod(cells)).reshape(cells,order='F')[x,y,z]
|
||||
|
||||
def test_unravel_index(self):
|
||||
cells = np.random.randint(8,32,(3))
|
||||
|
|
|
|||
|
|
@ -128,39 +128,47 @@ class TestUtil:
|
|||
with pytest.raises(ValueError):
|
||||
util.shapeshifter(fro,to,mode)
|
||||
|
||||
@pytest.mark.parametrize('a,b,answer',
|
||||
@pytest.mark.parametrize('a,b,ones,answer',
|
||||
[
|
||||
((),(1,),(1,)),
|
||||
((1,),(),(1,)),
|
||||
((1,),(7,),(1,7)),
|
||||
((2,),(2,2),(2,2)),
|
||||
((1,2),(2,2),(1,2,2)),
|
||||
((1,2,3),(2,3,4),(1,2,3,4)),
|
||||
((1,2,3),(1,2,3),(1,2,3)),
|
||||
((),(1,),True,(1,)),
|
||||
((1,),(),False,(1,)),
|
||||
((1,1),(7,),False,(1,7)),
|
||||
((1,),(7,),False,(7,)),
|
||||
((1,),(7,),True,(1,7)),
|
||||
((2,),(2,2),False,(2,2)),
|
||||
((1,2),(2,2),False,(2,2)),
|
||||
((1,1,2),(2,2),False,(1,2,2)),
|
||||
((1,1,2),(2,2),True,(1,1,2,2)),
|
||||
((1,2,3),(2,3,4),False,(1,2,3,4)),
|
||||
((1,2,3),(1,2,3),False,(1,2,3)),
|
||||
])
|
||||
def test_shapeblender(self,a,b,answer):
|
||||
assert util.shapeblender(a,b) == answer
|
||||
def test_shapeblender(self,a,b,ones,answer):
|
||||
assert util.shapeblender(a,b,ones) == answer
|
||||
|
||||
@pytest.mark.parametrize('style',[util.emph,util.deemph,util.warn,util.strikeout])
|
||||
def test_decorate(self,style):
|
||||
assert 'DAMASK' in style('DAMASK')
|
||||
|
||||
@pytest.mark.parametrize('complete',[True,False])
|
||||
def test_D3D_base_group(self,tmp_path,complete):
|
||||
@pytest.mark.parametrize('fhandle',[True,False])
|
||||
def test_D3D_base_group(self,tmp_path,complete,fhandle):
|
||||
base_group = ''.join(random.choices('DAMASK', k=10))
|
||||
with h5py.File(tmp_path/'base_group.dream3d','w') as f:
|
||||
f.create_group('/'.join((base_group,'_SIMPL_GEOMETRY')))
|
||||
if complete:
|
||||
f['/'.join((base_group,'_SIMPL_GEOMETRY'))].create_dataset('SPACING',data=np.ones(3))
|
||||
|
||||
fname = tmp_path/'base_group.dream3d'
|
||||
if fhandle: fname = h5py.File(fname)
|
||||
if complete:
|
||||
assert base_group == util.DREAM3D_base_group(tmp_path/'base_group.dream3d')
|
||||
assert base_group == util.DREAM3D_base_group(fname)
|
||||
else:
|
||||
with pytest.raises(ValueError):
|
||||
util.DREAM3D_base_group(tmp_path/'base_group.dream3d')
|
||||
util.DREAM3D_base_group(fname)
|
||||
|
||||
@pytest.mark.parametrize('complete',[True,False])
|
||||
def test_D3D_cell_data_group(self,tmp_path,complete):
|
||||
@pytest.mark.parametrize('fhandle',[True,False])
|
||||
def test_D3D_cell_data_group(self,tmp_path,complete,fhandle):
|
||||
base_group = ''.join(random.choices('DAMASK', k=10))
|
||||
cell_data_group = ''.join(random.choices('KULeuven', k=10))
|
||||
cells = np.random.randint(1,50,3)
|
||||
|
|
@ -172,11 +180,13 @@ class TestUtil:
|
|||
if complete:
|
||||
f['/'.join((base_group,cell_data_group))].create_dataset('data',shape=np.append(cells,1))
|
||||
|
||||
fname = tmp_path/'cell_data_group.dream3d'
|
||||
if fhandle: fname = h5py.File(fname)
|
||||
if complete:
|
||||
assert cell_data_group == util.DREAM3D_cell_data_group(tmp_path/'cell_data_group.dream3d')
|
||||
assert cell_data_group == util.DREAM3D_cell_data_group(fname)
|
||||
else:
|
||||
with pytest.raises(ValueError):
|
||||
util.DREAM3D_cell_data_group(tmp_path/'cell_data_group.dream3d')
|
||||
util.DREAM3D_cell_data_group(fname)
|
||||
|
||||
|
||||
@pytest.mark.parametrize('full,reduced',[({}, {}),
|
||||
|
|
|
|||
171
src/CLI.f90
171
src/CLI.f90
|
|
@ -21,14 +21,16 @@ module CLI
|
|||
implicit none(type,external)
|
||||
private
|
||||
integer, public, protected :: &
|
||||
CLI_restartInc = 0 !< Increment at which calculation starts
|
||||
CLI_restartInc = 0 !< increment at which calculation starts
|
||||
character(len=:), allocatable, public, protected :: &
|
||||
CLI_geomFile, & !< parameter given for geometry file
|
||||
CLI_loadFile, & !< parameter given for load case file
|
||||
CLI_materialFile
|
||||
CLI_geomFile, & !< location of the geometry file
|
||||
CLI_loadFile, & !< location of the load case file
|
||||
CLI_materialFile, & !< location of the material configuration file
|
||||
CLI_numericsFile, & !< location of the numerics configuration file
|
||||
solverJobname
|
||||
|
||||
public :: &
|
||||
getSolverJobName, &
|
||||
getSolverJobname, &
|
||||
CLI_init
|
||||
|
||||
contains
|
||||
|
|
@ -47,15 +49,18 @@ subroutine CLI_init()
|
|||
character(len=:), allocatable :: &
|
||||
commandLine, & !< command line call as string
|
||||
arg, & !< individual argument
|
||||
loadCaseArg, & !< -l argument given to the executable
|
||||
geometryArg, & !< -g argument given to the executable
|
||||
materialArg, & !< -m argument given to the executable
|
||||
workingDirArg !< -w argument given to the executable
|
||||
geomArg, & !< -g CLI argument
|
||||
loadArg, & !< -l CLI argument
|
||||
materialArg, & !< -m CLI argument
|
||||
numericsArg, & !< -n CLI argument
|
||||
workingDirArg !< -w CLI argument
|
||||
integer :: &
|
||||
stat, &
|
||||
i
|
||||
integer, dimension(8) :: &
|
||||
dateAndTime
|
||||
logical :: &
|
||||
hasArg
|
||||
external :: &
|
||||
quit
|
||||
|
||||
|
|
@ -69,7 +74,7 @@ subroutine CLI_init()
|
|||
print'(a)', achar(27)//'[31m'
|
||||
print'(1x,a,/)', 'debug version - debug version - debug version - debug version - debug version'
|
||||
#else
|
||||
print '(a)', achar(27)//'[94m'
|
||||
print'(a)', achar(27)//'[1;94m'
|
||||
#endif
|
||||
print'(1x,a)', ' _/_/_/ _/_/ _/ _/ _/_/ _/_/_/ _/ _/ _/_/_/'
|
||||
print'(1x,a)', ' _/ _/ _/ _/ _/_/ _/_/ _/ _/ _/ _/ _/ _/'
|
||||
|
|
@ -106,6 +111,7 @@ subroutine CLI_init()
|
|||
print'(1x,a,1x,2(i2.2,a),i2.2)', 'Time:',dateAndTime(5),':',dateAndTime(6),':',dateAndTime(7)
|
||||
|
||||
do i = 1, command_argument_count()
|
||||
hasArg = i < command_argument_count()
|
||||
arg = getArg(i)
|
||||
select case(trim(arg)) ! extract key
|
||||
case ('-h','--help')
|
||||
|
|
@ -117,60 +123,82 @@ subroutine CLI_init()
|
|||
print'(1x,a)', ' --geom (-g, --geometry)'
|
||||
print'(1x,a)', ' --load (-l, --loadcase)'
|
||||
print'(1x,a)', ' --material (-m, --materialconfig)'
|
||||
print'(1x,a)', ' --numerics (-n, --numericsconfig)'
|
||||
print'(1x,a)', ' --jobname (-j, --job)'
|
||||
print'(1x,a)', ' --workingdir (-w, --wd, --workingdirectory)'
|
||||
print'(1x,a)', ' --restart (-r, --rs)'
|
||||
print'(1x,a)', ' --help (-h)'
|
||||
print'(/,1x,a)','-----------------------------------------------------------------------'
|
||||
print'(1x,a)', 'Mandatory arguments:'
|
||||
print '(/,1x,a)',' --geom PathToGeomFile/NameOfGeom'
|
||||
print '(1x,a)', ' Specifies the location of the geometry definition file.'
|
||||
print '(/,1x,a)',' --load PathToLoadFile/NameOfLoadFile'
|
||||
print '(1x,a)', ' Specifies the location of the load case definition file.'
|
||||
print '(/,1x,a)',' --material PathToMaterialConfigurationFile/NameOfMaterialConfigurationFile'
|
||||
print '(1x,a)', ' Specifies the location of the material configuration file.'
|
||||
print'(/,1x,a)',' --geom GEOMFILE'
|
||||
print'(1x,a)', ' specify the file path of the geometry definition'
|
||||
print'(/,1x,a)',' --load LOADFILE'
|
||||
print'(1x,a)', ' specify the file path of the load case definition'
|
||||
print'(/,1x,a)',' --material MATERIALFILE'
|
||||
print'(1x,a)', ' specify the file path of the material configuration'
|
||||
print'(/,1x,a)','-----------------------------------------------------------------------'
|
||||
print'(1x,a)', 'Optional arguments:'
|
||||
print '(/,1x,a)',' --workingdirectory PathToWorkingDirectory'
|
||||
print '(1x,a)', ' Specifies the base directory of relative paths.'
|
||||
print'(/,1x,a)',' --numerics NUMERICSFILE'
|
||||
print'(1x,a)', ' Specify the file path of the numerics configuration'
|
||||
print'(/,1x,a)',' --jobname JOBNAME'
|
||||
print'(1x,a)', ' specify the job name.'
|
||||
print'(1x,a)', ' Defaults to GEOM_LOAD_MATERIAL[_NUMERICS].'
|
||||
print'(/,1x,a)',' --workingdirectory WORKINGDIRECTORY'
|
||||
print'(1x,a)', ' specify the base directory of relative paths.'
|
||||
print'(1x,a)', ' Defaults to the current working directory'
|
||||
print'(/,1x,a)',' --restart N'
|
||||
print '(1x,a)', ' Reads in increment N and continues with calculating'
|
||||
print '(1x,a)', ' increment N+1, N+2, ... based on this.'
|
||||
print '(1x,a)', ' Appends to existing results file'
|
||||
print '(1x,a)', ' "NameOfGeom_NameOfLoadFile_NameOfMaterialConfigurationFile.hdf5".'
|
||||
print '(1x,a)', ' Works only if the restart information for increment N'
|
||||
print '(1x,a)', ' is available in the base directory.'
|
||||
print'(1x,a)', ' read in increment N and continues with calculating'
|
||||
print'(1x,a)', ' increment N+1, N+2, ... based on this'
|
||||
print'(1x,a)', ' works only if the restart information for increment N'
|
||||
print'(1x,a)', ' is available in JOBNAME_restart.hdf5'
|
||||
print'(1x,a)', ' append to existing results file JOBNAME.hdf5'
|
||||
print'(/,1x,a)','-----------------------------------------------------------------------'
|
||||
print'(1x,a)', 'Help:'
|
||||
print'(/,1x,a)',' --help'
|
||||
print'(1x,a,/)',' Prints this message and exits'
|
||||
call quit(0) ! normal Termination
|
||||
case ('-l', '--load', '--loadcase')
|
||||
loadCaseArg = getArg(i+1)
|
||||
case ('-g', '--geom', '--geometry')
|
||||
geometryArg = getArg(i+1)
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--geom')
|
||||
geomArg = getArg(i+1)
|
||||
case ('-l', '--load', '--loadcase')
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--load')
|
||||
loadArg = getArg(i+1)
|
||||
case ('-m', '--material', '--materialconfig')
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--material')
|
||||
materialArg = getArg(i+1)
|
||||
case ('-n', '--numerics', '--numericsconfig')
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--numerics')
|
||||
numericsArg = getArg(i+1)
|
||||
case ('-j', '--job', '--jobname')
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--jobname')
|
||||
solverJobname = getArg(i+1)
|
||||
case ('-w', '--wd', '--workingdir', '--workingdirectory')
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--workingdirectory')
|
||||
workingDirArg = getArg(i+1)
|
||||
case ('-r', '--rs', '--restart')
|
||||
if (.not. hasArg) call IO_error(610,ext_msg='--jobname')
|
||||
arg = getArg(i+1)
|
||||
read(arg,*,iostat=stat) CLI_restartInc
|
||||
if (CLI_restartInc < 0 .or. stat /= 0) then
|
||||
print'(/,1x,a)', 'ERROR: Could not parse restart increment: '//trim(arg)
|
||||
call quit(1)
|
||||
end if
|
||||
CLI_restartInc = IO_strAsInt(arg)
|
||||
if (CLI_restartInc < 0 .or. stat /= 0) call IO_error(611,ext_msg=arg)
|
||||
end select
|
||||
end do
|
||||
|
||||
if (.not. all([allocated(loadcaseArg),allocated(geometryArg),allocated(materialArg)])) then
|
||||
print '(/,1x,a)', 'ERROR: Please specify geometry AND load case AND material configuration (-h for help)'
|
||||
call quit(1)
|
||||
end if
|
||||
if (.not. allocated(geomArg)) call IO_error(612,ext_msg='--geom')
|
||||
if (.not. allocated(loadArg)) call IO_error(612,ext_msg='--load')
|
||||
if (.not. allocated(materialArg)) call IO_error(612,ext_msg='--material')
|
||||
|
||||
call setWorkingDirectory(trim(workingDirArg))
|
||||
CLI_geomFile = getPathRelCWD(geometryArg,'geometry')
|
||||
CLI_loadFile = getPathRelCWD(loadCaseArg,'load case')
|
||||
CLI_geomFile = getPathRelCWD(geomArg,'geometry')
|
||||
CLI_loadFile = getPathRelCWD(loadArg,'load case')
|
||||
CLI_materialFile = getPathRelCWD(materialArg,'material configuration')
|
||||
if (allocated(numericsArg)) &
|
||||
CLI_numericsFile = getPathRelCWD(numericsArg,'numerics configuration')
|
||||
|
||||
if (.not. allocated(solverJobname)) then
|
||||
solverJobname = jobname(CLI_geomFile,CLI_loadFile,CLI_materialFile,CLI_numericsFile)
|
||||
elseif (scan(solverJobname,'/') > 0) then
|
||||
call IO_error(630)
|
||||
endif
|
||||
|
||||
commandLine = getArg(-1)
|
||||
|
||||
|
|
@ -179,16 +207,19 @@ subroutine CLI_init()
|
|||
|
||||
print'(/,1x,a,/)', 'Command line call: '//trim(commandLine)
|
||||
print'(1x,a)', 'Working directory: '//IO_glueDiffering(getCWD(),workingDirArg)
|
||||
print '(1x,a)', 'Geometry: '//IO_glueDiffering(CLI_geomFile,geometryArg)
|
||||
print '(1x,a)', 'Load case: '//IO_glueDiffering(CLI_loadFile,loadCaseArg)
|
||||
print'(1x,a)', 'Geometry: '//IO_glueDiffering(CLI_geomFile,geomArg)
|
||||
print'(1x,a)', 'Load case: '//IO_glueDiffering(CLI_loadFile,loadArg)
|
||||
print'(1x,a)', 'Material config: '//IO_glueDiffering(CLI_materialFile,materialArg)
|
||||
print '(1x,a)', 'Solver job name: '//getSolverJobName()
|
||||
if (allocated(numericsArg)) &
|
||||
print'(1x,a)', 'Numerics config: '//IO_glueDiffering(CLI_numericsFile,numericsArg)
|
||||
print'(1x,a)', 'Solver job name: '//getSolverJobname()
|
||||
if (CLI_restartInc > 0) &
|
||||
print'(1x,a,i6.6)', 'Restart from increment: ', CLI_restartInc
|
||||
|
||||
|
||||
end subroutine CLI_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Get argument from command line.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -228,9 +259,6 @@ subroutine setWorkingDirectory(workingDirectoryArg)
|
|||
character(len=*), intent(in) :: workingDirectoryArg !< working directory argument
|
||||
character(len=:), allocatable :: workingDirectory
|
||||
|
||||
logical :: error
|
||||
external :: quit
|
||||
|
||||
|
||||
absolutePath: if (workingDirectoryArg(1:1) == '/') then
|
||||
workingDirectory = workingDirectoryArg
|
||||
|
|
@ -240,36 +268,50 @@ subroutine setWorkingDirectory(workingDirectoryArg)
|
|||
end if absolutePath
|
||||
|
||||
workingDirectory = trim(normpath(workingDirectory))
|
||||
error = setCWD(trim(workingDirectory))
|
||||
if (error) then
|
||||
print '(1x,a)', 'ERROR: Invalid Working directory: '//trim(workingDirectory)
|
||||
call quit(1)
|
||||
end if
|
||||
if (setCWD(trim(workingDirectory))) call IO_error(640,ext_msg=workingDirectory)
|
||||
|
||||
end subroutine setWorkingDirectory
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief solver job name (no extension) as combination of geometry and load case name
|
||||
!> @brief Return solver job name (MSC.Marc compatible).
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function getSolverJobName()
|
||||
function getSolverJobname()
|
||||
|
||||
character(len=:), allocatable :: getSolverJobName
|
||||
|
||||
integer :: posExt,posSep
|
||||
character(len=:), allocatable :: getSolverJobname
|
||||
|
||||
|
||||
posExt = scan(CLI_geomFile,'.',back=.true.)
|
||||
posSep = scan(CLI_geomFile,'/',back=.true.)
|
||||
getSolverJobname = solverJobname
|
||||
|
||||
getSolverJobName = CLI_geomFile(posSep+1:posExt-1)
|
||||
end function getSolverJobname
|
||||
|
||||
posExt = scan(CLI_loadFile,'.',back=.true.)
|
||||
posSep = scan(CLI_loadFile,'/',back=.true.)
|
||||
|
||||
getSolverJobName = getSolverJobName//'_'//CLI_loadFile(posSep+1:posExt-1)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Determine solver job name.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function jobname(geomFile,LoadFile,materialsFile,numericsFile)
|
||||
|
||||
end function getSolverJobName
|
||||
character(len=:), allocatable :: jobname
|
||||
character(len=*), intent(in) :: geomFile,loadFile,materialsFile
|
||||
character(len=:), allocatable, intent(in) :: numericsFile
|
||||
|
||||
|
||||
jobname = stem(geomFile)//'_'//stem(loadFile)//'_'//stem(materialsFile)
|
||||
if (allocated(numericsFile)) jobname = jobname//'_'//stem(numericsFile)
|
||||
|
||||
contains
|
||||
|
||||
function stem(fullname)
|
||||
|
||||
character(len=:), allocatable :: stem
|
||||
character(len=*), intent(in) :: fullname
|
||||
|
||||
|
||||
stem = fullname(scan(fullname,'/',back=.true.)+1:scan(fullname,'.',back=.true.)-1)
|
||||
|
||||
end function stem
|
||||
|
||||
end function jobname
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -282,7 +324,6 @@ function getPathRelCWD(path,fileType)
|
|||
character(len=*), intent(in) :: fileType
|
||||
|
||||
logical :: file_exists
|
||||
external :: quit
|
||||
|
||||
|
||||
getPathRelCWD = trim(path)
|
||||
|
|
@ -290,10 +331,7 @@ function getPathRelCWD(path,fileType)
|
|||
getPathRelCWD = trim(relpath(getPathRelCWD,getCWD()))
|
||||
|
||||
inquire(file=getPathRelCWD, exist=file_exists)
|
||||
if (.not. file_exists) then
|
||||
print '(1x,a)', 'ERROR: '//fileType//' file does not exist: '//trim(getPathRelCWD)
|
||||
call quit(1)
|
||||
end if
|
||||
if (.not. file_exists) call IO_error(100,ext_msg=fileType//' "'//trim(getPathRelCWD)//'"')
|
||||
|
||||
end function getPathRelCWD
|
||||
|
||||
|
|
@ -376,4 +414,5 @@ function relpath(path,start)
|
|||
|
||||
end function relpath
|
||||
|
||||
|
||||
end module CLI
|
||||
|
|
|
|||
|
|
@ -1,10 +1,3 @@
|
|||
# special flags for some files
|
||||
if(CMAKE_Fortran_COMPILER_ID STREQUAL "GNU")
|
||||
# long lines for interaction matrix
|
||||
set_source_files_properties("lattice.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-240")
|
||||
set_source_files_properties("parallelization.f90" PROPERTIES COMPILE_FLAGS "-ffree-line-length-none")
|
||||
endif()
|
||||
|
||||
file(GLOB damask-sources CONFIGURE_DEPENDS *.f90 *.c)
|
||||
|
||||
if(PROJECT_NAME STREQUAL "damask-grid")
|
||||
|
|
@ -18,14 +11,6 @@ elseif(PROJECT_NAME STREQUAL "damask-test")
|
|||
file(GLOB solver-sources CONFIGURE_DEPENDS test/*.f90)
|
||||
endif()
|
||||
|
||||
foreach(solver-source ${solver-sources})
|
||||
file(READ ${solver-source} content)
|
||||
string(FIND "${content}" "CHKERR" found)
|
||||
if((NOT ${found} EQUAL -1) AND (CMAKE_Fortran_COMPILER_ID STREQUAL "GNU"))
|
||||
set_source_files_properties(${solver-source} PROPERTIES COMPILE_FLAGS "-ffree-line-length-none")
|
||||
endif()
|
||||
endforeach()
|
||||
|
||||
|
||||
if(NOT CMAKE_BUILD_TYPE STREQUAL "SYNTAXONLY")
|
||||
add_executable(${executable-name} ${damask-sources} ${solver-sources})
|
||||
|
|
|
|||
|
|
@ -6,6 +6,7 @@
|
|||
!> @author Philip Eisenlohr, Michigan State University
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module HDF5_utilities
|
||||
use IO
|
||||
use HDF5
|
||||
#ifdef PETSC
|
||||
#include <petsc/finclude/petscsys.h>
|
||||
|
|
@ -190,6 +191,7 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
|
|||
character :: m
|
||||
integer(HID_T) :: plist_id
|
||||
integer :: hdferr
|
||||
logical :: exist
|
||||
|
||||
|
||||
m = misc_optional(mode,'r')
|
||||
|
|
@ -214,6 +216,8 @@ integer(HID_T) function HDF5_openFile(fileName,mode,parallel)
|
|||
call H5Fopen_f(fileName,H5F_ACC_RDWR_F,HDF5_openFile,hdferr,access_prp = plist_id)
|
||||
call HDF5_chkerr(hdferr)
|
||||
elseif (m == 'r') then
|
||||
inquire(file=fileName,exist=exist)
|
||||
if (.not. exist) call IO_error(100,trim(fileName))
|
||||
call H5Fopen_f(fileName,H5F_ACC_RDONLY_F,HDF5_openFile,hdferr,access_prp = plist_id)
|
||||
call HDF5_chkerr(hdferr)
|
||||
else
|
||||
|
|
@ -1836,15 +1840,13 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
|
|||
integer(HID_T), intent(in) :: loc_id !< file or group handle
|
||||
character(len=*), intent(in) :: datasetName !< name of the dataset in the file
|
||||
logical, intent(in) :: parallel
|
||||
integer(HSIZE_T), intent(in), dimension(:) :: &
|
||||
localShape
|
||||
integer(HSIZE_T), intent(out), dimension(size(localShape,1)):: &
|
||||
integer(HSIZE_T), intent(in), dimension(:) :: localShape
|
||||
integer(HSIZE_T), intent(out), dimension(size(localShape)) :: &
|
||||
myStart, &
|
||||
globalShape !< shape of the dataset (all processes)
|
||||
integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id, aplist_id
|
||||
|
||||
integer(MPI_INTEGER_KIND), dimension(worldsize) :: &
|
||||
readSize !< contribution of all processes
|
||||
integer(MPI_INTEGER_KIND), dimension(worldsize) :: readSize !< contribution of all processes
|
||||
integer :: hdferr
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
|
||||
|
|
@ -1860,7 +1862,8 @@ subroutine initialize_read(dset_id, filespace_id, memspace_id, plist_id, aplist_
|
|||
if (parallel) then
|
||||
call H5Pset_dxpl_mpio_f(plist_id, H5FD_MPIO_COLLECTIVE_F, hdferr)
|
||||
call HDF5_chkerr(hdferr)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,readSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get total output size over each process
|
||||
call MPI_Allgather(int(localShape(ubound(localShape,1)),MPI_INTEGER_KIND),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
readSize,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
end if
|
||||
#endif
|
||||
|
|
@ -1930,15 +1933,14 @@ end subroutine finalize_read
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
|
||||
myStart, totalShape, &
|
||||
loc_id,myShape,datasetName,datatype,parallel)
|
||||
loc_id,localShape,datasetName,datatype,parallel)
|
||||
|
||||
integer(HID_T), intent(in) :: loc_id !< file or group handle
|
||||
character(len=*), intent(in) :: datasetName !< name of the dataset in the file
|
||||
logical, intent(in) :: parallel
|
||||
integer(HID_T), intent(in) :: datatype
|
||||
integer(HSIZE_T), intent(in), dimension(:) :: &
|
||||
myShape
|
||||
integer(HSIZE_T), intent(out), dimension(size(myShape,1)):: &
|
||||
integer(HSIZE_T), intent(in), dimension(:) :: localShape
|
||||
integer(HSIZE_T), intent(out), dimension(size(localShape)) :: &
|
||||
myStart, &
|
||||
totalShape !< shape of the dataset (all processes)
|
||||
integer(HID_T), intent(out) :: dset_id, filespace_id, memspace_id, plist_id
|
||||
|
|
@ -1964,16 +1966,17 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! determine the global data layout among all processes
|
||||
writeSize = 0_MPI_INTEGER_KIND
|
||||
writeSize(worldrank+1) = int(myShape(ubound(myShape,1)),MPI_INTEGER_KIND)
|
||||
writeSize(worldrank+1) = int(localShape(ubound(localShape,1)),MPI_INTEGER_KIND)
|
||||
#ifdef PETSC
|
||||
if (parallel) then
|
||||
call MPI_Allreduce(MPI_IN_PLACE,writeSize,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI) ! get total output size over each process
|
||||
call MPI_Allgather(int(localShape(ubound(localShape,1)),MPI_INTEGER_KIND),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
writeSize,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
end if
|
||||
#endif
|
||||
myStart = int(0,HSIZE_T)
|
||||
myStart(ubound(myStart)) = int(sum(writeSize(1:worldrank)),HSIZE_T)
|
||||
totalShape = [myShape(1:ubound(myShape,1)-1),int(sum(writeSize),HSIZE_T)]
|
||||
totalShape = [localShape(1:ubound(localShape,1)-1),int(sum(writeSize),HSIZE_T)]
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! chunk dataset, enable compression for larger datasets
|
||||
|
|
@ -2001,7 +2004,7 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! create dataspace in memory (local shape) and in file (global shape)
|
||||
call H5Screate_simple_f(size(myShape), myShape, memspace_id, hdferr, myShape)
|
||||
call H5Screate_simple_f(size(localShape), localShape, memspace_id, hdferr, localShape)
|
||||
call HDF5_chkerr(hdferr)
|
||||
call H5Screate_simple_f(size(totalShape), totalShape, filespace_id, hdferr, totalShape)
|
||||
call HDF5_chkerr(hdferr)
|
||||
|
|
@ -2010,7 +2013,7 @@ subroutine initialize_write(dset_id, filespace_id, memspace_id, plist_id, &
|
|||
! create dataset in the file and select a hyperslab from it (the portion of the current process)
|
||||
call H5Dcreate_f(loc_id, trim(datasetName), datatype, filespace_id, dset_id, hdferr, dcpl)
|
||||
call HDF5_chkerr(hdferr)
|
||||
call H5Sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myStart, myShape, hdferr)
|
||||
call H5Sselect_hyperslab_f(filespace_id, H5S_SELECT_SET_F, myStart, localShape, hdferr)
|
||||
call HDF5_chkerr(hdferr)
|
||||
|
||||
call H5Pclose_f(dcpl , hdferr)
|
||||
|
|
|
|||
65
src/IO.f90
65
src/IO.f90
|
|
@ -11,6 +11,7 @@ module IO
|
|||
IO_STDERR => ERROR_UNIT
|
||||
|
||||
use prec
|
||||
use constants
|
||||
use misc
|
||||
|
||||
implicit none(type,external)
|
||||
|
|
@ -20,14 +21,12 @@ module IO
|
|||
IO_WHITESPACE = achar(44)//achar(32)//achar(9)//achar(10)//achar(13), & !< whitespace characters
|
||||
IO_QUOTES = "'"//'"'
|
||||
character, parameter, public :: &
|
||||
IO_EOL = new_line('DAMASK'), & !< end of line character
|
||||
IO_EOL = LF, & !< end of line character
|
||||
IO_COMMENT = '#'
|
||||
character, parameter :: &
|
||||
CR = achar(13), &
|
||||
LF = IO_EOL
|
||||
|
||||
public :: &
|
||||
IO_init, &
|
||||
IO_selfTest, &
|
||||
IO_read, &
|
||||
IO_readlines, &
|
||||
IO_isBlank, &
|
||||
|
|
@ -57,7 +56,7 @@ subroutine IO_init()
|
|||
|
||||
print'(/,1x,a)', '<<<+- IO init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
call selfTest()
|
||||
call IO_selfTest()
|
||||
|
||||
end subroutine IO_init
|
||||
|
||||
|
|
@ -294,9 +293,6 @@ pure function IO_lc(str)
|
|||
character(len=*), intent(in) :: str !< string to convert
|
||||
character(len=len(str)) :: IO_lc
|
||||
|
||||
character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
|
||||
character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
|
||||
|
||||
integer :: i,n
|
||||
|
||||
|
||||
|
|
@ -476,7 +472,7 @@ subroutine IO_error(error_ID,ext_msg,label1,ID1,label2,ID2)
|
|||
case (131)
|
||||
msg = 'hex lattice structure with invalid c/a ratio'
|
||||
case (132)
|
||||
msg = 'trans_lattice_structure not possible'
|
||||
msg = 'invalid parameters for transformation'
|
||||
case (134)
|
||||
msg = 'negative lattice parameter'
|
||||
case (135)
|
||||
|
|
@ -553,8 +549,22 @@ subroutine IO_error(error_ID,ext_msg,label1,ID1,label2,ID2)
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! user errors
|
||||
case (600)
|
||||
msg = 'only one source entry allowed'
|
||||
case (603)
|
||||
msg = 'invalid data for table'
|
||||
case (610)
|
||||
msg = 'missing argument for option'
|
||||
case (611)
|
||||
msg = 'could not parse restart increment'
|
||||
case (612)
|
||||
msg = 'missing option'
|
||||
case (630)
|
||||
msg = 'JOBNAME must not contain any slashes'
|
||||
case (640)
|
||||
msg = 'invalid working directory'
|
||||
|
||||
|
||||
|
||||
!------------------------------------------------------------------------------------------------
|
||||
! errors related to YAML data
|
||||
|
|
@ -704,38 +714,43 @@ subroutine panel(paneltype,ID,msg,ext_msg,label1,ID1,label2,ID2)
|
|||
|
||||
character(len=pSTRLEN) :: formatString
|
||||
integer, parameter :: panelwidth = 69
|
||||
character(len=:), allocatable :: msg_,ID_,msg1,msg2
|
||||
character(len=*), parameter :: DIVIDER = repeat('─',panelwidth)
|
||||
|
||||
|
||||
if (.not. present(label1) .and. present(ID1)) error stop 'missing label for value 1'
|
||||
if (.not. present(label2) .and. present(ID2)) error stop 'missing label for value 2'
|
||||
if ( present(label1) .and. .not. present(ID1)) error stop 'missing value for label 1'
|
||||
if ( present(label2) .and. .not. present(ID2)) error stop 'missing value for label 2'
|
||||
|
||||
ID_ = IO_intAsStr(ID)
|
||||
if (present(label1)) msg1 = label1
|
||||
if (present(label2)) msg2 = label2
|
||||
if (present(ID1)) msg1 = msg1//' '//IO_intAsStr(ID1)
|
||||
if (present(ID2)) msg2 = msg2//' '//IO_intAsStr(ID2)
|
||||
|
||||
if (paneltype == 'error') msg_ = achar(27)//'[31m'//trim(msg)//achar(27)//'[0m'
|
||||
if (paneltype == 'warning') msg_ = achar(27)//'[33m'//trim(msg)//achar(27)//'[0m'
|
||||
!$OMP CRITICAL (write2out)
|
||||
write(IO_STDERR,'(/,a)') ' ┌'//DIVIDER//'┐'
|
||||
write(formatString,'(a,i2,a)') '(a,24x,a,',max(1,panelwidth-24-len_trim(paneltype)),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │',trim(paneltype), '│'
|
||||
write(formatString,'(a,i2,a)') '(a,24x,i3,',max(1,panelwidth-24-3),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │',ID, '│'
|
||||
write(formatString,'(a,i2,a)') '(a,24x,a,1x,i0,',max(1,panelwidth-24-len_trim(paneltype)-1-len_trim(ID_)),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │',trim(paneltype),ID, '│'
|
||||
write(IO_STDERR,'(a)') ' ├'//DIVIDER//'┤'
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a4,a',max(1,len_trim(msg)),',',&
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a4,a',max(1,len_trim(msg_)),',',&
|
||||
max(1,panelwidth+3-len_trim(msg)-4),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ ',trim(msg), '│'
|
||||
write(IO_STDERR,formatString) '│ ',trim(msg_), '│'
|
||||
if (present(ext_msg)) then
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a4,a',max(1,len_trim(ext_msg)),',',&
|
||||
max(1,panelwidth+3-len_trim(ext_msg)-4),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ ',trim(ext_msg), '│'
|
||||
end if
|
||||
if (present(label1)) then
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(label1)),',i9,',&
|
||||
max(1,panelwidth+3-len_trim(label1)-9-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(label1),ID1, '│'
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(msg1)),',',&
|
||||
max(1,panelwidth+3-len_trim(msg1)-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(msg1), '│'
|
||||
end if
|
||||
if (present(label2)) then
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(label2)),',i9,',&
|
||||
max(1,panelwidth+3-len_trim(label2)-9-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(label2),ID2, '│'
|
||||
write(formatString,'(a,i3.3,a,i3.3,a)') '(1x,a7,a',max(1,len_trim(msg2)),',',&
|
||||
max(1,panelwidth+3-len_trim(msg2)-7),'x,a)'
|
||||
write(IO_STDERR,formatString) '│ at ',trim(msg2), '│'
|
||||
end if
|
||||
write(formatString,'(a,i2.2,a)') '(a,',max(1,panelwidth),'x,a)'
|
||||
write(IO_STDERR,formatString) ' │', '│'
|
||||
|
|
@ -749,7 +764,7 @@ end subroutine panel
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some IO functions.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest()
|
||||
subroutine IO_selfTest()
|
||||
|
||||
integer, dimension(:), allocatable :: chunkPos
|
||||
character(len=:), allocatable :: str,out
|
||||
|
|
@ -832,6 +847,6 @@ subroutine selfTest()
|
|||
if ('abc,'//IO_EOL//'xxdefg,'//IO_EOL//'xxhij' /= IO_wrapLines('abc,defg, hij',filler='xx',length=4)) &
|
||||
error stop 'IO_wrapLines/7'
|
||||
|
||||
end subroutine selfTest
|
||||
end subroutine IO_selfTest
|
||||
|
||||
end module IO
|
||||
|
|
|
|||
|
|
@ -16,15 +16,24 @@
|
|||
#endif
|
||||
|
||||
#include "../prec.f90"
|
||||
#include "../parallelization.f90"
|
||||
#include "../constants.f90"
|
||||
#include "../misc.f90"
|
||||
#include "../IO.f90"
|
||||
#include "../YAML_types.f90"
|
||||
#include "../YAML_parse.f90"
|
||||
#include "../HDF5_utilities.f90"
|
||||
|
||||
module DAMASK_interface
|
||||
use prec
|
||||
use, intrinsic :: ISO_fortran_env, only: &
|
||||
compiler_version, &
|
||||
compiler_options
|
||||
use ifport, only: &
|
||||
CHDIR
|
||||
|
||||
use prec
|
||||
use IO
|
||||
|
||||
implicit none(type,external)
|
||||
private
|
||||
|
||||
|
|
@ -105,7 +114,7 @@ logical function solverIsSymmetric()
|
|||
status='old', position='rewind', action='read',iostat=myStat)
|
||||
do
|
||||
read (fileUnit,'(A)',END=100) line
|
||||
if (index(trim(lc(line)),'solver') == 1) then
|
||||
if (index(trim(IO_lc(line)),'solver') == 1) then
|
||||
read (fileUnit,'(A)',END=100) line ! next line
|
||||
s = verify(line, ' ') ! start of first chunk
|
||||
s = s + verify(line(s+1:),' ') ! start of second chunk
|
||||
|
|
@ -114,40 +123,11 @@ logical function solverIsSymmetric()
|
|||
end if
|
||||
end do
|
||||
100 close(fileUnit)
|
||||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief changes characters in string to lower case
|
||||
!> @details copied from IO_lc
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lc(string)
|
||||
|
||||
character(len=*), intent(in) :: string !< string to convert
|
||||
character(len=len(string)) :: lc
|
||||
|
||||
character(26), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
|
||||
character(26), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
|
||||
|
||||
integer :: i,n
|
||||
|
||||
do i=1,len(string)
|
||||
lc(i:i) = string(i:i)
|
||||
n = index(UPPER,lc(i:i))
|
||||
if (n/=0) lc(i:i) = LOWER(n:n)
|
||||
end do
|
||||
end function lc
|
||||
|
||||
end function solverIsSymmetric
|
||||
|
||||
end module DAMASK_interface
|
||||
|
||||
#include "../parallelization.f90"
|
||||
#include "../misc.f90"
|
||||
#include "../constants.f90"
|
||||
#include "../IO.f90"
|
||||
#include "../YAML_types.f90"
|
||||
#include "../YAML_parse.f90"
|
||||
#include "../HDF5_utilities.f90"
|
||||
#include "../result.f90"
|
||||
#include "../config.f90"
|
||||
#include "../LAPACK_interface.f90"
|
||||
|
|
@ -155,7 +135,7 @@ end module DAMASK_interface
|
|||
#include "../rotations.f90"
|
||||
#include "../polynomials.f90"
|
||||
#include "../tables.f90"
|
||||
#include "../lattice.f90"
|
||||
#include "../crystal.f90"
|
||||
#include "element.f90"
|
||||
#include "../geometry_plastic_nonlocal.f90"
|
||||
#include "../discretization.f90"
|
||||
|
|
@ -173,11 +153,10 @@ end module DAMASK_interface
|
|||
#include "../phase_mechanical_plastic_dislotungsten.f90"
|
||||
#include "../phase_mechanical_plastic_nonlocal.f90"
|
||||
#include "../phase_mechanical_eigen.f90"
|
||||
#include "../phase_mechanical_eigen_cleavageopening.f90"
|
||||
#include "../phase_mechanical_eigen_thermalexpansion.f90"
|
||||
#include "../phase_thermal.f90"
|
||||
#include "../phase_thermal_dissipation.f90"
|
||||
#include "../phase_thermal_externalheat.f90"
|
||||
#include "../phase_thermal_source_dissipation.f90"
|
||||
#include "../phase_thermal_source_externalheat.f90"
|
||||
#include "../phase_damage.f90"
|
||||
#include "../phase_damage_isobrittle.f90"
|
||||
#include "../phase_damage_anisobrittle.f90"
|
||||
|
|
|
|||
|
|
@ -69,14 +69,16 @@ subroutine discretization_Marc_init
|
|||
unscaledNormals
|
||||
|
||||
type(tDict), pointer :: &
|
||||
num_solver, &
|
||||
num_commercialFEM
|
||||
|
||||
|
||||
print'(/,a)', ' <<<+- discretization_Marc init -+>>>'; flush(6)
|
||||
|
||||
num_commercialFEM => config_numerics%get_dict('commercialFEM',defaultVal = emptyDict)
|
||||
mesh_unitlength = num_commercialFEM%get_asReal('unitlength',defaultVal=1.0_pREAL) ! set physical extent of a length unit in mesh
|
||||
if (mesh_unitlength <= 0.0_pREAL) call IO_error(301,'unitlength')
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_commercialFEM => num_solver%get_dict('Marc',defaultVal=emptyDict)
|
||||
mesh_unitlength = num_commercialFEM%get_asReal('unit_length',defaultVal=1.0_pREAL) ! set physical extent of a length unit in mesh
|
||||
if (mesh_unitlength <= 0.0_pREAL) call IO_error(301,'unit_length')
|
||||
|
||||
call inputRead(elem,node0_elem,connectivity_elem,materialAt)
|
||||
nElems = size(connectivity_elem,2)
|
||||
|
|
@ -210,7 +212,7 @@ subroutine inputRead(elem,node0_elem,connectivity_elem,materialAt)
|
|||
|
||||
|
||||
call result_openJobFile()
|
||||
call result_writeDataset_str(IO_read(trim(getSolverJobName())//InputFileExtension), 'setup', &
|
||||
call result_addSetupFile(IO_read(trim(getSolverJobName())//InputFileExtension), &
|
||||
trim(getSolverJobName())//InputFileExtension, &
|
||||
'MSC.Marc input deck')
|
||||
call result_closeJobFile()
|
||||
|
|
|
|||
|
|
@ -0,0 +1,471 @@
|
|||
! common block definition file taken from respective MSC.Marc release and reformated to free format
|
||||
!***********************************************************************
|
||||
!
|
||||
! File: concom.cmn
|
||||
!
|
||||
! MSC.Marc include file
|
||||
!
|
||||
integer &
|
||||
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
|
||||
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
|
||||
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
|
||||
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
|
||||
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
|
||||
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
|
||||
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
|
||||
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
|
||||
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
|
||||
ncycnt, marmen , idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
|
||||
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
|
||||
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
|
||||
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
|
||||
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
|
||||
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
|
||||
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
|
||||
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
|
||||
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
|
||||
iaem, icosim, inodels, nlharm, iampini, iphasetr, inonlcl, inonlct, iforminp,ispecerror,&
|
||||
icsprg, imol, imolt, idatafit,iharmpar, inclcase, imultifreq,init_elas, ifatig, iftgmat,&
|
||||
nchybrid, ibuckle, iexpande, matfor
|
||||
dimension :: ideva(60)
|
||||
integer num_concom
|
||||
parameter(num_concom=264)
|
||||
common/marc_concom/&
|
||||
iacous, iasmbl, iautth, ibear, icompl, iconj, icreep, ideva, idyn, idynt,&
|
||||
ielas, ielcma, ielect, iform, ifour, iharm, ihcps, iheat, iheatt, ihresp,&
|
||||
ijoule, ilem, ilnmom, iloren, inc, incext, incsub, ipass, iplres, ipois,&
|
||||
ipoist, irpflo, ismall, ismalt, isoil, ispect, ispnow, istore, iswep, ithcrp,&
|
||||
itherm, iupblg, iupdat, jacflg, jel, jparks, largst, lfond, loadup, loaduq,&
|
||||
lodcor, lovl, lsub, magnet, ncycle, newtnt, newton, noshr, linear, ivscpl,&
|
||||
icrpim, iradrt, ipshft, itshr, iangin, iupmdr, iconjf, jincfl, jpermg, jhour,&
|
||||
isolvr, jritz, jtable, jshell, jdoubl, jform, jcentr, imini, kautth, iautof,&
|
||||
ibukty, iassum, icnstd, icnstt, kmakmas, imethvp, iradrte, iradrtp, iupdate, iupdatp,&
|
||||
ncycnt, marmen, idynme, ihavca, ispf, kmini, imixex, largtt, kdoela, iautofg,&
|
||||
ipshftp, idntrc, ipore, jtablm, jtablc, isnecma, itrnspo, imsdif, jtrnspo, mcnear,&
|
||||
imech, imecht, ielcmat, ielectt, magnett, imsdift, noplas, jtabls, jactch, jtablth,&
|
||||
kgmsto , jpzo, ifricsh, iremkin, iremfor, ishearp, jspf, machining, jlshell, icompsol,&
|
||||
iupblgfo, jcondir, nstcrp, nactive, ipassref, nstspnt, ibeart, icheckmpc, noline, icuring,&
|
||||
ishrink, ioffsflg, isetoff, ioffsetm,iharmt, inc_incdat, iautspc, ibrake, icbush, istream_input,&
|
||||
iprsinp, ivlsinp, ifirst_time,ipin_m, jgnstr_glb, imarc_return,iqvcinp, nqvceid, istpnx, imicro1,&
|
||||
iaxisymm, jbreakglue,iglstif, jfastasm,iwear, iwearcf, imixmeth, ielcmadyn, idinout, igena_meth,&
|
||||
magf_meth, non_assumed, iredoboudry, ioffsz0,icomplt, mesh_dual, iactrp, mgnewton, iusedens,igsigd0,&
|
||||
iaem, icosim, inodels, nlharm, iampini, iphasetr, inonlcl, inonlct, iforminp,ispecerror,&
|
||||
icsprg, imol, imolt, idatafit,iharmpar, inclcase, imultifreq,init_elas, ifatig, iftgmat,&
|
||||
nchybrid, ibuckle, iexpande, matfor
|
||||
!
|
||||
! comments of variables:
|
||||
!
|
||||
! iacous Control flag for acoustic analysis. Input data.
|
||||
! iacous=1 modal acoustic analysis.
|
||||
! iacous=2 harmonic acoustic-structural analysis.
|
||||
! iasmbl Control flag to indicate that operator matrix should be
|
||||
! recalculated.
|
||||
! iautth Control flag for AUTO THERM option.
|
||||
! ibear Control flag for bearing analysis. Input data.
|
||||
! icompl Control variable to indicate that a complex analysis is
|
||||
! being performed. Either a Harmonic analysis with damping,
|
||||
! or a harmonic electro-magnetic analysis. Input data.
|
||||
! iconj Flag for EBE conjugate gradient solver (=solver 1, retired)
|
||||
! Also used for VKI iterative solver.
|
||||
! icreep Control flag for creep analysis. Input data.
|
||||
! ideva(60) - debug print out flag
|
||||
! 1 print element stiffness matrices, mass matrix
|
||||
! 2 output matrices used in tying
|
||||
! 3 force the solution of a nonpositive definite matrix
|
||||
! 4 print info of connections to each node
|
||||
! 5 info of gap convergence, internal heat generated, contact
|
||||
! touching and separation
|
||||
! 6 nodal value array during rezoning
|
||||
! 7 tying info in CONRAD GAP option, fluid element numbers in
|
||||
! CHANNEL option
|
||||
! 8 output incremental displacements in local coord. system
|
||||
! 9 latent heat output
|
||||
! 10 stress-strain in local coord. system
|
||||
! 11 additional info on interlaminar stress
|
||||
! 12 output right hand side and solution vector
|
||||
! 13 info of CPU resources used and memory available on NT
|
||||
! 14 info of mesh adaption process, 2D outline information
|
||||
! info of penetration checking for remeshing
|
||||
! save .fem files after afmesh3d meshing
|
||||
! print local adaptivity info
|
||||
! 15 surface energy balance flag
|
||||
! 16 print info regarding pyrolysis
|
||||
! 17 print info of "streamline topology"
|
||||
! 18 print mesh data changes after remeshing
|
||||
! 19 print material flow stress data read in from *.mat file
|
||||
! if unit flag is on, print out flow stress after conversion
|
||||
! 20 print information on table input
|
||||
! 21 print out information regarding kinematic boundary conditions
|
||||
! 22 print out information regarding dist loads, point loads, film
|
||||
! and foundations
|
||||
! 23 print out information about automatic domain decomposition
|
||||
! 24 print out iteration information in SuperForm status report file
|
||||
! 25 print out information for ablation
|
||||
! 26 print out information for films - Table input
|
||||
! 27 print out the tying forces
|
||||
! 28 print out for CASI solver, convection,
|
||||
! 29 DDM single file debug printout
|
||||
! 30 print out cavity debug info
|
||||
! 31 print out welding related info
|
||||
! 32 prints categorized DDM memory usage
|
||||
! 33 print out the cutting info regarding machining feature
|
||||
! 34 print out the list of quantities which can be defined via a table
|
||||
! and for each quantity the supported independent variables
|
||||
! 35 print out detailed coupling region info
|
||||
! 36 print out solver debug info level 1 (Least Detailed)
|
||||
! 37 print out solver debug info level 1 (Medium Detailed)
|
||||
! 38 print out solver debug info level 1 (Very Detailed)
|
||||
! 39 print detailed memory allocation info
|
||||
! 40 print out marc-adams debug info
|
||||
! 41 output rezone mapping post file for debugging
|
||||
! 42 output post file after calling oprofos() for debugging
|
||||
! 43 debug printout for vcct
|
||||
! 44 debug printout for progressive failure
|
||||
! 45 print out automatically generated midside node coordinates (arecrd)
|
||||
! 46 print out message about routine and location, where the ibort is raised (ibort_inc)
|
||||
! 47 print out summary message of element variables on a
|
||||
! group-basis after all the automatic changes have been
|
||||
! made (em_ellibp)
|
||||
! 48 Automatically generate check results based on max and min vals.
|
||||
! These vals are stored in the checkr file, which is inserted
|
||||
! into the *dat file by the generate_check_results script from /marc/tools
|
||||
! 49 Automatically generate check results based on the real calculated values
|
||||
! at the sppecified check result locations.
|
||||
! These vals are stored in the checkr file, which is inserted
|
||||
! into the *dat file by the update_check_results script from /marc/tools
|
||||
! 50 generate a file containing the resistance or capacity matrix;
|
||||
! this file can be used to compare results with a reference file
|
||||
! 51 print out detailed information for segment-to-segment contact
|
||||
! 52 print out detailed relative displacement information
|
||||
! for uniaxial sliding contact
|
||||
! 53 print out detailed sliding direction information for
|
||||
! uniaxial sliding contact
|
||||
! 54 print out detailed information for edges attached to a curve
|
||||
! 55 print information related to viscoelasticity calculations
|
||||
! 56 print out detailed information for element coloring for multithreading
|
||||
! 57 print out extra overheads due to multi-threading.
|
||||
! These overhead includes (i) time and (ii) memory.
|
||||
! The memory report will be summed over all the children.
|
||||
! 58 debug output for ELSTO usage
|
||||
! 59 print out contact body forces and nodes in contact
|
||||
!
|
||||
! idyn Control flag for dynamics. Input data.
|
||||
! 1 = eigenvalue extraction and / or modal superposition
|
||||
! 2 = Newmark Beta and Single Step Houbolt (ssh with idynme=1)
|
||||
! 3 = Houbolt
|
||||
! 4 = Central difference
|
||||
! 5 = Newer central difference
|
||||
! idynt Copy of idyn at begining of increment
|
||||
! ielas Control flag for ELASTIC analysis. Input data.
|
||||
! Set by user or automatically turned on by Fourier option.
|
||||
! Implies that each load case is treated separately.
|
||||
! In Adaptive meshing analysis , forces re-analysis until
|
||||
! convergence obtained.
|
||||
! Also seriously misused to indicate no convergence.
|
||||
! = 1 elastic option with fourier analysis
|
||||
! = 2 elastic option without fourier analysis
|
||||
! =-1 no convergence in recycles or max # increments reached
|
||||
! Set to 1 if ELASTIC or SUBSTRUC parameter cards are used,
|
||||
! or if fourier option is used.
|
||||
! Then set to 2 if not fourier analysis.
|
||||
! ielcma Control flag for electromagnetic analysis. Input data.
|
||||
! ielcma = 1 Harmonic formulation
|
||||
! ielcma = 2 Transient formulation
|
||||
! ielect Control flag for electrostatic option. Input data.
|
||||
! iform Control flag indicating that contact will be performed.
|
||||
! ifour Control flag for Fourier analysis.
|
||||
! 0 = Odd and even terms.
|
||||
! 1 = symmetric (cosine) terms
|
||||
! 2 = antisymmetric (sine) terms.
|
||||
! iharm Control flag to indicate that a harmonic analysis will
|
||||
! be performed. May change between passes.
|
||||
! ihcps Control flag for coupled thermal - stress analysis.
|
||||
! iheat Control flag for heat transfer analysis. Input data.
|
||||
! iheatt Permanent control flag for heat transfer analysis.
|
||||
! Note in coupled analysis iheatt will remain as one,
|
||||
! but iheat will be zero in stress pass.
|
||||
! ihresp Control flag to indicate to perform a harmonic subincrement.
|
||||
! ijoule Control flag for Joule heating.
|
||||
! ilem Control flag to determin which vector is to be transformed.
|
||||
! Control flag to see where one is:
|
||||
! ilem = 1 - elem.f
|
||||
! ilem = 2 - initst.f
|
||||
! ilem = 3 - pressr.f
|
||||
! ilem = 3 - fstif.f
|
||||
! ilem = 4 - jflux.f
|
||||
! ilem = 4 - strass.f
|
||||
! ilem = 5 - mass.f
|
||||
! ilem = 5 - osolty.f
|
||||
! ilnmom Control flag for soil - pore pressure calculation. Input data.
|
||||
! ilnmom = 0 - perform only pore pressure calculation.
|
||||
! = 1 - couples pore pressure - displacement analysis
|
||||
! iloren Control flag for DeLorenzi J-Integral evaluation. Input data.
|
||||
! inc Increment number.
|
||||
! incext Control flag indicating that currently working on a
|
||||
! subincrement.
|
||||
! Could be due to harmonics , damping component (bearing),
|
||||
! stiffness component (bearing), auto therm creep or
|
||||
! old viscoplaticity
|
||||
! incsub Sub-increment number.
|
||||
! inonlcl control flag for nonlocal pass
|
||||
! inonlct permanent control flag for nonlocal pass
|
||||
! ipass Control flag for which part of coupled analysis.
|
||||
! ipass = -1 - reset to base values
|
||||
! ipass = 0 - do nothing
|
||||
! ipass = 1 - stress part
|
||||
! ipass = 2 - heat transfer part
|
||||
! 3 - fluid pass
|
||||
! 4 - joule heating pass
|
||||
! 5 - pore pressure pass
|
||||
! 6 - electrostatic pass
|
||||
! 7 - magnetostatic pass
|
||||
! 8 - electromagnetic pass
|
||||
! 9 - diffusion pass
|
||||
! ipass = 10 - nonlocal part
|
||||
! iplres Flag indicating that either second matrix is stored.
|
||||
! dynamic analysis - mass matrix
|
||||
! heat transfer - specific heat matrix
|
||||
! buckle - initial stress stiffness
|
||||
! ipois Control flag indicating Poisson type analysis
|
||||
! ipois = 1 for heat transfer
|
||||
! = 1 for heat transfer part of coupled
|
||||
! = 1 for bearing
|
||||
! = 1 for electrostatic
|
||||
! = 1 for magnetostatic
|
||||
! = 1 for nonlocal part
|
||||
! ipoist Permanent copy of ipois. In coupled analysis , ipois = 0
|
||||
! in stress portion, yet ipoist will still =1.
|
||||
! irpflo global flag for rigid plastic flow analysis
|
||||
! = 1 eularian formulation
|
||||
! = 2 regular formulation; rigid material present in the analysis
|
||||
! ismall control flag to indicate small displacement analysis. input data.
|
||||
! ismall = 0 - large disp included.
|
||||
! ismall = 1 - small displacement.
|
||||
! the flag is changing between passes.
|
||||
! ismalt permanent copy of ismall . in heat transfer portion of
|
||||
! coupled analysis ismall =0 , but ismalt remains the same.
|
||||
! isoil control flag indicating that soil / pore pressure
|
||||
! calculation . input data.
|
||||
! ispect control flag for response spectrum calculation. input data.
|
||||
! ispnow control flag to indicate to perform a spectrum response
|
||||
! calculation now.
|
||||
! istore store stresses flag.
|
||||
! istore = 0 in elem.f and if first pass of creep
|
||||
! convergence checking in ogetst.f
|
||||
! or harmonic analysis or thruc.f if not
|
||||
! converged.
|
||||
! iswep control flag for eigenvalue analysis.
|
||||
! iswep=1 - go do extraction process
|
||||
! ithcrp control flag for auto therm creep option. input data.
|
||||
! itherm control flag for either temperature dependent material
|
||||
! properties and/or thermal loads.
|
||||
! iupblg control flag for follower force option. input data.
|
||||
! iupdat control flag for update lagrange option for current element.
|
||||
! jacflg control flag for lanczos iteration method. input data.
|
||||
! jel control flag indicating that total load applied in
|
||||
! increment, ignore previous solution.
|
||||
! jel = 1 in increment 0
|
||||
! = 1 if elastic or fourier
|
||||
! = 1 in subincrements with elastic and adaptive
|
||||
! jparks control flag for j integral by parks method. input data.
|
||||
! largst control flag for finite strain plasticity. input data.
|
||||
! lfond control variable that indicates if doing elastic
|
||||
! foundation or film calculation. influences whether
|
||||
! this is volumetric or surface integration.
|
||||
! loadup control flag that indicates that nonlinearity occurred
|
||||
! during previous increment.
|
||||
! loaduq control flag that indicates that nonlinearity occurred.
|
||||
! lodcor control flag for switching on the residual load correction.
|
||||
! notice in input stage lodcor=0 means no loadcor,
|
||||
! after omarc lodcor=1 means no loadcor
|
||||
! lovl control flag for determining which "overlay" is to
|
||||
! be called from ellib.
|
||||
! lovl = 1 omarc
|
||||
! = 2 oaread
|
||||
! = 3 opress
|
||||
! = 4 oasemb
|
||||
! = 5 osolty
|
||||
! = 6 ogetst
|
||||
! = 7 oscinc
|
||||
! = 8 odynam
|
||||
! = 9 opmesh
|
||||
! = 10 omesh2
|
||||
! = 11 osetz
|
||||
! = 12 oass
|
||||
! = 13 oincdt
|
||||
! = 14 oasmas
|
||||
! = 15 ofluas
|
||||
! = 16 ofluso
|
||||
! = 17 oshtra
|
||||
! = 18 ocass
|
||||
! = 19 osoltc
|
||||
! = 20 orezon
|
||||
! = 21 otest
|
||||
! = 22 oeigen
|
||||
! lsub control variable to determine which part of element
|
||||
! assembly function is being done.
|
||||
! lsub = 1 - no longer used
|
||||
! = 2 - beta*
|
||||
! = 3 - cons*
|
||||
! = 4 - ldef*
|
||||
! = 5 - posw*
|
||||
! = 6 - theta*
|
||||
! = 7 - tmarx*
|
||||
! = 8 - geom*
|
||||
! magnet control flag for magnetostatic analysis. input data.
|
||||
! ncycle cycle number. accumulated in osolty.f
|
||||
! note first time through oasemb.f , ncycle = 0.
|
||||
! newtnt control flag for permanent copy of newton.
|
||||
! newton iteration type. input data.
|
||||
! newton : = 1 full newton raphson
|
||||
! 2 modified newton raphson
|
||||
! 3 newton raphson with strain correct.
|
||||
! 4 direct substitution
|
||||
! 5 direct substitution followed by n.r.
|
||||
! 6 direct substitution with line search
|
||||
! 7 full newton raphson with secant initial stress
|
||||
! 8 secant method
|
||||
! 9 full newton raphson with line search
|
||||
! noshr control flag for calculation interlaminar shears for
|
||||
! elements 22,45, and 75. input data.
|
||||
!ees
|
||||
!
|
||||
! jactch = 1 or 2 if elements are activated or deactivated
|
||||
! = 3 if elements are adaptively remeshed or rezoned
|
||||
! = 0 normally / reset to 0 when assembly is done
|
||||
! ifricsh = 0 call to fricsh in otest not needed
|
||||
! = 1 call to fricsh (nodal friction) in otest needed
|
||||
! iremkin = 0 remove deactivated kinematic boundary conditions
|
||||
! immediately - only in new input format (this is default)
|
||||
! = 1 remove deactivated kinematic boundary conditions
|
||||
! gradually - only in new input format
|
||||
! iremfor = 0 remove force boundary conditions immediately -
|
||||
! only in new input format (this is default)
|
||||
! = 1 remove force boundary conditions gradually -
|
||||
! only in new input format (this is default)
|
||||
! ishearp set to 1 if shear panel elements are present in the model
|
||||
!
|
||||
! jspf = 0 not in spf loadcase
|
||||
! > 0 in spf loadcase (jspf=1 during first increment)
|
||||
! machining = 1 if the metal cutting feature is used, for memory allocation purpose
|
||||
! = 0 (default) if no metal cutting feature required
|
||||
!
|
||||
! jlshell = 1 if there is a shell element in the mesh
|
||||
! icompsol = 1 if there is a composite solid element in the mesh
|
||||
! iupblgfo = 1 if follower force for point loads
|
||||
! jcondir = 1 if contact priority option is used
|
||||
! nstcrp = 0 (default) steady state creep flag (undocumented feature.
|
||||
! if not 0, turns off special ncycle = 0 code in radial.f)
|
||||
! nactive = number of active passes, if =1 then it's not a coupled analysis
|
||||
! ipassref = reference ipass, if not in a multiphysics pass ipass=ipassref
|
||||
! icheckmpc = value of mpc-check parameter option
|
||||
! noline = set to 1 in osolty if no line seacrh should be done in ogetst
|
||||
! icuring = set to 1 if the curing is included for the heat transfer analysis.
|
||||
! ishrink = set to 1 if shrinkage strain is included for mechancial analysis.
|
||||
! ioffsflg = 1 for small displacement beam/shell offsets
|
||||
! = 2 for large displacement beam/shell offsets
|
||||
! isetoff = 0 - do not apply beam/shell offsets
|
||||
! = 1 - apply beam/shell offsets
|
||||
! ioffsetm = min. value of offset flag
|
||||
! iharmt = 1 global flag if a coupled analysis contains an harmonic pass
|
||||
! inc_incdat = flag to record increment number of a new loadcase in incdat.f
|
||||
! iautspc = flag for AutoSPC option
|
||||
! ibrake = brake squeal in this increment
|
||||
! icbush = set to 1 if cbush elements present in model
|
||||
! istream_input = set to 1 for streaming input calling Marc as library
|
||||
! iprsinp = set to 1 if pressure input, introduced so other variables
|
||||
! such as h could be a function of pressure
|
||||
! ivlsinp = set to 1 if velocity input, introduced so other variables
|
||||
! such as h could be a function of velocity
|
||||
! ipin_m = # of beam element with PIN flag
|
||||
! jgnstr_glb = global control over pre or fast integrated composite shells
|
||||
! imarc_return = Marc return flag for streaming input control
|
||||
! iqvcimp = if non-zero, then the number of QVECT boundary conditions
|
||||
! nqvceid = number of QVECT boundary conditions, where emisivity/absorbtion id entered
|
||||
! istpnx = 1 if to stop at end of increment
|
||||
! imicro1 = 1 if micro1 interface is used
|
||||
! iaxisymm = set to 1 if axisymmetric analysis
|
||||
! jbreakglue = set to 1 if breaking glued option is used
|
||||
! iglstif = 1 if ddm and global stiffness matrix formed (sgi solver 6 or solver9)
|
||||
! jfastasm = 1 do fast assembly using SuperForm code
|
||||
! iwear = set to 1 if wear model, set to 2 if wear model and coordinates updated
|
||||
! iwearcf = set to 1 to store nodal coefficient of friction for wear calculation
|
||||
! imixmeth = set=1 then use nonlinear mixture material - allocate memory
|
||||
! ielcmadyn = flag for magnetodynamics
|
||||
! 0 - electromagnetics using newmark beta
|
||||
! 1 - transient magnetics using backward euler
|
||||
! idinout = flag to control if inside out elements should be deactivated
|
||||
! igena_meth = 0 - generalized alpha parameters depend on whether or not contact
|
||||
! is flagged (dynamic,7)
|
||||
! 10 - generalized alpha parameters are optimized for a contact
|
||||
! analysis (dynamic,8)
|
||||
! 11 - generalized alpha parameters are optimized for an analysis
|
||||
! without contact (dynamic,8)
|
||||
! magf_meth = - Method to compute force in magnetostatic - structural
|
||||
! = 1 - Virtual work method based on finite difference for the force computation
|
||||
! = 2 - Maxwell stress tensor
|
||||
! = 3 - Virtual work method based on local derivative for the force computation
|
||||
! non_assumed = 1 no assumed strain formulation (forced)
|
||||
! iredoboudry set to 1 if contact boundary needs to be recalculated
|
||||
! ioffsz0 = 1 if composite are used with reference position.ne.0
|
||||
! icomplt = 1 global flag if a coupled analysis contains an complex pass
|
||||
! mesh_dual = 1 two independent meshes are used in magnetodynamic/thermal/structural
|
||||
! one for magnetodynamic and the other for the remaining passes
|
||||
! iactrp = 1 in an analysis with global remeshing, include inactive
|
||||
! rigid bodies on post file
|
||||
! mgnewton = 1 Use full Newton Raphson iteration for magnetostatic pass
|
||||
!
|
||||
! iusedens > 0 if mass density is used in the analysis (dynamics, mass dependent loading)
|
||||
! igsigd0 = 1 set varselem(igsigd) to zero in next oasemb
|
||||
! iaem = 1 if marc is called from aem (0 - off - default)
|
||||
! icosim = 1 if marc is used in co-simulation analysis with ADAMS using the CosimEngine
|
||||
! = 2 if marc is used in co-simulation analysis with ADAMS using the ACSI interface
|
||||
! = 3 if marc is used in co-simulation analysis with scFLOW using the CosimEngine
|
||||
! = 4 if marc is used in co-simulation analysis with scFLOW and ADAMS using the CosimEngine
|
||||
! inodels = 1 nodal integration elements 239/240/241 present
|
||||
! nlharm = 0 harmonic subincrements are linear
|
||||
! = 1 harmonic subincrements are nonlinear
|
||||
! iampini = 0 amplitude of previous harmonic subinc is initial estimate (default)
|
||||
! = 1 zero amplitude is initial estimate
|
||||
! iphasetr = 1 phase transformation material model is used
|
||||
! iforminp flag indicating that contact is switched on via the CONTACT
|
||||
! option in the input file (as opposed to the case that contact
|
||||
! is switched on internally due to cyclic symmetry or model
|
||||
! section creation)
|
||||
! ispecerror = a+10*b (only for spectrum response analysis with missing mass option)
|
||||
! a=0 or a=1 (modal shape with non-zero shift)
|
||||
! b=0 or b=1 (recover with new assembly of stiffness matrix)
|
||||
! icsprg = set to 1 if spring elements present in model
|
||||
! imol Control flag for molecualr diffusion pass
|
||||
! imolt Permanent control flag for molecualr diffusion pass
|
||||
! Note in coupled analysis imolt will remain as one,
|
||||
! but imol will be zero in stress pass or thermal pass.
|
||||
! idatafit = run Marc to fit parameters
|
||||
! iharmpar = 1 if harmonic parameter option is used
|
||||
! inclcase load case increment use for cyclic plasticity data fitting
|
||||
! imultifreq flag to indicate how many harmonic magnetodynamic passes are computed in coupled
|
||||
! magnetodynamic/thermal(/structural) analyses.
|
||||
! 0 or 1 one pass 2 two passes 3 or more is not supported
|
||||
! init_elas use elastic stress-strain law as the material tangent for
|
||||
! the first cycle of an increment
|
||||
! ifatig packed integer telling which fatigue mode is active
|
||||
! 1 = elastomer
|
||||
! 10 = stress-life
|
||||
! 100 = strain-life
|
||||
! = 2 strain-life fatigue
|
||||
! iftgmat = 0 no fatigue material properties in the dat file
|
||||
! = 1 fatigue material properties in the dat file
|
||||
! nchybrid cycle count used for hybrid contact; meant to force an extra iteration
|
||||
! if the overlap for a node in hybrid contact is too large
|
||||
! ibuckle buckle parameter option is active
|
||||
! iexpande set to 1 if expanded elements (248, 249, 250 or 251) are
|
||||
! present, 0 otherwise
|
||||
! matfor flag for material forces computation
|
||||
! 0: Eshleby stress and material force vector not requested
|
||||
! 1: output Eshelby stress tensor, but no material force vector
|
||||
! 2: output material force vector, but no Eshelby stress tensor
|
||||
! 3: output Eshelby stress tensor and material force vector
|
||||
!
|
||||
!***********************************************************************
|
||||
!$omp threadprivate(/marc_concom/)
|
||||
!!
|
||||
|
|
@ -0,0 +1,73 @@
|
|||
! common block definition file taken from respective MSC.Marc release and reformated to free format
|
||||
!***********************************************************************
|
||||
!
|
||||
! File: creeps.cmn
|
||||
!
|
||||
! MSC.Marc include file
|
||||
!
|
||||
real(pReal) cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b
|
||||
integer icfte,icfst,icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,&
|
||||
icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
|
||||
real(pReal) time_beg_lcase,time_beg_inc,fractol,time_beg_pst
|
||||
real(pReal) fraction_donn,timinc_ol2
|
||||
!
|
||||
integer num_creepsr,num_creepsi,num_creeps2r,ncrp_arry
|
||||
parameter(num_creepsr=7)
|
||||
parameter(num_creepsi=17)
|
||||
parameter(num_creeps2r=6)
|
||||
parameter(ncrp_arry=7)
|
||||
common/marc_creeps/cptim,timinc,timinc_p,timinc_s,timincm,timinc_a,timinc_b,icfte,icfst,&
|
||||
icfeq,icftm,icetem,mcreep,jcreep,icpa,icftmp,icfstr,icfqcp,icfcpm,icrppr,icrcha,icpb,iicpmt,iicpa
|
||||
common/marc_creeps2/time_beg_lcase,time_beg_inc,fractol,time_beg_pst,fraction_donn,timinc_ol2
|
||||
!
|
||||
! cptim Total time at begining of increment.
|
||||
! timinc Incremental time for this step.
|
||||
! icfte Local copy number of slopes of creep strain rate function
|
||||
! versus temperature. Is -1 if exponent law used.
|
||||
! icfst Local copy number of slopes of creep strain rate function
|
||||
! versus equivalent stress. Is -1 if exponent law used.
|
||||
! icfeq Local copy number of slopes of creep strain rate function
|
||||
! versus equivalent strain. Is -1 if exponent law used.
|
||||
! icftm Local copy number of slopes of creep strain rate function
|
||||
! versus time. Is -1 if exponent law used.
|
||||
! icetem Element number that needs to be checked for creep convergence
|
||||
! or, if negative, the number of elements that need to
|
||||
! be checked. In the latter case the elements to check
|
||||
! are stored in ielcp.
|
||||
! mcreep Maximum nuber of iterations for explicit creep.
|
||||
! jcreep Counter of number of iterations for explicit creep
|
||||
! procedure. jcreep must be .le. mcreep
|
||||
! icpa(1-6) Pointer to constants in creep strain rate expression.
|
||||
! icftmp Pointer to temperature dependent creep strain rate data.
|
||||
! icfstr Pointer to equivalent stress dependent creep strain rate data.
|
||||
! icfqcp Pointer to equivalent creep strain dependent creep strain
|
||||
! rate data.
|
||||
! icfcpm Pointer to equivalent creep strain rate dependent
|
||||
! creep strain rate data.
|
||||
! icrppr Permanent copy of icreep
|
||||
! icrcha Control flag for creep convergence checking , if set to
|
||||
! 1 then testing on absolute change in stress and creep
|
||||
! strain, not relative testing. Input data.
|
||||
! icpb(1-4) Pointer to storage of material id cross reference numbers.
|
||||
! iicpmt creep law type ID
|
||||
! =1 - power law
|
||||
! =2 - solder
|
||||
! =3 - steady-creep
|
||||
! =4 - hyperbolic steady-creep
|
||||
! iicpa Pointer to table IDs for constants in creep strain rate
|
||||
! expression
|
||||
!
|
||||
!
|
||||
! time_beg_lcase time at the beginning of the current load case
|
||||
! time_beg_inc time at the beginning of the current increment
|
||||
! fractol fraction of loadcase or increment time when we
|
||||
! consider it to be finished
|
||||
! time_beg_pst time corresponding to first increment to be
|
||||
! read in from thermal post file for auto step
|
||||
!
|
||||
! timinc_old Time step of the previous increment
|
||||
!
|
||||
!***********************************************************************
|
||||
!!$omp threadprivate(/marc_creeps/)
|
||||
!!$omp threadprivate(/marc_creeps2/)
|
||||
!!
|
||||
|
|
@ -16,7 +16,7 @@ module materialpoint_Marc
|
|||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use lattice
|
||||
use crystal
|
||||
use material
|
||||
use phase
|
||||
use homogenization
|
||||
|
|
@ -75,7 +75,7 @@ subroutine materialpoint_initAll()
|
|||
call rotations_init()
|
||||
call polynomials_init()
|
||||
call tables_init()
|
||||
call lattice_init()
|
||||
call crystal_init()
|
||||
call discretization_Marc_init()
|
||||
call material_init(.false.)
|
||||
call phase_init()
|
||||
|
|
|
|||
|
|
@ -162,7 +162,7 @@ end function parse_flow
|
|||
!> @brief Find location of chunk end: ',' '}', or ']'.
|
||||
!> @details leaves nested lists ( '[...]' and dicts '{...}') intact
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
integer function find_end(str,e_char)
|
||||
integer(pI64) function find_end(str,e_char)
|
||||
|
||||
character(len=*), intent(in) :: str !< chunk of YAML flow string
|
||||
character, intent(in) :: e_char !< end of list/dict ( '}' or ']')
|
||||
|
|
|
|||
|
|
@ -1166,7 +1166,10 @@ function tDict_get_as1dReal(self,k,defaultVal,requiredSize) result(nodeAs1dReal)
|
|||
end if
|
||||
|
||||
if (present(requiredSize)) then
|
||||
if (requiredSize /= size(nodeAs1dReal)) call IO_error(146,ext_msg=k)
|
||||
if (requiredSize /= size(nodeAs1dReal)) &
|
||||
call IO_error(146,ext_msg=k, &
|
||||
label1='actual',ID1=size(nodeAs1dReal), &
|
||||
label2='required',ID2=requiredSize)
|
||||
end if
|
||||
|
||||
end function tDict_get_as1dReal
|
||||
|
|
@ -1251,7 +1254,10 @@ function tDict_get_as1dInt(self,k,defaultVal,requiredSize) result(nodeAs1dInt)
|
|||
end if
|
||||
|
||||
if (present(requiredSize)) then
|
||||
if (requiredSize /= size(nodeAs1dInt)) call IO_error(146,ext_msg=k)
|
||||
if (requiredSize /= size(nodeAs1dInt)) &
|
||||
call IO_error(146,ext_msg=k, &
|
||||
label1='actual',ID1=size(nodeAs1dInt), &
|
||||
label2='required',ID2=requiredSize)
|
||||
end if
|
||||
|
||||
end function tDict_get_as1dInt
|
||||
|
|
|
|||
|
|
@ -34,8 +34,23 @@ subroutine config_init()
|
|||
|
||||
print'(/,1x,a)', '<<<+- config init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
call parse_material()
|
||||
call parse_numerics()
|
||||
#if defined(MESH) || defined(GRID)
|
||||
config_material => parse(CLI_materialFile,'material configuration')
|
||||
#else
|
||||
config_material => parse('material.yaml','material configuration')
|
||||
#endif
|
||||
|
||||
config_numerics => emptyDict
|
||||
#if defined(MESH) || defined(GRID)
|
||||
if (allocated(CLI_numericsFile)) &
|
||||
config_numerics => parse(CLI_numericsFile,'numerics configuration')
|
||||
#else
|
||||
MSCMarc: block
|
||||
logical :: exists
|
||||
inquire(file='numerics.yaml',exist=exists)
|
||||
if (exists) config_numerics => parse('numerics.yaml','numerics configuration')
|
||||
end block MSCMarc
|
||||
#endif
|
||||
|
||||
end subroutine config_init
|
||||
|
||||
|
|
@ -68,11 +83,10 @@ end subroutine config_numerics_deallocate
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
function config_listReferences(config,indent) result(references)
|
||||
|
||||
type(tDict) :: config
|
||||
integer, optional :: indent
|
||||
type(tDict), intent(in) :: config
|
||||
integer, intent(in), optional :: indent
|
||||
character(len=:), allocatable :: references
|
||||
|
||||
|
||||
type(tList), pointer :: ref
|
||||
character(len=:), allocatable :: filler
|
||||
integer :: r
|
||||
|
|
@ -93,63 +107,27 @@ end function config_listReferences
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Read material.yaml.
|
||||
!> @brief Read configuration, spread over all processes, and add to DADF5.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine parse_material()
|
||||
function parse(fname,description)
|
||||
|
||||
logical :: fileExists
|
||||
character(len=:), allocatable :: &
|
||||
fileContent, fname
|
||||
character(len=*), intent(in) :: fname, description
|
||||
type(tDict), pointer :: parse
|
||||
|
||||
if (worldrank == 0) then
|
||||
print'(/,1x,a)', 'reading material configuration'; flush(IO_STDOUT)
|
||||
#if defined(MESH) || defined(GRID)
|
||||
fname = CLI_materialFile
|
||||
#else
|
||||
fname = 'material.yaml'
|
||||
#endif
|
||||
fileContent = IO_read(fname)
|
||||
if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
|
||||
call result_openJobFile(parallel=.false.)
|
||||
call result_writeDataset_str(fileContent,'setup',fname,'material configuration')
|
||||
call result_closeJobFile()
|
||||
end if
|
||||
call parallelization_bcast_str(fileContent)
|
||||
|
||||
config_material => YAML_parse_str_asDict(fileContent)
|
||||
|
||||
end subroutine parse_material
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Read numerics.yaml.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine parse_numerics()
|
||||
|
||||
logical :: fileExists
|
||||
character(len=:), allocatable :: fileContent
|
||||
|
||||
|
||||
config_numerics => emptyDict
|
||||
|
||||
inquire(file='numerics.yaml', exist=fileExists)
|
||||
if (fileExists) then
|
||||
|
||||
if (worldrank == 0) then
|
||||
print'(1x,a)', 'reading numerics.yaml'; flush(IO_STDOUT)
|
||||
fileContent = IO_read('numerics.yaml')
|
||||
if (len(fileContent) > 0) then
|
||||
print'(/,1x,a)', 'reading '//description; flush(IO_STDOUT)
|
||||
fileContent = IO_read(fname)
|
||||
call result_openJobFile(parallel=.false.)
|
||||
call result_writeDataset_str(fileContent,'setup','numerics.yaml','numerics configuration')
|
||||
call result_addSetupFile(fileContent,fname,description)
|
||||
call result_closeJobFile()
|
||||
end if
|
||||
end if
|
||||
call parallelization_bcast_str(fileContent)
|
||||
|
||||
config_numerics => YAML_parse_str_asDict(fileContent)
|
||||
parse => YAML_parse_str_asDict(fileContent)
|
||||
|
||||
end if
|
||||
|
||||
end subroutine parse_numerics
|
||||
end function parse
|
||||
|
||||
end module config
|
||||
|
|
|
|||
|
|
@ -13,4 +13,11 @@ module constants
|
|||
K_B = 1.380649e-23_pREAL, & !< Boltzmann constant in J/Kelvin (https://doi.org/10.1351/goldbook)
|
||||
N_A = 6.02214076e23_pREAL !< Avogadro constant in 1/mol (https://doi.org/10.1351/goldbook)
|
||||
|
||||
character, parameter :: &
|
||||
CR = achar(13), &
|
||||
LF = new_line('DAMASK')
|
||||
|
||||
character(len=*), parameter :: LOWER = 'abcdefghijklmnopqrstuvwxyz'
|
||||
character(len=len(LOWER)), parameter :: UPPER = 'ABCDEFGHIJKLMNOPQRSTUVWXYZ'
|
||||
|
||||
end module constants
|
||||
|
|
|
|||
|
|
@ -3,10 +3,10 @@
|
|||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief contains lattice definitions including Schmid matrices for slip, twin, trans,
|
||||
! and cleavage as well as interaction among the various systems
|
||||
!> @brief Contains crystal definitions including Schmid matrices for slip, twin, trans,
|
||||
! and cleavage as well as interaction among the various systems.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module lattice
|
||||
module crystal
|
||||
use prec
|
||||
use misc
|
||||
use IO
|
||||
|
|
@ -80,7 +80,7 @@ module lattice
|
|||
],pREAL),shape(CF_SYSTEMTWIN)) !< cF twin systems
|
||||
|
||||
integer, dimension(2,CF_NTWIN), parameter, public :: &
|
||||
lattice_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
crystal_CF_TWINNUCLEATIONSLIPPAIR = reshape( [&
|
||||
2,3, &
|
||||
1,3, &
|
||||
1,2, &
|
||||
|
|
@ -93,7 +93,7 @@ module lattice
|
|||
11,12, &
|
||||
10,12, &
|
||||
10,11 &
|
||||
],shape(lattice_CF_TWINNUCLEATIONSLIPPAIR))
|
||||
],shape(crystal_CF_TWINNUCLEATIONSLIPPAIR))
|
||||
|
||||
real(pREAL), dimension(3+3,CF_NCLEAVAGE), parameter :: &
|
||||
CF_SYSTEMCLEAVAGE = reshape(real([&
|
||||
|
|
@ -123,18 +123,21 @@ module lattice
|
|||
real(pREAL), dimension(3+3,CI_NSLIP), parameter :: &
|
||||
CI_SYSTEMSLIP = reshape(real([&
|
||||
! <111>{110} systems
|
||||
! Sign convention follows Table 1 of 10.1016/j.ijplas.2020.102733
|
||||
! to allow for universal calculation of non-glide plane normal n1 = Rot(-m,60°) @ n
|
||||
! The choice matters since Rot(-m,60°) @ n ≠ Rot(m,60°) @ -n ..!
|
||||
1,-1, 1, 0, 1, 1, &
|
||||
-1,-1, 1, 0, 1, 1, &
|
||||
1, 1, 1, 0,-1, 1, &
|
||||
-1,-1, 1, 0,-1,-1, &
|
||||
1, 1, 1, 0, 1,-1, &
|
||||
-1, 1, 1, 0,-1, 1, &
|
||||
-1, 1, 1, 1, 0, 1, &
|
||||
-1, 1, 1, -1, 0,-1, &
|
||||
-1,-1, 1, 1, 0, 1, &
|
||||
1, 1, 1, -1, 0, 1, &
|
||||
1,-1, 1, -1, 0, 1, &
|
||||
1,-1, 1, 1, 0,-1, &
|
||||
-1, 1, 1, 1, 1, 0, &
|
||||
-1, 1,-1, 1, 1, 0, &
|
||||
1, 1, 1, -1, 1, 0, &
|
||||
1, 1,-1, -1, 1, 0, &
|
||||
1,-1, 1, -1,-1, 0, &
|
||||
1, 1, 1, 1,-1, 0, &
|
||||
-1,-1, 1, -1, 1, 0, &
|
||||
! <111>{112} systems
|
||||
-1, 1, 1, 2, 1, 1, &
|
||||
1, 1, 1, -2, 1, 1, &
|
||||
|
|
@ -367,60 +370,60 @@ module lattice
|
|||
],pREAL),shape(TI_SYSTEMSLIP)) !< tI slip systems for c/a = 0.5456 (Sn), sorted by Bieler 2009 (https://doi.org/10.1007/s11664-009-0909-x)
|
||||
|
||||
|
||||
interface lattice_forestProjection_edge
|
||||
interface crystal_forestProjection_edge
|
||||
module procedure slipProjection_transverse
|
||||
end interface lattice_forestProjection_edge
|
||||
end interface crystal_forestProjection_edge
|
||||
|
||||
interface lattice_forestProjection_screw
|
||||
interface crystal_forestProjection_screw
|
||||
module procedure slipProjection_direction
|
||||
end interface lattice_forestProjection_screw
|
||||
end interface crystal_forestProjection_screw
|
||||
|
||||
public :: &
|
||||
lattice_init, &
|
||||
lattice_isotropic_nu, &
|
||||
lattice_isotropic_mu, &
|
||||
lattice_symmetrize_33, &
|
||||
lattice_symmetrize_C66, &
|
||||
lattice_SchmidMatrix_slip, &
|
||||
lattice_SchmidMatrix_twin, &
|
||||
lattice_SchmidMatrix_trans, &
|
||||
lattice_SchmidMatrix_cleavage, &
|
||||
lattice_nonSchmidMatrix, &
|
||||
lattice_interaction_SlipBySlip, &
|
||||
lattice_interaction_TwinByTwin, &
|
||||
lattice_interaction_TransByTrans, &
|
||||
lattice_interaction_SlipByTwin, &
|
||||
lattice_interaction_SlipByTrans, &
|
||||
lattice_interaction_TwinBySlip, &
|
||||
lattice_characteristicShear_Twin, &
|
||||
lattice_C66_twin, &
|
||||
lattice_C66_trans, &
|
||||
lattice_forestProjection_edge, &
|
||||
lattice_forestProjection_screw, &
|
||||
lattice_slip_normal, &
|
||||
lattice_slip_direction, &
|
||||
lattice_slip_transverse, &
|
||||
lattice_labels_slip, &
|
||||
lattice_labels_twin
|
||||
crystal_init, &
|
||||
crystal_selfTest, &
|
||||
crystal_isotropic_nu, &
|
||||
crystal_isotropic_mu, &
|
||||
crystal_symmetrize_33, &
|
||||
crystal_symmetrize_C66, &
|
||||
crystal_SchmidMatrix_slip, &
|
||||
crystal_SchmidMatrix_twin, &
|
||||
crystal_SchmidMatrix_trans, &
|
||||
crystal_SchmidMatrix_cleavage, &
|
||||
crystal_interaction_SlipBySlip, &
|
||||
crystal_interaction_TwinByTwin, &
|
||||
crystal_interaction_TransByTrans, &
|
||||
crystal_interaction_SlipByTwin, &
|
||||
crystal_interaction_SlipByTrans, &
|
||||
crystal_interaction_TwinBySlip, &
|
||||
crystal_characteristicShear_Twin, &
|
||||
crystal_C66_twin, &
|
||||
crystal_C66_trans, &
|
||||
crystal_forestProjection_edge, &
|
||||
crystal_forestProjection_screw, &
|
||||
crystal_slip_normal, &
|
||||
crystal_slip_direction, &
|
||||
crystal_slip_transverse, &
|
||||
crystal_labels_slip, &
|
||||
crystal_labels_twin
|
||||
|
||||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Run self test.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine lattice_init()
|
||||
subroutine crystal_init()
|
||||
|
||||
print'(/,1x,a)', '<<<+- lattice init -+>>>'; flush(IO_STDOUT)
|
||||
print'(/,1x,a)', '<<<+- crystal init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
call selfTest()
|
||||
call crystal_selfTest()
|
||||
|
||||
end subroutine lattice_init
|
||||
end subroutine crystal_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Characteristic shear for twinning
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear)
|
||||
function crystal_characteristicShear_Twin(Ntwin,lattice,CoverA) result(characteristicShear)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -470,7 +473,7 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
characteristicShear(a) = 0.5_pREAL*sqrt(2.0_pREAL)
|
||||
case('hP')
|
||||
if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
|
||||
call IO_error(131,ext_msg='lattice_characteristicShear_Twin')
|
||||
call IO_error(131,ext_msg='crystal_characteristicShear_Twin')
|
||||
p = sum(HP_NTWINSYSTEM(1:f-1))+s
|
||||
select case(HP_SHEARTWIN(p)) ! from Christian & Mahajan 1995 p.29
|
||||
case (1) ! <-10.1>{10.2}
|
||||
|
|
@ -483,24 +486,24 @@ function lattice_characteristicShear_Twin(Ntwin,lattice,CoverA) result(character
|
|||
characteristicShear(a) = 2.0_pREAL*(cOverA**2-2.0_pREAL)/3.0_pREAL/cOverA
|
||||
end select
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_characteristicShear_Twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_characteristicShear_Twin: '//trim(lattice))
|
||||
end select
|
||||
end do mySystems
|
||||
end do myFamilies
|
||||
|
||||
end function lattice_characteristicShear_Twin
|
||||
end function crystal_characteristicShear_Twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Rotated elasticity matrices for twinning in 6x6-matrix notation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
|
||||
function crystal_C66_twin(Ntwin,C66,lattice,CoverA)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), dimension(6,6), intent(in) :: C66 !< unrotated parent stiffness matrix
|
||||
real(pREAL), intent(in) :: cOverA !< c/a ratio
|
||||
real(pREAL), dimension(6,6,sum(Ntwin)) :: lattice_C66_twin
|
||||
real(pREAL), dimension(6,6,sum(Ntwin)) :: crystal_C66_twin
|
||||
|
||||
real(pREAL), dimension(3,3,sum(Ntwin)):: coordinateSystem
|
||||
type(tRotation) :: R
|
||||
|
|
@ -518,28 +521,28 @@ function lattice_C66_twin(Ntwin,C66,lattice,CoverA)
|
|||
coordinateSystem = buildCoordinateSystem(Ntwin,HP_NSLIPSYSTEM,HP_SYSTEMTWIN,&
|
||||
lattice,cOverA)
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_C66_twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_C66_twin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
do i = 1, sum(Ntwin)
|
||||
call R%fromAxisAngle([coordinateSystem(1:3,2,i),PI],P=1) ! ToDo: Why always 180 deg?
|
||||
lattice_C66_twin(1:6,1:6,i) = R%rotStiffness(C66)
|
||||
crystal_C66_twin(1:6,1:6,i) = R%rotStiffness(C66)
|
||||
end do
|
||||
|
||||
end function lattice_C66_twin
|
||||
end function crystal_C66_twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Rotated elasticity matrices for transformation in 6x6-matrix notation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
||||
function crystal_C66_trans(Ntrans,C_parent66,crystal_target, &
|
||||
cOverA_trans,a_cF,a_cI)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
|
||||
character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), dimension(6,6), intent(in) :: C_parent66
|
||||
real(pREAL), optional, intent(in) :: cOverA_trans, a_cF, a_cI
|
||||
real(pREAL), dimension(6,6,sum(Ntrans)) :: lattice_C66_trans
|
||||
real(pREAL), dimension(6,6,sum(Ntrans)) :: crystal_C66_trans
|
||||
|
||||
real(pREAL), dimension(6,6) :: C_bar66, C_target_unrotated66
|
||||
real(pREAL), dimension(3,3,sum(Ntrans)) :: Q,S
|
||||
|
|
@ -548,11 +551,11 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! elasticity matrix of the target phase in cube orientation
|
||||
if (lattice_target == 'hP' .and. present(cOverA_trans)) then
|
||||
if (crystal_target == 'hP' .and. present(cOverA_trans)) then
|
||||
! https://doi.org/10.1063/1.1663858 eq. (16), eq. (18), eq. (19)
|
||||
! https://doi.org/10.1016/j.actamat.2016.07.032 eq. (47), eq. (48)
|
||||
if (cOverA_trans < 1.0_pREAL .or. cOverA_trans > 2.0_pREAL) &
|
||||
call IO_error(131,ext_msg='lattice_C66_trans: '//trim(lattice_target))
|
||||
call IO_error(131,ext_msg='crystal_C66_trans: '//trim(crystal_target))
|
||||
C_bar66(1,1) = (C_parent66(1,1) + C_parent66(1,2) + 2.0_pREAL*C_parent66(4,4))/2.0_pREAL
|
||||
C_bar66(1,2) = (C_parent66(1,1) + 5.0_pREAL*C_parent66(1,2) - 2.0_pREAL*C_parent66(4,4))/6.0_pREAL
|
||||
C_bar66(3,3) = (C_parent66(1,1) + 2.0_pREAL*C_parent66(1,2) + 4.0_pREAL*C_parent66(4,4))/3.0_pREAL
|
||||
|
|
@ -566,13 +569,13 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
C_target_unrotated66(1,3) = C_bar66(1,3)
|
||||
C_target_unrotated66(3,3) = C_bar66(3,3)
|
||||
C_target_unrotated66(4,4) = C_bar66(4,4) - C_bar66(1,4)**2/(0.5_pREAL*(C_bar66(1,1) - C_bar66(1,2)))
|
||||
C_target_unrotated66 = lattice_symmetrize_C66(C_target_unrotated66,'hP')
|
||||
elseif (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
C_target_unrotated66 = crystal_symmetrize_C66(C_target_unrotated66,'hP')
|
||||
elseif (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) &
|
||||
call IO_error(134,ext_msg='lattice_C66_trans: '//trim(lattice_target))
|
||||
call IO_error(134,ext_msg='crystal_C66_trans: '//trim(crystal_target))
|
||||
C_target_unrotated66 = C_parent66
|
||||
else
|
||||
call IO_error(137,ext_msg='lattice_C66_trans : '//trim(lattice_target))
|
||||
call IO_error(137,ext_msg='crystal_C66_trans : '//trim(crystal_target))
|
||||
end if
|
||||
|
||||
do i = 1,6
|
||||
|
|
@ -584,58 +587,10 @@ function lattice_C66_trans(Ntrans,C_parent66,lattice_target, &
|
|||
|
||||
do i = 1,sum(Ntrans)
|
||||
call R%fromMatrix(Q(1:3,1:3,i))
|
||||
lattice_C66_trans(1:6,1:6,i) = R%rotStiffness(C_target_unrotated66)
|
||||
crystal_C66_trans(1:6,1:6,i) = R%rotStiffness(C_target_unrotated66)
|
||||
end do
|
||||
|
||||
end function lattice_C66_trans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Non-schmid projections for cI with up to 6 coefficients
|
||||
! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
|
||||
! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_nonSchmidMatrix(Nslip,nonSchmidCoefficients,sense) result(nonSchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
|
||||
integer, intent(in) :: sense !< sense (-1,+1)
|
||||
real(pREAL), dimension(1:3,1:3,sum(Nslip)) :: nonSchmidMatrix
|
||||
|
||||
real(pREAL), dimension(1:3,1:3,sum(Nslip)) :: coordinateSystem !< coordinate system of slip system
|
||||
real(pREAL), dimension(3) :: direction, normal, np
|
||||
type(tRotation) :: R
|
||||
integer :: i
|
||||
|
||||
|
||||
if (abs(sense) /= 1) error stop 'Sense in lattice_nonSchmidMatrix'
|
||||
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,CI_NSLIPSYSTEM,CI_SYSTEMSLIP,'cI',0.0_pREAL)
|
||||
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip))*real(sense,pREAL) ! convert unidirectional coordinate system
|
||||
nonSchmidMatrix = lattice_SchmidMatrix_slip(Nslip,'cI',0.0_pREAL) ! Schmid contribution
|
||||
|
||||
do i = 1,sum(Nslip)
|
||||
direction = coordinateSystem(1:3,1,i)
|
||||
normal = coordinateSystem(1:3,2,i)
|
||||
call R%fromAxisAngle([direction,60.0_pREAL],degrees=.true.,P=1)
|
||||
np = R%rotate(normal)
|
||||
|
||||
if (size(nonSchmidCoefficients)>0) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
|
||||
+ nonSchmidCoefficients(1) * math_outer(direction, np)
|
||||
if (size(nonSchmidCoefficients)>1) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
|
||||
+ nonSchmidCoefficients(2) * math_outer(math_cross(normal, direction), normal)
|
||||
if (size(nonSchmidCoefficients)>2) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
|
||||
+ nonSchmidCoefficients(3) * math_outer(math_cross(np, direction), np)
|
||||
if (size(nonSchmidCoefficients)>3) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
|
||||
+ nonSchmidCoefficients(4) * math_outer(normal, normal)
|
||||
if (size(nonSchmidCoefficients)>4) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
|
||||
+ nonSchmidCoefficients(5) * math_outer(math_cross(normal, direction), &
|
||||
math_cross(normal, direction))
|
||||
if (size(nonSchmidCoefficients)>5) nonSchmidMatrix(1:3,1:3,i) = nonSchmidMatrix(1:3,1:3,i) &
|
||||
+ nonSchmidCoefficients(6) * math_outer(direction, direction)
|
||||
end do
|
||||
|
||||
end function lattice_nonSchmidMatrix
|
||||
end function crystal_C66_trans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -644,7 +599,7 @@ end function lattice_nonSchmidMatrix
|
|||
!> @details https://doi.org/10.1016/j.actamat.2016.12.040 (cF: Tab S4-1, cI: Tab S5-1)
|
||||
!> @details https://doi.org/10.1016/j.ijplas.2014.06.010 (hP: Tab 3b)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: interactionValues !< values for slip-slip interaction
|
||||
|
|
@ -950,19 +905,19 @@ function lattice_interaction_SlipBySlip(Nslip,interactionValues,lattice) result(
|
|||
interactionTypes = TI_INTERACTIONSLIPSLIP
|
||||
NslipMax = TI_NSLIPSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipBySlip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_SlipBySlip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Nslip,Nslip,NslipMax,NslipMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_SlipBySlip
|
||||
end function crystal_interaction_SlipBySlip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Twin-twin interaction matrix
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: interactionValues !< values for twin-twin interaction
|
||||
|
|
@ -1049,19 +1004,19 @@ function lattice_interaction_TwinByTwin(Ntwin,interactionValues,lattice) result(
|
|||
interactionTypes = HP_INTERACTIONTWINTWIN
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_TwinByTwin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_TwinByTwin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Ntwin,Ntwin,NtwinMax,NtwinMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_TwinByTwin
|
||||
end function crystal_interaction_TwinByTwin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Trans-trans interaction matrix
|
||||
!> details only active trans systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_TransByTrans(Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active trans systems per family
|
||||
real(pREAL), dimension(:), intent(in) :: interactionValues !< values for trans-trans interaction
|
||||
|
|
@ -1091,19 +1046,19 @@ function lattice_interaction_TransByTrans(Ntrans,interactionValues,lattice) resu
|
|||
interactionTypes = CF_INTERACTIONTRANSTRANS
|
||||
NtransMax = CF_NTRANSSYSTEM
|
||||
else
|
||||
call IO_error(137,ext_msg='lattice_interaction_TransByTrans: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_TransByTrans: '//trim(lattice))
|
||||
end if
|
||||
|
||||
interactionMatrix = buildInteraction(Ntrans,Ntrans,NtransMax,NtransMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_TransByTrans
|
||||
end function crystal_interaction_TransByTrans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip-twin interaction matrix
|
||||
!> details only active slip and twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
|
||||
Ntwin !< number of active twin systems per family
|
||||
|
|
@ -1251,19 +1206,19 @@ function lattice_interaction_SlipByTwin(Nslip,Ntwin,interactionValues,lattice) r
|
|||
NslipMax = HP_NSLIPSYSTEM
|
||||
NtwinMax = HP_NTWINSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipByTwin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_SlipByTwin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Nslip,Ntwin,NslipMax,NtwinMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_SlipByTwin
|
||||
end function crystal_interaction_SlipByTwin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip-trans interaction matrix
|
||||
!> details only active slip and trans systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip, & !< number of active slip systems per family
|
||||
Ntrans !< number of active trans systems per family
|
||||
|
|
@ -1304,19 +1259,19 @@ function lattice_interaction_SlipByTrans(Nslip,Ntrans,interactionValues,lattice)
|
|||
NslipMax = CF_NSLIPSYSTEM
|
||||
NtransMax = CF_NTRANSSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_SlipByTrans: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_SlipByTrans: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Nslip,Ntrans,NslipMax,NtransMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_SlipByTrans
|
||||
end function crystal_interaction_SlipByTrans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Twin-slip interaction matrix
|
||||
!> details only active twin and slip systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
function crystal_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) result(interactionMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin, & !< number of active twin systems per family
|
||||
Nslip !< number of active slip systems per family
|
||||
|
|
@ -1380,28 +1335,37 @@ function lattice_interaction_TwinBySlip(Ntwin,Nslip,interactionValues,lattice) r
|
|||
NtwinMax = HP_NTWINSYSTEM
|
||||
NslipMax = HP_NSLIPSYSTEM
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_interaction_TwinBySlip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_interaction_TwinBySlip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
interactionMatrix = buildInteraction(Ntwin,Nslip,NtwinMax,NslipMax,interactionValues,interactionTypes)
|
||||
|
||||
end function lattice_interaction_TwinBySlip
|
||||
end function crystal_interaction_TwinBySlip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for slip
|
||||
!> details only active slip systems are considered
|
||||
! Non-schmid projections for cI with up to 6 coefficients
|
||||
! https://doi.org/10.1016/j.actamat.2012.03.053, eq. (17)
|
||||
! https://doi.org/10.1016/j.actamat.2008.07.037, table 1
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_slip(Nslip,lattice,cOverA,nonSchmidCoefficients,sense) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), intent(in) :: cOverA
|
||||
real(pREAL), dimension(:,:), optional, intent(in) :: nonSchmidCoefficients !< non-Schmid coefficients for projections
|
||||
integer, optional, intent(in) :: sense !< sense (-1,+1)
|
||||
real(pREAL), dimension(3,3,sum(Nslip)) :: SchmidMatrix
|
||||
|
||||
real(pREAL), dimension(3,3,sum(Nslip)) :: coordinateSystem
|
||||
real(pREAL), dimension(:,:), allocatable :: slipSystems
|
||||
integer, dimension(:), allocatable :: NslipMax
|
||||
integer, dimension(:), allocatable :: slipFamily
|
||||
real(pREAL), dimension(3) :: direction, normal, np
|
||||
real(pREAL), dimension(6) :: coeff !< local nonSchmid coefficient variable
|
||||
type(tRotation) :: R
|
||||
integer :: i
|
||||
|
||||
select case(lattice)
|
||||
|
|
@ -1419,7 +1383,7 @@ function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
|||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
allocate(NslipMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_slip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_SchmidMatrix_slip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
|
||||
|
|
@ -1427,22 +1391,51 @@ function lattice_SchmidMatrix_slip(Nslip,lattice,cOverA) result(SchmidMatrix)
|
|||
if (any(Nslip < 0)) &
|
||||
call IO_error(144,ext_msg='Nslip '//trim(lattice))
|
||||
|
||||
slipFamily = math_expand([(i, i=1,size(Nslip))],Nslip)
|
||||
coordinateSystem = buildCoordinateSystem(Nslip,NslipMax,slipSystems,lattice,cOverA)
|
||||
if (present(sense)) then
|
||||
if (abs(sense) /= 1) error stop 'neither +1 nor -1 sense in crystal_SchmidMatrix_slip'
|
||||
coordinateSystem(1:3,1,1:sum(Nslip)) = coordinateSystem(1:3,1,1:sum(Nslip)) * real(sense,pREAL)
|
||||
end if
|
||||
|
||||
do i = 1,sum(Nslip)
|
||||
SchmidMatrix(1:3,1:3,i) = math_outer(coordinateSystem(1:3,1,i),coordinateSystem(1:3,2,i))
|
||||
direction = coordinateSystem(1:3,1,i)
|
||||
normal = coordinateSystem(1:3,2,i)
|
||||
|
||||
SchmidMatrix(1:3,1:3,i) = math_outer(direction,normal)
|
||||
if (abs(math_trace33(SchmidMatrix(1:3,1:3,i))) > tol_math_check) &
|
||||
error stop 'dilatational Schmid matrix for slip'
|
||||
|
||||
if (present(nonSchmidCoefficients)) then
|
||||
select case(lattice)
|
||||
case('cI')
|
||||
coeff(:) = 0.0_pREAL
|
||||
select case(slipFamily(i))
|
||||
case(1)
|
||||
coeff(:size(nonSchmidCoefficients(1,:))) = nonSchmidCoefficients(1,:)
|
||||
call R%fromAxisAngle([direction,60.0_pREAL],degrees=.true.,P=1)
|
||||
np = R%rotate(normal)
|
||||
SchmidMatrix(1:3,1:3,i) = SchmidMatrix(1:3,1:3,i) &
|
||||
+ coeff(1) * math_outer(direction, np) &
|
||||
+ coeff(2) * math_outer(math_cross(normal, direction), normal) &
|
||||
+ coeff(3) * math_outer(math_cross(np, direction), np) &
|
||||
+ coeff(4) * math_outer(normal, normal) &
|
||||
+ coeff(5) * math_outer(math_cross(normal, direction), &
|
||||
math_cross(normal, direction)) &
|
||||
+ coeff(6) * math_outer(direction, direction)
|
||||
end select
|
||||
end select
|
||||
end if
|
||||
end do
|
||||
|
||||
end function lattice_SchmidMatrix_slip
|
||||
end function crystal_SchmidMatrix_slip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for twinning
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1466,7 +1459,7 @@ function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
|||
twinSystems = HP_SYSTEMTWIN
|
||||
case default
|
||||
allocate(NtwinMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_SchmidMatrix_twin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
|
||||
|
|
@ -1482,43 +1475,43 @@ function lattice_SchmidMatrix_twin(Ntwin,lattice,cOverA) result(SchmidMatrix)
|
|||
error stop 'dilatational Schmid matrix for twin'
|
||||
end do
|
||||
|
||||
end function lattice_SchmidMatrix_twin
|
||||
end function crystal_SchmidMatrix_twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for transformation
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_trans(Ntrans,lattice_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_trans(Ntrans,crystal_target,cOverA,a_cF,a_cI) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntrans !< number of active twin systems per family
|
||||
character(len=*), intent(in) :: lattice_target !< Bravais lattice (Pearson symbol)
|
||||
character(len=*), intent(in) :: crystal_target !< Bravais lattice (Pearson symbol)
|
||||
real(pREAL), optional, intent(in) :: cOverA, a_cI, a_cF
|
||||
real(pREAL), dimension(3,3,sum(Ntrans)) :: SchmidMatrix
|
||||
|
||||
real(pREAL), dimension(3,3,sum(Ntrans)) :: devNull
|
||||
|
||||
|
||||
if (lattice_target == 'hP' .and. present(cOverA)) then
|
||||
if (crystal_target == 'hP' .and. present(cOverA)) then
|
||||
if (cOverA < 1.0_pREAL .or. cOverA > 2.0_pREAL) &
|
||||
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,cOverA=cOverA)
|
||||
else if (lattice_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
else if (crystal_target == 'cI' .and. present(a_cF) .and. present(a_cI)) then
|
||||
if (a_cI <= 0.0_pREAL .or. a_cF <= 0.0_pREAL) &
|
||||
call IO_error(134,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call IO_error(134,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
|
||||
call buildTransformationSystem(devNull,SchmidMatrix,Ntrans,a_cF=a_cF,a_cI=a_cI)
|
||||
else
|
||||
call IO_error(131,ext_msg='lattice_SchmidMatrix_trans: '//trim(lattice_target))
|
||||
call IO_error(131,ext_msg='crystal_SchmidMatrix_trans: '//trim(crystal_target))
|
||||
end if
|
||||
|
||||
end function lattice_SchmidMatrix_trans
|
||||
end function crystal_SchmidMatrix_trans
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Schmid matrix for cleavage
|
||||
!> details only active cleavage systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix)
|
||||
function crystal_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMatrix)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ncleavage !< number of active cleavage systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1539,7 +1532,7 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMa
|
|||
cleavageSystems = CI_SYSTEMCLEAVAGE
|
||||
case default
|
||||
allocate(NcleavageMax(0))
|
||||
call IO_error(137,ext_msg='lattice_SchmidMatrix_cleavage: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_SchmidMatrix_cleavage: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NcleavageMax(1:size(Ncleavage)) - Ncleavage < 0)) &
|
||||
|
|
@ -1555,13 +1548,13 @@ function lattice_SchmidMatrix_cleavage(Ncleavage,lattice,cOverA) result(SchmidMa
|
|||
SchmidMatrix(1:3,1:3,3,i) = math_outer(coordinateSystem(1:3,2,i),coordinateSystem(1:3,2,i))
|
||||
end do
|
||||
|
||||
end function lattice_SchmidMatrix_cleavage
|
||||
end function crystal_SchmidMatrix_cleavage
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Slip direction of slip systems (|| b)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_direction(Nslip,lattice,cOverA) result(d)
|
||||
function crystal_slip_direction(Nslip,lattice,cOverA) result(d)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1573,13 +1566,13 @@ function lattice_slip_direction(Nslip,lattice,cOverA) result(d)
|
|||
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
|
||||
d = coordinateSystem(1:3,1,1:sum(Nslip))
|
||||
|
||||
end function lattice_slip_direction
|
||||
end function crystal_slip_direction
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Normal direction of slip systems (|| n)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_normal(Nslip,lattice,cOverA) result(n)
|
||||
function crystal_slip_normal(Nslip,lattice,cOverA) result(n)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1591,13 +1584,13 @@ function lattice_slip_normal(Nslip,lattice,cOverA) result(n)
|
|||
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
|
||||
n = coordinateSystem(1:3,2,1:sum(Nslip))
|
||||
|
||||
end function lattice_slip_normal
|
||||
end function crystal_slip_normal
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Transverse direction of slip systems (|| t = b x n)
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_slip_transverse(Nslip,lattice,cOverA) result(t)
|
||||
function crystal_slip_transverse(Nslip,lattice,cOverA) result(t)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1609,14 +1602,14 @@ function lattice_slip_transverse(Nslip,lattice,cOverA) result(t)
|
|||
coordinateSystem = coordinateSystem_slip(Nslip,lattice,cOverA)
|
||||
t = coordinateSystem(1:3,3,1:sum(Nslip))
|
||||
|
||||
end function lattice_slip_transverse
|
||||
end function crystal_slip_transverse
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Labels of slip systems
|
||||
!> details only active slip systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_labels_slip(Nslip,lattice) result(labels)
|
||||
function crystal_labels_slip(Nslip,lattice) result(labels)
|
||||
|
||||
integer, dimension(:), intent(in) :: Nslip !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1640,7 +1633,7 @@ function lattice_labels_slip(Nslip,lattice) result(labels)
|
|||
NslipMax = TI_NSLIPSYSTEM
|
||||
slipSystems = TI_SYSTEMSLIP
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_labels_slip: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_labels_slip: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NslipMax(1:size(Nslip)) - Nslip < 0)) &
|
||||
|
|
@ -1650,13 +1643,13 @@ function lattice_labels_slip(Nslip,lattice) result(labels)
|
|||
|
||||
labels = getLabels(Nslip,NslipMax,slipSystems)
|
||||
|
||||
end function lattice_labels_slip
|
||||
end function crystal_labels_slip
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Return 3x3 tensor with symmetry according to given Bravais lattice
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_symmetrize_33(T,lattice) result(T_sym)
|
||||
pure function crystal_symmetrize_33(T,lattice) result(T_sym)
|
||||
|
||||
real(pREAL), dimension(3,3) :: T_sym
|
||||
|
||||
|
|
@ -1677,14 +1670,14 @@ pure function lattice_symmetrize_33(T,lattice) result(T_sym)
|
|||
T_sym(3,3) = T(3,3)
|
||||
end select
|
||||
|
||||
end function lattice_symmetrize_33
|
||||
end function crystal_symmetrize_33
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Return stiffness matrix in 6x6 notation with symmetry according to given Bravais lattice
|
||||
!> @details J. A. Rayne and B. S. Chandrasekhar Phys. Rev. 120, 1658 Erratum Phys. Rev. 122, 1962
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_symmetrize_C66(C66,lattice) result(C66_sym)
|
||||
pure function crystal_symmetrize_C66(C66,lattice) result(C66_sym)
|
||||
|
||||
real(pREAL), dimension(6,6) :: C66_sym
|
||||
|
||||
|
|
@ -1723,14 +1716,14 @@ pure function lattice_symmetrize_C66(C66,lattice) result(C66_sym)
|
|||
end do
|
||||
end do
|
||||
|
||||
end function lattice_symmetrize_C66
|
||||
end function crystal_symmetrize_C66
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Labels for twin systems
|
||||
!> details only active twin systems are considered
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function lattice_labels_twin(Ntwin,lattice) result(labels)
|
||||
function crystal_labels_twin(Ntwin,lattice) result(labels)
|
||||
|
||||
integer, dimension(:), intent(in) :: Ntwin !< number of active slip systems per family
|
||||
character(len=*), intent(in) :: lattice !< Bravais lattice (Pearson symbol)
|
||||
|
|
@ -1751,7 +1744,7 @@ function lattice_labels_twin(Ntwin,lattice) result(labels)
|
|||
NtwinMax = HP_NTWINSYSTEM
|
||||
twinSystems = HP_SYSTEMTWIN
|
||||
case default
|
||||
call IO_error(137,ext_msg='lattice_labels_twin: '//trim(lattice))
|
||||
call IO_error(137,ext_msg='crystal_labels_twin: '//trim(lattice))
|
||||
end select
|
||||
|
||||
if (any(NtwinMax(1:size(Ntwin)) - Ntwin < 0)) &
|
||||
|
|
@ -1761,7 +1754,7 @@ function lattice_labels_twin(Ntwin,lattice) result(labels)
|
|||
|
||||
labels = getLabels(Ntwin,NtwinMax,twinSystems)
|
||||
|
||||
end function lattice_labels_twin
|
||||
end function crystal_labels_twin
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -1778,8 +1771,8 @@ function slipProjection_transverse(Nslip,lattice,cOverA) result(projection)
|
|||
real(pREAL), dimension(3,sum(Nslip)) :: n, t
|
||||
integer :: i, j
|
||||
|
||||
n = lattice_slip_normal (Nslip,lattice,cOverA)
|
||||
t = lattice_slip_transverse(Nslip,lattice,cOverA)
|
||||
n = crystal_slip_normal (Nslip,lattice,cOverA)
|
||||
t = crystal_slip_transverse(Nslip,lattice,cOverA)
|
||||
|
||||
do i=1, sum(Nslip); do j=1, sum(Nslip)
|
||||
projection(i,j) = abs(math_inner(n(:,i),t(:,j)))
|
||||
|
|
@ -1802,8 +1795,8 @@ function slipProjection_direction(Nslip,lattice,cOverA) result(projection)
|
|||
real(pREAL), dimension(3,sum(Nslip)) :: n, d
|
||||
integer :: i, j
|
||||
|
||||
n = lattice_slip_normal (Nslip,lattice,cOverA)
|
||||
d = lattice_slip_direction(Nslip,lattice,cOverA)
|
||||
n = crystal_slip_normal (Nslip,lattice,cOverA)
|
||||
d = crystal_slip_direction(Nslip,lattice,cOverA)
|
||||
|
||||
do i=1, sum(Nslip); do j=1, sum(Nslip)
|
||||
projection(i,j) = abs(math_inner(n(:,i),d(:,j)))
|
||||
|
|
@ -1901,7 +1894,7 @@ end function buildInteraction
|
|||
!> @brief Build a local coordinate system on slip, twin, trans, cleavage systems
|
||||
!> @details Order: Direction, plane (normal), and common perpendicular
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function buildCoordinateSystem(active,potential,system,lattice,cOverA)
|
||||
function buildCoordinateSystem(active,potential,system,lattice,cOverA) result(coordinateSystem)
|
||||
|
||||
integer, dimension(:), intent(in) :: &
|
||||
active, & !< # of active systems per family
|
||||
|
|
@ -1913,7 +1906,7 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
|
|||
real(pREAL), intent(in) :: &
|
||||
cOverA
|
||||
real(pREAL), dimension(3,3,sum(active)) :: &
|
||||
buildCoordinateSystem
|
||||
coordinateSystem
|
||||
|
||||
real(pREAL), dimension(3) :: &
|
||||
direction, normal
|
||||
|
|
@ -1936,10 +1929,14 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
|
|||
|
||||
select case(lattice)
|
||||
|
||||
case ('cF','cI','tI')
|
||||
case ('cF','cI')
|
||||
direction = system(1:3,p)
|
||||
normal = system(4:6,p)
|
||||
|
||||
case ('tI')
|
||||
direction = [ system(1,p), system(2,p), system(3,p)*cOverA ]
|
||||
normal = [ system(4,p), system(5,p), system(6,p)/cOverA ]
|
||||
|
||||
case ('hP')
|
||||
direction = [ system(1,p)*1.5_pREAL, &
|
||||
(system(1,p)+2.0_pREAL*system(2,p))*sqrt(0.75_pREAL), &
|
||||
|
|
@ -1953,9 +1950,9 @@ function buildCoordinateSystem(active,potential,system,lattice,cOverA)
|
|||
|
||||
end select
|
||||
|
||||
buildCoordinateSystem(1:3,1,a) = direction/norm2(direction)
|
||||
buildCoordinateSystem(1:3,2,a) = normal /norm2(normal)
|
||||
buildCoordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
|
||||
coordinateSystem(1:3,1,a) = direction/norm2(direction)
|
||||
coordinateSystem(1:3,2,a) = normal /norm2(normal)
|
||||
coordinateSystem(1:3,3,a) = math_cross(direction/norm2(direction),&
|
||||
normal /norm2(normal))
|
||||
|
||||
end do activeSystems
|
||||
|
|
@ -2150,7 +2147,7 @@ end function getlabels
|
|||
!> @brief Equivalent Poisson's ratio (ν)
|
||||
!> @details https://doi.org/10.1143/JPSJ.20.635
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_isotropic_nu(C,assumption,lattice) result(nu)
|
||||
pure function crystal_isotropic_nu(C,assumption,lattice) result(nu)
|
||||
|
||||
real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
|
||||
character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss')
|
||||
|
|
@ -2172,10 +2169,10 @@ pure function lattice_isotropic_nu(C,assumption,lattice) result(nu)
|
|||
error stop 'invalid assumption'
|
||||
end if
|
||||
|
||||
mu = lattice_isotropic_mu(C,assumption,lattice)
|
||||
mu = crystal_isotropic_mu(C,assumption,lattice)
|
||||
nu = (1.5_pREAL*K-mu)/(3.0_pREAL*K+mu)
|
||||
|
||||
end function lattice_isotropic_nu
|
||||
end function crystal_isotropic_nu
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -2183,7 +2180,7 @@ end function lattice_isotropic_nu
|
|||
!> @details https://doi.org/10.1143/JPSJ.20.635
|
||||
!> @details Nonlinear Mechanics of Crystals 10.1007/978-94-007-0350-6, pp 563
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function lattice_isotropic_mu(C,assumption,lattice) result(mu)
|
||||
pure function crystal_isotropic_mu(C,assumption,lattice) result(mu)
|
||||
|
||||
real(pREAL), dimension(6,6), intent(in) :: C !< Stiffness tensor (Voigt notation)
|
||||
character(len=*), intent(in) :: assumption !< Assumption (isostrain = 'Voigt', isostress = 'Reuss')
|
||||
|
|
@ -2220,13 +2217,13 @@ pure function lattice_isotropic_mu(C,assumption,lattice) result(mu)
|
|||
error stop 'invalid assumption'
|
||||
end if
|
||||
|
||||
end function lattice_isotropic_mu
|
||||
end function crystal_isotropic_mu
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some lattice functions.
|
||||
!> @brief Check correctness of some crystal functions.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest
|
||||
subroutine crystal_selfTest
|
||||
|
||||
real(pREAL), dimension(:,:,:), allocatable :: CoSy
|
||||
real(pREAL), dimension(:,:), allocatable :: system
|
||||
|
|
@ -2244,12 +2241,18 @@ subroutine selfTest
|
|||
CoSy = buildCoordinateSystem([1],[1],system,'cF',0.0_pREAL)
|
||||
if (any(dNeq(CoSy(1:3,1:3,1),math_I3))) error stop 'buildCoordinateSystem'
|
||||
|
||||
if (any(dNeq(buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'cI',0.0_pReal), &
|
||||
buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.0_pReal)))) &
|
||||
error stop 'cI/tI coordinate system'
|
||||
if (all(dEq( buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.1_pReal + r(1)*0.9_pReal), &
|
||||
buildCoordinateSystem(TI_NSLIPSYSTEM,TI_NSLIPSYSTEM,TI_SYSTEMSLIP,'tI',1.0_pReal)))) &
|
||||
error stop 'tI coordinate system'
|
||||
do i = 1, 10
|
||||
call random_number(C)
|
||||
C_cF = lattice_symmetrize_C66(C,'cI')
|
||||
C_cI = lattice_symmetrize_C66(C,'cF')
|
||||
C_hP = lattice_symmetrize_C66(C,'hP')
|
||||
C_tI = lattice_symmetrize_C66(C,'tI')
|
||||
C_cF = crystal_symmetrize_C66(C,'cI')
|
||||
C_cI = crystal_symmetrize_C66(C,'cF')
|
||||
C_hP = crystal_symmetrize_C66(C,'hP')
|
||||
C_tI = crystal_symmetrize_C66(C,'tI')
|
||||
|
||||
if (any(dNeq(C_cI,transpose(C_cF)))) error stop 'SymmetryC66/cI-cF'
|
||||
if (any(dNeq(C_cF,transpose(C_cI)))) error stop 'SymmetryC66/cF-cI'
|
||||
|
|
@ -2269,10 +2272,10 @@ subroutine selfTest
|
|||
if (any(dNeq(C(4,4),[C_tI(4,4),C_tI(5,5)]))) error stop 'SymmetryC_44-55/tI'
|
||||
|
||||
call random_number(T)
|
||||
T_cF = lattice_symmetrize_33(T,'cI')
|
||||
T_cI = lattice_symmetrize_33(T,'cF')
|
||||
T_hP = lattice_symmetrize_33(T,'hP')
|
||||
T_tI = lattice_symmetrize_33(T,'tI')
|
||||
T_cF = crystal_symmetrize_33(T,'cI')
|
||||
T_cI = crystal_symmetrize_33(T,'cF')
|
||||
T_hP = crystal_symmetrize_33(T,'hP')
|
||||
T_tI = crystal_symmetrize_33(T,'tI')
|
||||
|
||||
if (any(dNeq0(T_cF) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/c'
|
||||
if (any(dNeq0(T_hP) .and. math_I3<1.0_pREAL)) error stop 'Symmetry33/hP'
|
||||
|
|
@ -2291,48 +2294,48 @@ subroutine selfTest
|
|||
C(4,4) = 0.5_pREAL * (C(1,1) - C(1,2))
|
||||
C(6,6) = C(4,4)
|
||||
|
||||
C_cI = lattice_symmetrize_C66(C,'cI')
|
||||
if (dNeq(C_cI(4,4),lattice_isotropic_mu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/cI'
|
||||
if (dNeq(C_cI(4,4),lattice_isotropic_mu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/cI'
|
||||
C_cI = crystal_symmetrize_C66(C,'cI')
|
||||
if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/cI'
|
||||
if (dNeq(C_cI(4,4),crystal_isotropic_mu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/cI'
|
||||
|
||||
lambda = C_cI(1,2)
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_cI,'isostrain','cI')), &
|
||||
lattice_isotropic_nu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/cI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_cI,'isostress','cI')), &
|
||||
lattice_isotropic_nu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/cI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostrain','cI')), &
|
||||
crystal_isotropic_nu(C_cI,'isostrain','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/cI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_cI,'isostress','cI')), &
|
||||
crystal_isotropic_nu(C_cI,'isostress','cI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/cI'
|
||||
|
||||
|
||||
C_hP = lattice_symmetrize_C66(C,'hP')
|
||||
if (dNeq(C(4,4),lattice_isotropic_mu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/hP'
|
||||
if (dNeq(C(4,4),lattice_isotropic_mu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/hP'
|
||||
C_hP = crystal_symmetrize_C66(C,'hP')
|
||||
if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/hP'
|
||||
if (dNeq(C(4,4),crystal_isotropic_mu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/hP'
|
||||
|
||||
lambda = C_hP(1,2)
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_hP,'isostrain','hP')), &
|
||||
lattice_isotropic_nu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/hP'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_hP,'isostress','hP')), &
|
||||
lattice_isotropic_nu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/hP'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostrain','hP')), &
|
||||
crystal_isotropic_nu(C_hP,'isostrain','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/hP'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_hP,'isostress','hP')), &
|
||||
crystal_isotropic_nu(C_hP,'isostress','hP'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/hP'
|
||||
|
||||
C_tI = lattice_symmetrize_C66(C,'tI')
|
||||
if (dNeq(C(6,6),lattice_isotropic_mu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/tI'
|
||||
if (dNeq(C(6,6),lattice_isotropic_mu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/tI'
|
||||
C_tI = crystal_symmetrize_C66(C,'tI')
|
||||
if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostrain/tI'
|
||||
if (dNeq(C(6,6),crystal_isotropic_mu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_mu/isostress/tI'
|
||||
|
||||
lambda = C_tI(1,2)
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_tI,'isostrain','tI')), &
|
||||
lattice_isotropic_nu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/tI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+lattice_isotropic_mu(C_tI,'isostress','tI')), &
|
||||
lattice_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/tI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostrain','tI')), &
|
||||
crystal_isotropic_nu(C_tI,'isostrain','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostrain/tI'
|
||||
if (dNeq(lambda*0.5_pREAL/(lambda+crystal_isotropic_mu(C_tI,'isostress','tI')), &
|
||||
crystal_isotropic_nu(C_tI,'isostress','tI'),1.0e-12_pREAL)) error stop 'isotropic_nu/isostress/tI'
|
||||
|
||||
call random_number(C)
|
||||
C = lattice_symmetrize_C66(C+math_eye(6),'cI')
|
||||
if (dNeq(lattice_isotropic_mu(C,'isostrain','cI'), lattice_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pREAL)) &
|
||||
C = crystal_symmetrize_C66(C+math_eye(6),'cI')
|
||||
if (dNeq(crystal_isotropic_mu(C,'isostrain','cI'), crystal_isotropic_mu(C,'isostrain','hP'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_mu/isostrain/cI-hP'
|
||||
if (dNeq(lattice_isotropic_nu(C,'isostrain','cF'), lattice_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pREAL)) &
|
||||
if (dNeq(crystal_isotropic_nu(C,'isostrain','cF'), crystal_isotropic_nu(C,'isostrain','cI'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_nu/isostrain/cF-tI'
|
||||
if (dNeq(lattice_isotropic_mu(C,'isostress','cI'), lattice_isotropic_mu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
if (dNeq(crystal_isotropic_mu(C,'isostress','cI'), crystal_isotropic_mu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_mu/isostress/cI-hP'
|
||||
if (dNeq(lattice_isotropic_nu(C,'isostress','cF'), lattice_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
if (dNeq(crystal_isotropic_nu(C,'isostress','cF'), crystal_isotropic_nu(C,'isostress'), 1.0e-12_pREAL)) &
|
||||
error stop 'isotropic_nu/isostress/cF-tI'
|
||||
|
||||
end subroutine selfTest
|
||||
end subroutine crystal_selfTest
|
||||
|
||||
end module lattice
|
||||
end module crystal
|
||||
|
|
@ -24,7 +24,7 @@ program DAMASK_grid
|
|||
use material
|
||||
use spectral_utilities
|
||||
use grid_mechanical_spectral_basic
|
||||
use grid_mechanical_spectral_polarisation
|
||||
use grid_mechanical_spectral_polarization
|
||||
use grid_mechanical_FEM
|
||||
use grid_damage_spectral
|
||||
use grid_thermal_spectral
|
||||
|
|
@ -75,7 +75,7 @@ program DAMASK_grid
|
|||
cutBack = .false.,&
|
||||
sig
|
||||
integer :: &
|
||||
i, j, m, field, &
|
||||
i, j, field, &
|
||||
errorID = 0, &
|
||||
cutBackLevel = 0, & !< cut back level \f$ t = \frac{t_{inc}}{2^l} \f$
|
||||
stepFraction = 0, & !< fraction of current time interval
|
||||
|
|
@ -107,21 +107,14 @@ program DAMASK_grid
|
|||
external :: &
|
||||
quit
|
||||
type(tDict), pointer :: &
|
||||
config_load, &
|
||||
load, &
|
||||
num_solver, &
|
||||
num_grid, &
|
||||
load_step, &
|
||||
solver, &
|
||||
step_bc, &
|
||||
step_mech, &
|
||||
step_discretization
|
||||
type(tList), pointer :: &
|
||||
#ifdef __INTEL_LLVM_COMPILER
|
||||
tensor, &
|
||||
#endif
|
||||
load_steps
|
||||
solver
|
||||
character(len=:), allocatable :: &
|
||||
fileContent, fname
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init DAMASK (all modules)
|
||||
|
||||
|
|
@ -134,25 +127,29 @@ program DAMASK_grid
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read (and check) field parameters from numerics file
|
||||
num_grid => config_numerics%get_dict('grid', defaultVal=emptyDict)
|
||||
stagItMax = num_grid%get_asInt('maxStaggeredIter',defaultVal=10)
|
||||
maxCutBack = num_grid%get_asInt('maxCutBack',defaultVal=3)
|
||||
|
||||
if (stagItMax < 0) call IO_error(301,ext_msg='maxStaggeredIter')
|
||||
if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
|
||||
|
||||
stagItMax = num_grid%get_asInt('N_staggered_iter_max',defaultVal=10)
|
||||
maxCutBack = num_grid%get_asInt('N_cutback_max',defaultVal=3)
|
||||
|
||||
if (stagItMax < 0) call IO_error(301,ext_msg='N_staggered_iter_max')
|
||||
if (maxCutBack < 0) call IO_error(301,ext_msg='N_cutback_max')
|
||||
|
||||
|
||||
if (worldrank == 0) then
|
||||
fileContent = IO_read(CLI_loadFile)
|
||||
fname = CLI_loadFile
|
||||
if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
|
||||
call result_openJobFile(parallel=.false.)
|
||||
call result_writeDataset_str(fileContent,'setup',fname,'load case definition (grid solver)')
|
||||
call result_addSetupFile(fileContent,fname,'load case definition (grid solver)')
|
||||
call result_closeJobFile()
|
||||
end if
|
||||
|
||||
call parallelization_bcast_str(fileContent)
|
||||
config_load => YAML_parse_str_asDict(fileContent)
|
||||
solver => config_load%get_dict('solver')
|
||||
load => YAML_parse_str_asDict(fileContent)
|
||||
solver => load%get_dict('solver')
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! assign mechanics solver depending on selected type
|
||||
|
|
@ -167,11 +164,11 @@ program DAMASK_grid
|
|||
mechanical_restartWrite => grid_mechanical_spectral_basic_restartWrite
|
||||
|
||||
case ('spectral_polarization')
|
||||
mechanical_init => grid_mechanical_spectral_polarisation_init
|
||||
mechanical_forward => grid_mechanical_spectral_polarisation_forward
|
||||
mechanical_solution => grid_mechanical_spectral_polarisation_solution
|
||||
mechanical_updateCoords => grid_mechanical_spectral_polarisation_updateCoords
|
||||
mechanical_restartWrite => grid_mechanical_spectral_polarisation_restartWrite
|
||||
mechanical_init => grid_mechanical_spectral_polarization_init
|
||||
mechanical_forward => grid_mechanical_spectral_polarization_forward
|
||||
mechanical_solution => grid_mechanical_spectral_polarization_solution
|
||||
mechanical_updateCoords => grid_mechanical_spectral_polarization_updateCoords
|
||||
mechanical_restartWrite => grid_mechanical_spectral_polarization_restartWrite
|
||||
|
||||
case ('FEM')
|
||||
mechanical_init => grid_mechanical_FEM_init
|
||||
|
|
@ -204,13 +201,251 @@ program DAMASK_grid
|
|||
ID(field) = FIELD_DAMAGE_ID
|
||||
end if damageActive
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing initialization depending on active solvers
|
||||
call spectral_utilities_init()
|
||||
|
||||
do field = 2, nActiveFields
|
||||
select case (ID(field))
|
||||
|
||||
case (FIELD_THERMAL_ID)
|
||||
call grid_thermal_spectral_init(num_grid)
|
||||
|
||||
case (FIELD_DAMAGE_ID)
|
||||
call grid_damage_spectral_init(num_grid)
|
||||
|
||||
end select
|
||||
end do
|
||||
|
||||
call mechanical_init(num_grid)
|
||||
call config_numerics_deallocate()
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
load_steps => config_load%get_list('loadstep')
|
||||
allocate(loadCases(load_steps%length)) ! array of load cases
|
||||
! write header of output file
|
||||
if (worldrank == 0) then
|
||||
writeHeader: if (CLI_restartInc < 1) then
|
||||
open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
|
||||
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded StagIterationsNeeded' ! statistics file
|
||||
else writeHeader
|
||||
open(newunit=statUnit,file=trim(getSolverJobName())//&
|
||||
'.sta',form='FORMATTED', position='APPEND', status='OLD')
|
||||
end if writeHeader
|
||||
end if
|
||||
|
||||
writeUndeformed: if (CLI_restartInc < 1) then
|
||||
print'(/,1x,a)', '... saving initial configuration ..........................................'
|
||||
flush(IO_STDOUT)
|
||||
call materialpoint_result(0,0.0_pREAL)
|
||||
end if writeUndeformed
|
||||
|
||||
loadCases = parseLoadSteps(load%get_list('loadstep'))
|
||||
|
||||
loadCaseLooping: do l = 1, size(loadCases)
|
||||
t_0 = t ! load case start time
|
||||
guess = loadCases(l)%estimate_rate ! change of load case? homogeneous guess for the first inc
|
||||
|
||||
incLooping: do inc = 1, loadCases(l)%N
|
||||
totalIncsCounter = totalIncsCounter + 1
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! forwarding time
|
||||
Delta_t_prev = Delta_t ! last time intervall that brought former inc to an end
|
||||
if (dEq(loadCases(l)%r,1.0_pREAL,1.e-9_pREAL)) then ! linear scale
|
||||
Delta_t = loadCases(l)%t/real(loadCases(l)%N,pREAL)
|
||||
else
|
||||
Delta_t = loadCases(l)%t * (loadCases(l)%r**(inc-1)-loadCases(l)%r**inc) &
|
||||
/ (1.0_pREAL-loadCases(l)%r**loadCases(l)%N)
|
||||
end if
|
||||
Delta_t = Delta_t * real(subStepFactor,pREAL)**real(-cutBackLevel,pREAL) ! depending on cut back level, decrease time step
|
||||
|
||||
skipping: if (totalIncsCounter <= CLI_restartInc) then ! not yet at restart inc?
|
||||
t = t + Delta_t ! just advance time, skip already performed calculation
|
||||
guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference
|
||||
else skipping
|
||||
stepFraction = 0 ! fraction scaled by stepFactor**cutLevel
|
||||
|
||||
subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
|
||||
t_remaining = loadCases(l)%t + t_0 - t
|
||||
t = t + Delta_t ! forward target time
|
||||
stepFraction = stepFraction + 1 ! count step
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! report beginning of new step
|
||||
print'(/,1x,a)', '###########################################################################'
|
||||
print'(1x,a,1x,es12.5,6(a,i0))', &
|
||||
'Time', t, &
|
||||
's: Increment ', inc,'/',loadCases(l)%N,&
|
||||
'-', stepFraction,'/',subStepFactor**cutBackLevel,&
|
||||
' of load case ', l,'/',size(loadCases)
|
||||
write(incInfo,'(4(a,i0))') &
|
||||
'Increment ',totalIncsCounter,'/',sum(loadCases%N),&
|
||||
'-', stepFraction,'/',subStepFactor**cutBackLevel
|
||||
flush(IO_STDOUT)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! forward fields
|
||||
do field = 1, nActiveFields
|
||||
select case(ID(field))
|
||||
case(FIELD_MECH_ID)
|
||||
call mechanical_forward (&
|
||||
cutBack,guess,Delta_t,Delta_t_prev,t_remaining, &
|
||||
deformation_BC = loadCases(l)%deformation, &
|
||||
stress_BC = loadCases(l)%stress, &
|
||||
rotation_BC = loadCases(l)%rot)
|
||||
|
||||
case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
|
||||
case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack)
|
||||
end select
|
||||
end do
|
||||
if (.not. cutBack) call materialpoint_forward
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! solve fields
|
||||
stagIter = 1
|
||||
stagIterate = .true.
|
||||
do while (stagIterate)
|
||||
|
||||
if (nActiveFields > 1) print'(/,1x,a,i0)', 'Staggered Iteration ',stagIter
|
||||
do field = 1, nActiveFields
|
||||
select case(ID(field))
|
||||
case(FIELD_MECH_ID)
|
||||
solres(field) = mechanical_solution(incInfo)
|
||||
case(FIELD_THERMAL_ID)
|
||||
solres(field) = grid_thermal_spectral_solution(Delta_t)
|
||||
case(FIELD_DAMAGE_ID)
|
||||
solres(field) = grid_damage_spectral_solution(Delta_t)
|
||||
end select
|
||||
|
||||
if (.not. solres(field)%converged) exit ! no solution found
|
||||
|
||||
end do
|
||||
stagIter = stagIter + 1
|
||||
stagIterate = stagIter <= stagItMax &
|
||||
.and. all(solres(:)%converged) &
|
||||
.and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration
|
||||
end do
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! check solution and either advance or retry with smaller timestep
|
||||
|
||||
if ( (all(solres(:)%converged .and. solres(:)%stagConverged)) & ! converged
|
||||
.and. .not. solres(1)%termIll) then ! and acceptable solution found
|
||||
call mechanical_updateCoords()
|
||||
Delta_t_prev = Delta_t
|
||||
cutBack = .false.
|
||||
guess = .true. ! start guessing after first converged (sub)inc
|
||||
if (worldrank == 0) then
|
||||
write(statUnit,*) totalIncsCounter, t, cutBackLevel, &
|
||||
solres(1)%converged, solres(1)%iterationsNeeded, StagIter
|
||||
flush(statUnit)
|
||||
end if
|
||||
elseif (cutBackLevel < maxCutBack) then ! further cutbacking tolerated?
|
||||
cutBack = .true.
|
||||
stepFraction = (stepFraction - 1) * subStepFactor ! adjust to new denominator
|
||||
cutBackLevel = cutBackLevel + 1
|
||||
t = t - Delta_t
|
||||
Delta_t = Delta_t/real(subStepFactor,pREAL) ! cut timestep
|
||||
print'(/,1x,a)', 'cutting back '
|
||||
else ! no more options to continue
|
||||
if (worldrank == 0) close(statUnit)
|
||||
call IO_error(950)
|
||||
end if
|
||||
|
||||
end do subStepLooping
|
||||
|
||||
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc
|
||||
|
||||
if (all(solres(:)%converged)) then
|
||||
print'(/,1x,a,1x,i0,1x,a)', 'increment', totalIncsCounter, 'converged'
|
||||
else
|
||||
print'(/,1x,a,1x,i0,1x,a)', 'increment', totalIncsCounter, 'NOT converged'
|
||||
end if; flush(IO_STDOUT)
|
||||
|
||||
call MPI_Allreduce(signal_SIGUSR1,sig,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (mod(inc,loadCases(l)%f_out) == 0 .or. sig) then
|
||||
print'(/,1x,a)', '... saving results ........................................................'
|
||||
flush(IO_STDOUT)
|
||||
call materialpoint_result(totalIncsCounter,t)
|
||||
end if
|
||||
if (sig) call signal_setSIGUSR1(.false.)
|
||||
call MPI_Allreduce(signal_SIGUSR2,sig,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (mod(inc,loadCases(l)%f_restart) == 0 .or. sig) then
|
||||
do field = 1, nActiveFields
|
||||
select case (ID(field))
|
||||
case(FIELD_MECH_ID)
|
||||
call mechanical_restartWrite()
|
||||
case(FIELD_THERMAL_ID)
|
||||
call grid_thermal_spectral_restartWrite()
|
||||
case(FIELD_DAMAGE_ID)
|
||||
call grid_damage_spectral_restartWrite()
|
||||
end select
|
||||
end do
|
||||
call materialpoint_restartWrite()
|
||||
end if
|
||||
if (sig) call signal_setSIGUSR2(.false.)
|
||||
call MPI_Allreduce(signal_SIGINT,sig,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (sig) exit loadCaseLooping
|
||||
end if skipping
|
||||
|
||||
end do incLooping
|
||||
|
||||
end do loadCaseLooping
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! report summary of whole calculation
|
||||
print'(/,1x,a)', '###########################################################################'
|
||||
if (worldrank == 0) close(statUnit)
|
||||
|
||||
call quit(0) ! no complains ;)
|
||||
|
||||
|
||||
contains
|
||||
|
||||
subroutine getMaskedTensor(values,mask,tensor)
|
||||
|
||||
real(pREAL), intent(out), dimension(3,3) :: values
|
||||
logical, intent(out), dimension(3,3) :: mask
|
||||
type(tList), pointer :: tensor
|
||||
|
||||
type(tList), pointer :: row
|
||||
integer :: i,j
|
||||
|
||||
|
||||
values = 0.0_pREAL
|
||||
do i = 1,3
|
||||
row => tensor%get_list(i)
|
||||
do j = 1,3
|
||||
mask(i,j) = row%get_asStr(j) == 'x'
|
||||
if (.not. mask(i,j)) values(i,j) = row%get_asReal(j)
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine getMaskedTensor
|
||||
|
||||
|
||||
function parseLoadsteps(load_steps) result(loadCases)
|
||||
|
||||
type(tList), intent(in), target :: load_steps
|
||||
type(tLoadCase), allocatable, dimension(:) :: loadCases !< array of all load cases
|
||||
|
||||
integer :: l,m
|
||||
type(tDict), pointer :: &
|
||||
load_step, &
|
||||
step_bc, &
|
||||
step_mech, &
|
||||
step_discretization
|
||||
#ifdef __INTEL_LLVM_COMPILER
|
||||
type(tList), pointer :: &
|
||||
tensor
|
||||
#endif
|
||||
|
||||
|
||||
allocate(loadCases(load_steps%length))
|
||||
do l = 1, load_steps%length
|
||||
|
||||
load_step => load_steps%get_dict(l)
|
||||
step_bc => load_step%get_dict('boundary_conditions')
|
||||
step_mech => step_bc%get_dict('mechanical')
|
||||
|
|
@ -310,226 +545,6 @@ program DAMASK_grid
|
|||
|
||||
end if reportAndCheck
|
||||
end do
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing initialization depending on active solvers
|
||||
call spectral_Utilities_init()
|
||||
|
||||
do field = 2, nActiveFields
|
||||
select case (ID(field))
|
||||
|
||||
case (FIELD_THERMAL_ID)
|
||||
call grid_thermal_spectral_init()
|
||||
|
||||
case (FIELD_DAMAGE_ID)
|
||||
call grid_damage_spectral_init()
|
||||
|
||||
end select
|
||||
end do
|
||||
|
||||
call mechanical_init()
|
||||
call config_numerics_deallocate()
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! write header of output file
|
||||
if (worldrank == 0) then
|
||||
writeHeader: if (CLI_restartInc < 1) then
|
||||
open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
|
||||
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
|
||||
else writeHeader
|
||||
open(newunit=statUnit,file=trim(getSolverJobName())//&
|
||||
'.sta',form='FORMATTED', position='APPEND', status='OLD')
|
||||
end if writeHeader
|
||||
end if
|
||||
|
||||
writeUndeformed: if (CLI_restartInc < 1) then
|
||||
print'(/,1x,a)', '... saving initial configuration ..........................................'
|
||||
flush(IO_STDOUT)
|
||||
call materialpoint_result(0,0.0_pREAL)
|
||||
end if writeUndeformed
|
||||
|
||||
loadCaseLooping: do l = 1, size(loadCases)
|
||||
t_0 = t ! load case start time
|
||||
guess = loadCases(l)%estimate_rate ! change of load case? homogeneous guess for the first inc
|
||||
|
||||
incLooping: do inc = 1, loadCases(l)%N
|
||||
totalIncsCounter = totalIncsCounter + 1
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! forwarding time
|
||||
Delta_t_prev = Delta_t ! last time intervall that brought former inc to an end
|
||||
if (dEq(loadCases(l)%r,1.0_pREAL,1.e-9_pREAL)) then ! linear scale
|
||||
Delta_t = loadCases(l)%t/real(loadCases(l)%N,pREAL)
|
||||
else
|
||||
Delta_t = loadCases(l)%t * (loadCases(l)%r**(inc-1)-loadCases(l)%r**inc) &
|
||||
/ (1.0_pREAL-loadCases(l)%r**loadCases(l)%N)
|
||||
end if
|
||||
Delta_t = Delta_t * real(subStepFactor,pREAL)**real(-cutBackLevel,pREAL) ! depending on cut back level, decrease time step
|
||||
|
||||
skipping: if (totalIncsCounter <= CLI_restartInc) then ! not yet at restart inc?
|
||||
t = t + Delta_t ! just advance time, skip already performed calculation
|
||||
guess = .true. ! QUESTION:why forced guessing instead of inheriting loadcase preference
|
||||
else skipping
|
||||
stepFraction = 0 ! fraction scaled by stepFactor**cutLevel
|
||||
|
||||
subStepLooping: do while (stepFraction < subStepFactor**cutBackLevel)
|
||||
t_remaining = loadCases(l)%t + t_0 - t
|
||||
t = t + Delta_t ! forward target time
|
||||
stepFraction = stepFraction + 1 ! count step
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! report beginning of new step
|
||||
print'(/,1x,a)', '###########################################################################'
|
||||
print'(1x,a,1x,es12.5,6(a,i0))', &
|
||||
'Time', t, &
|
||||
's: Increment ', inc,'/',loadCases(l)%N,&
|
||||
'-', stepFraction,'/',subStepFactor**cutBackLevel,&
|
||||
' of load case ', l,'/',size(loadCases)
|
||||
write(incInfo,'(4(a,i0))') &
|
||||
'Increment ',totalIncsCounter,'/',sum(loadCases%N),&
|
||||
'-', stepFraction,'/',subStepFactor**cutBackLevel
|
||||
flush(IO_STDOUT)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! forward fields
|
||||
do field = 1, nActiveFields
|
||||
select case(ID(field))
|
||||
case(FIELD_MECH_ID)
|
||||
call mechanical_forward (&
|
||||
cutBack,guess,Delta_t,Delta_t_prev,t_remaining, &
|
||||
deformation_BC = loadCases(l)%deformation, &
|
||||
stress_BC = loadCases(l)%stress, &
|
||||
rotation_BC = loadCases(l)%rot)
|
||||
|
||||
case(FIELD_THERMAL_ID); call grid_thermal_spectral_forward(cutBack)
|
||||
case(FIELD_DAMAGE_ID); call grid_damage_spectral_forward(cutBack)
|
||||
end select
|
||||
end do
|
||||
if (.not. cutBack) call materialpoint_forward
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! solve fields
|
||||
stagIter = 0
|
||||
stagIterate = .true.
|
||||
do while (stagIterate)
|
||||
do field = 1, nActiveFields
|
||||
select case(ID(field))
|
||||
case(FIELD_MECH_ID)
|
||||
solres(field) = mechanical_solution(incInfo)
|
||||
case(FIELD_THERMAL_ID)
|
||||
solres(field) = grid_thermal_spectral_solution(Delta_t)
|
||||
case(FIELD_DAMAGE_ID)
|
||||
solres(field) = grid_damage_spectral_solution(Delta_t)
|
||||
end select
|
||||
|
||||
if (.not. solres(field)%converged) exit ! no solution found
|
||||
|
||||
end do
|
||||
stagIter = stagIter + 1
|
||||
stagIterate = stagIter < stagItMax &
|
||||
.and. all(solres(:)%converged) &
|
||||
.and. .not. all(solres(:)%stagConverged) ! stationary with respect to staggered iteration
|
||||
end do
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! check solution and either advance or retry with smaller timestep
|
||||
|
||||
if ( (all(solres(:)%converged .and. solres(:)%stagConverged)) & ! converged
|
||||
.and. .not. solres(1)%termIll) then ! and acceptable solution found
|
||||
call mechanical_updateCoords()
|
||||
Delta_t_prev = Delta_t
|
||||
cutBack = .false.
|
||||
guess = .true. ! start guessing after first converged (sub)inc
|
||||
if (worldrank == 0) then
|
||||
write(statUnit,*) totalIncsCounter, t, cutBackLevel, &
|
||||
solres(1)%converged, solres(1)%iterationsNeeded
|
||||
flush(statUnit)
|
||||
end if
|
||||
elseif (cutBackLevel < maxCutBack) then ! further cutbacking tolerated?
|
||||
cutBack = .true.
|
||||
stepFraction = (stepFraction - 1) * subStepFactor ! adjust to new denominator
|
||||
cutBackLevel = cutBackLevel + 1
|
||||
t = t - Delta_t
|
||||
Delta_t = Delta_t/real(subStepFactor,pREAL) ! cut timestep
|
||||
print'(/,1x,a)', 'cutting back '
|
||||
else ! no more options to continue
|
||||
if (worldrank == 0) close(statUnit)
|
||||
call IO_error(950)
|
||||
end if
|
||||
|
||||
end do subStepLooping
|
||||
|
||||
cutBackLevel = max(0, cutBackLevel - 1) ! try half number of subincs next inc
|
||||
|
||||
if (all(solres(:)%converged)) then
|
||||
print'(/,1x,a,1x,i0,1x,a)', 'increment', totalIncsCounter, 'converged'
|
||||
else
|
||||
print'(/,1x,a,1x,i0,1x,a)', 'increment', totalIncsCounter, 'NOT converged'
|
||||
end if; flush(IO_STDOUT)
|
||||
|
||||
call MPI_Allreduce(signal_SIGUSR1,sig,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (mod(inc,loadCases(l)%f_out) == 0 .or. sig) then
|
||||
print'(/,1x,a)', '... saving results ........................................................'
|
||||
flush(IO_STDOUT)
|
||||
call materialpoint_result(totalIncsCounter,t)
|
||||
end if
|
||||
if (sig) call signal_setSIGUSR1(.false.)
|
||||
call MPI_Allreduce(signal_SIGUSR2,sig,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (mod(inc,loadCases(l)%f_restart) == 0 .or. sig) then
|
||||
do field = 1, nActiveFields
|
||||
select case (ID(field))
|
||||
case(FIELD_MECH_ID)
|
||||
call mechanical_restartWrite()
|
||||
case(FIELD_THERMAL_ID)
|
||||
call grid_thermal_spectral_restartWrite()
|
||||
case(FIELD_DAMAGE_ID)
|
||||
call grid_damage_spectral_restartWrite()
|
||||
end select
|
||||
end do
|
||||
call materialpoint_restartWrite()
|
||||
end if
|
||||
if (sig) call signal_setSIGUSR2(.false.)
|
||||
call MPI_Allreduce(signal_SIGINT,sig,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LOR,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
if (sig) exit loadCaseLooping
|
||||
end if skipping
|
||||
|
||||
end do incLooping
|
||||
|
||||
end do loadCaseLooping
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! report summary of whole calculation
|
||||
print'(/,1x,a)', '###########################################################################'
|
||||
if (worldrank == 0) close(statUnit)
|
||||
|
||||
call quit(0) ! no complains ;)
|
||||
|
||||
|
||||
contains
|
||||
|
||||
subroutine getMaskedTensor(values,mask,tensor)
|
||||
|
||||
real(pREAL), intent(out), dimension(3,3) :: values
|
||||
logical, intent(out), dimension(3,3) :: mask
|
||||
type(tList), pointer :: tensor
|
||||
|
||||
type(tList), pointer :: row
|
||||
integer :: i,j
|
||||
|
||||
|
||||
values = 0.0_pREAL
|
||||
do i = 1,3
|
||||
row => tensor%get_list(i)
|
||||
do j = 1,3
|
||||
mask(i,j) = row%get_asStr(j) == 'x'
|
||||
if (.not. mask(i,j)) values(i,j) = row%get_asReal(j)
|
||||
end do
|
||||
end do
|
||||
|
||||
end subroutine getMaskedTensor
|
||||
end function parseLoadsteps
|
||||
|
||||
end program DAMASK_grid
|
||||
|
|
|
|||
|
|
@ -68,7 +68,7 @@ subroutine discretization_grid_init(restart)
|
|||
j
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
integer(C_INTPTR_T) :: &
|
||||
devNull, z, z_offset
|
||||
devNull, cells3_, cells3Offset_
|
||||
integer, dimension(worldsize) :: &
|
||||
displs, sendcounts
|
||||
character(len=:), allocatable :: &
|
||||
|
|
@ -89,7 +89,7 @@ subroutine discretization_grid_init(restart)
|
|||
fname = CLI_geomFile
|
||||
if (scan(fname,'/') /= 0) fname = fname(scan(fname,'/',.true.)+1:)
|
||||
call result_openJobFile(parallel=.false.)
|
||||
call result_writeDataset_str(fileContent,'setup',fname,'geometry definition (grid solver)')
|
||||
call result_addSetupFile(fileContent,fname,'geometry definition (grid solver)')
|
||||
call result_closeJobFile()
|
||||
else
|
||||
allocate(materialAt_global(0)) ! needed for IntelMPI
|
||||
|
|
@ -113,12 +113,12 @@ subroutine discretization_grid_init(restart)
|
|||
call fftw_mpi_init()
|
||||
devNull = fftw_mpi_local_size_3d(int(cells(3),C_INTPTR_T),int(cells(2),C_INTPTR_T),int(cells(1)/2+1,C_INTPTR_T), &
|
||||
PETSC_COMM_WORLD, &
|
||||
z, & ! domain cells size along z
|
||||
z_offset) ! domain cells offset along z
|
||||
if (z==0_C_INTPTR_T) call IO_error(894, ext_msg='Cannot distribute MPI processes')
|
||||
cells3_, & ! domain cells size along z
|
||||
cells3Offset_) ! domain cells offset along z
|
||||
if (cells3_==0_C_INTPTR_T) call IO_error(894, ext_msg='Cannot distribute MPI processes')
|
||||
|
||||
cells3 = int(z)
|
||||
cells3Offset = int(z_offset)
|
||||
cells3 = int(cells3_)
|
||||
cells3Offset = int(cells3Offset_)
|
||||
size3 = geomSize(3)*real(cells3,pREAL) /real(cells(3),pREAL)
|
||||
size3Offset = geomSize(3)*real(cells3Offset,pREAL)/real(cells(3),pREAL)
|
||||
myGrid = [cells(1:2),cells3]
|
||||
|
|
|
|||
|
|
@ -16,6 +16,7 @@ module grid_damage_spectral
|
|||
use prec
|
||||
use parallelization
|
||||
use IO
|
||||
use misc
|
||||
use CLI
|
||||
use HDF5_utilities
|
||||
use HDF5
|
||||
|
|
@ -47,9 +48,8 @@ module grid_damage_spectral
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! PETSc data
|
||||
SNES :: SNES_damage
|
||||
Vec :: solution_vec
|
||||
Vec :: phi_PETSc
|
||||
real(pREAL), dimension(:,:,:), allocatable :: &
|
||||
phi, & !< field of current damage
|
||||
phi_lastInc, & !< field of previous damage
|
||||
phi_stagInc !< field of staggered damage
|
||||
|
||||
|
|
@ -68,24 +68,28 @@ module grid_damage_spectral
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all neccessary fields and fills them with data
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_damage_spectral_init()
|
||||
subroutine grid_damage_spectral_init(num_grid)
|
||||
|
||||
PetscInt, dimension(0:worldsize-1) :: localK
|
||||
integer :: i, j, k, ce
|
||||
DM :: damage_grid
|
||||
real(pREAL), dimension(:,:,:), pointer :: phi_PETSc
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
DM :: DM_damage
|
||||
real(pREAL), dimension(:,:,:), pointer :: phi ! 0-indexed
|
||||
Vec :: uBound, lBound
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
|
||||
type(tDict), pointer :: &
|
||||
num_grid, &
|
||||
num_generic
|
||||
num_grid_damage
|
||||
character(len=pSTRLEN) :: &
|
||||
snes_type
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_spectral_damage init -+>>>'
|
||||
|
||||
|
|
@ -96,32 +100,27 @@ subroutine grid_damage_spectral_init()
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
|
||||
num%eps_damage_atol = num_grid%get_asReal ('eps_damage_atol',defaultVal=1.0e-2_pREAL)
|
||||
num%eps_damage_rtol = num_grid%get_asReal ('eps_damage_rtol',defaultVal=1.0e-6_pREAL)
|
||||
num_grid_damage => num_grid%get_dict('damage',defaultVal=emptyDict)
|
||||
|
||||
num_generic => config_numerics%get_dict('generic',defaultVal=emptyDict)
|
||||
num%phi_min = num_generic%get_asReal('phi_min', defaultVal=1.0e-6_pREAL)
|
||||
num%itmax = num_grid_damage%get_asInt ('N_iter_max', defaultVal=100)
|
||||
num%eps_damage_atol = num_grid_damage%get_asReal('eps_abs_phi',defaultVal=1.0e-2_pREAL)
|
||||
num%eps_damage_rtol = num_grid_damage%get_asReal('eps_rel_phi',defaultVal=1.0e-6_pREAL)
|
||||
num%phi_min = num_grid_damage%get_asReal('phi_min', defaultVal=1.0e-6_pREAL)
|
||||
|
||||
if (num%phi_min < 0.0_pREAL) call IO_error(301,ext_msg='phi_min')
|
||||
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
|
||||
if (num%eps_damage_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_damage_atol')
|
||||
if (num%eps_damage_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_damage_rtol')
|
||||
extmsg = ''
|
||||
if (num%eps_damage_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_phi'
|
||||
if (num%eps_damage_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_phi'
|
||||
if (num%phi_min <= 0.0_pREAL) extmsg = trim(extmsg)//' phi_min'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-damage_snes_type newtonls -damage_snes_mf &
|
||||
&-damage_snes_ksp_ew -damage_ksp_type fgmres',err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
|
||||
num_grid_damage%get_asStr('PETSc_options',defaultVal=''),'damage_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init fields
|
||||
phi = discretization_grid_getInitialCondition('phi')
|
||||
phi_lastInc = phi
|
||||
phi_stagInc = phi
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
|
|
@ -129,28 +128,27 @@ subroutine grid_damage_spectral_init()
|
|||
CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_damage,'damage_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(cells3,pPetscInt)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
call MPI_Allgather(int(cells3,MPI_INTEGER_KIND),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
cells3_global,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call DMDACreate3D(PETSC_COMM_WORLD, &
|
||||
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
|
||||
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
|
||||
int(cells(1),pPetscInt),int(cells(2),pPetscInt),int(cells(3),pPetscInt), & ! global cells
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
1_pPetscInt, 0_pPetscInt, & ! #dof (phi, scalar), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],localK, & ! local cells
|
||||
damage_grid,err_PETSc) ! handle, error
|
||||
int(cells(1),pPETSCINT),int(cells(2),pPETSCINT),int(cells(3),pPETSCINT), & ! global cells
|
||||
1_pPETSCINT, 1_pPETSCINT, int(worldsize,pPETSCINT), &
|
||||
1_pPETSCINT, 0_pPETSCINT, & ! #dof (phi, scalar), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],int(cells3_global,pPETSCINT), & ! local cells
|
||||
DM_damage,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetFromOptions(damage_grid,err_PETSc)
|
||||
call DMsetFromOptions(DM_damage,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetUp(damage_grid,err_PETSc)
|
||||
call DMsetUp(DM_damage,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(damage_grid,solution_vec,err_PETSc) ! global solution vector (cells x 1, i.e. every def grad tensor)
|
||||
call DMCreateGlobalVector(DM_damage,phi_PETSc,err_PETSc) ! global solution vector (cells x 1, i.e. every def grad tensor)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASNESSetFunctionLocal(damage_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
call DMDASNESSetFunctionLocal(DM_damage,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(SNES_damage,damage_grid,err_PETSc)
|
||||
call SNESSetDM(SNES_damage,DM_damage,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetFromOptions(SNES_damage,err_PETSc) ! pull it all together with additional CLI arguments
|
||||
CHKERRQ(err_PETSc)
|
||||
|
|
@ -158,9 +156,9 @@ subroutine grid_damage_spectral_init()
|
|||
CHKERRQ(err_PETSc)
|
||||
if (trim(snes_type) == 'vinewtonrsls' .or. &
|
||||
trim(snes_type) == 'vinewtonssls') then
|
||||
call DMGetGlobalVector(damage_grid,lBound,err_PETSc)
|
||||
call DMGetGlobalVector(DM_damage,lBound,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMGetGlobalVector(damage_grid,uBound,err_PETSc)
|
||||
call DMGetGlobalVector(DM_damage,uBound,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecSet(lBound,0.0_pREAL,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
|
@ -168,12 +166,15 @@ subroutine grid_damage_spectral_init()
|
|||
CHKERRQ(err_PETSc)
|
||||
call SNESVISetVariableBounds(SNES_damage,lBound,uBound,err_PETSc) ! variable bounds for variational inequalities
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMRestoreGlobalVector(damage_grid,lBound,err_PETSc)
|
||||
call DMRestoreGlobalVector(DM_damage,lBound,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMRestoreGlobalVector(damage_grid,uBound,err_PETSc)
|
||||
call DMRestoreGlobalVector(DM_damage,uBound,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
end if
|
||||
|
||||
call DMDAVecGetArrayF90(DM_damage,phi_PETSc,phi,err_PETSc) ! returns 0-indexed phi
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
restartRead: if (CLI_restartInc > 0) then
|
||||
print'(/,1x,a,1x,i0)', 'loading restart data of increment', CLI_restartInc
|
||||
|
||||
|
|
@ -184,18 +185,16 @@ subroutine grid_damage_spectral_init()
|
|||
phi = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
call HDF5_read(tempN,groupHandle,'phi_lastInc',.false.)
|
||||
phi_lastInc = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
phi_stagInc = phi_lastInc
|
||||
else
|
||||
phi = discretization_grid_getInitialCondition('phi')
|
||||
phi_lastInc = phi(0:,0:,0:)
|
||||
phi_stagInc = phi_lastInc
|
||||
end if restartRead
|
||||
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
|
||||
ce = ce + 1
|
||||
call homogenization_set_phi(phi(i,j,k),ce)
|
||||
end do; end do; end do
|
||||
call homogenization_set_phi(reshape(phi,[product(cells(1:2))*cells3]))
|
||||
|
||||
call DMDAVecGetArrayF90(damage_grid,solution_vec,phi_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
phi_PETSc = phi
|
||||
call DMDAVecRestoreArrayF90(damage_grid,solution_vec,phi_PETSc,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_damage,phi_PETSc,phi,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
call updateReference()
|
||||
|
|
@ -210,53 +209,49 @@ function grid_damage_spectral_solution(Delta_t) result(solution)
|
|||
|
||||
real(pREAL), intent(in) :: &
|
||||
Delta_t !< increment in time for current solution
|
||||
integer :: i, j, k, ce
|
||||
|
||||
type(tSolutionState) :: solution
|
||||
PetscInt :: devNull
|
||||
PetscReal :: phi_min, phi_max, stagNorm
|
||||
|
||||
DM :: DM_damage
|
||||
real(pREAL), dimension(:,:,:), pointer :: phi ! 0-indexed
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscErrorCode :: err_PETSc
|
||||
SNESConvergedReason :: reason
|
||||
|
||||
solution%converged = .false.
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set module wide availabe data
|
||||
params%Delta_t = Delta_t
|
||||
|
||||
call SNESSolve(SNES_damage,PETSC_NULL_VEC,solution_vec,err_PETSc)
|
||||
call SNESSolve(SNES_damage,PETSC_NULL_VEC,phi_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_damage,reason,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (reason < 1) then
|
||||
solution%converged = .false.
|
||||
solution%iterationsNeeded = num%itmax
|
||||
else
|
||||
solution%converged = .true.
|
||||
solution%iterationsNeeded = totalIter
|
||||
end if
|
||||
solution%converged = reason > 0
|
||||
solution%iterationsNeeded = merge(totalIter,num%itmax,solution%converged)
|
||||
|
||||
call SNESGetDM(SNES_damage,DM_damage,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_damage,phi_PETSc,phi,err_PETSc) ! returns 0-indexed phi
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
phi_min = minval(phi)
|
||||
phi_max = maxval(phi)
|
||||
stagNorm = maxval(abs(phi - phi_stagInc))
|
||||
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
solution%stagConverged = stagNorm < max(num%eps_damage_atol, num%eps_damage_rtol*maxval(phi))
|
||||
solution%stagConverged = stagNorm < max(num%eps_damage_atol, num%eps_damage_rtol*phi_max)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
phi_stagInc = phi
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! updating damage state
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
|
||||
ce = ce + 1
|
||||
call homogenization_set_phi(phi(i,j,k),ce)
|
||||
end do; end do; end do
|
||||
call homogenization_set_phi(reshape(phi,[product(cells(1:2))*cells3]))
|
||||
|
||||
call VecMin(solution_vec,devNull,phi_min,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecMax(solution_vec,devNull,phi_max,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_damage,phi_PETSc,phi,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (solution%converged) &
|
||||
print'(/,1x,a)', '... nonlocal damage converged .....................................'
|
||||
print'(/,1x,a,f8.6,2x,f8.6,2x,e11.4)', 'Minimum|Maximum|Delta Damage = ', phi_min, phi_max, stagNorm
|
||||
|
|
@ -267,35 +262,26 @@ end function grid_damage_spectral_solution
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief spectral damage forwarding routine
|
||||
!> @brief Set DAMASK data to current solver status.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_damage_spectral_forward(cutBack)
|
||||
|
||||
logical, intent(in) :: cutBack
|
||||
|
||||
integer :: i, j, k, ce
|
||||
DM :: dm_local
|
||||
real(pREAL), dimension(:,:,:), pointer :: phi_PETSc
|
||||
DM :: DM_damage
|
||||
real(pREAL), dimension(:,:,:), pointer :: phi ! 0-indexed
|
||||
PetscErrorCode :: err_PETSc
|
||||
|
||||
|
||||
call SNESGetDM(SNES_damage,DM_damage,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_damage,phi_PETSc,phi,err_PETSc) ! returns 0-indexed T
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (cutBack) then
|
||||
call homogenization_set_phi(reshape(phi_lastInc,[product(cells(1:2))*cells3]))
|
||||
phi = phi_lastInc
|
||||
phi_stagInc = phi_lastInc
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! reverting damage field state
|
||||
call SNESGetDM(SNES_damage,dm_local,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(dm_local,solution_vec,phi_PETSc,err_PETSc) !< get the data out of PETSc to work with
|
||||
CHKERRQ(err_PETSc)
|
||||
phi_PETSc = phi
|
||||
call DMDAVecRestoreArrayF90(dm_local,solution_vec,phi_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
|
||||
ce = ce + 1
|
||||
call homogenization_set_phi(phi(i,j,k),ce)
|
||||
end do; end do; end do
|
||||
else
|
||||
phi_lastInc = phi
|
||||
call updateReference()
|
||||
|
|
@ -307,16 +293,17 @@ end subroutine grid_damage_spectral_forward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_damage_spectral_restartWrite
|
||||
subroutine grid_damage_spectral_restartWrite()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
DM :: dm_local
|
||||
DM :: DM_damage
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
PetscScalar, dimension(:,:,:), pointer :: phi
|
||||
real(pREAL), dimension(:,:,:), pointer :: phi ! 0-indexed
|
||||
|
||||
call SNESGetDM(SNES_damage,dm_local,err_PETSc);
|
||||
|
||||
call SNESGetDM(SNES_damage,DM_damage,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(dm_local,solution_vec,phi,err_PETSc);
|
||||
call DMDAVecGetArrayReadF90(DM_damage,phi_PETSc,phi,err_PETSc) ! returns 0-indexed T
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
print'(1x,a)', 'saving damage solver data required for restart'; flush(IO_STDOUT)
|
||||
|
|
@ -328,7 +315,7 @@ subroutine grid_damage_spectral_restartWrite
|
|||
call HDF5_closeGroup(groupHandle)
|
||||
call HDF5_closeFile(fileHandle)
|
||||
|
||||
call DMDAVecRestoreArrayF90(dm_local,solution_vec,phi,err_PETSc);
|
||||
call DMDAVecRestoreArrayReadF90(DM_damage,phi_PETSc,phi,err_PETSc);
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_damage_spectral_restartWrite
|
||||
|
|
@ -352,7 +339,7 @@ subroutine formResidual(residual_subdomain,x_scal,r,dummy,err_PETSc)
|
|||
real(pREAL), dimension(3,cells(1),cells(2),cells3) :: vectorField
|
||||
|
||||
|
||||
phi = x_scal
|
||||
associate(phi => x_scal)
|
||||
vectorField = utilities_ScalarGradient(phi)
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
|
||||
|
|
@ -370,6 +357,7 @@ subroutine formResidual(residual_subdomain,x_scal,r,dummy,err_PETSc)
|
|||
|
||||
r = max(min(utilities_GreenConvolution(r, K_ref, mu_ref, params%Delta_t),phi_lastInc),num%phi_min) &
|
||||
- phi
|
||||
end associate
|
||||
err_PETSc = 0
|
||||
|
||||
end subroutine formResidual
|
||||
|
|
|
|||
|
|
@ -15,8 +15,9 @@ module grid_mechanical_FEM
|
|||
|
||||
use prec
|
||||
use parallelization
|
||||
use CLI
|
||||
use IO
|
||||
use misc
|
||||
use CLI
|
||||
use HDF5
|
||||
use HDF5_utilities
|
||||
use math
|
||||
|
|
@ -52,9 +53,9 @@ module grid_mechanical_FEM
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! PETSc data
|
||||
DM :: mechanical_grid
|
||||
SNES :: SNES_mechanical
|
||||
Vec :: solution_current, solution_lastInc, solution_rate
|
||||
DM :: DM_mech
|
||||
SNES :: SNES_mech
|
||||
Vec :: u_PETSc, u_lastInc_PETSc, uDot_PETSc
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! common pointwise data
|
||||
|
|
@ -94,9 +95,11 @@ module grid_mechanical_FEM
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_FEM_init
|
||||
subroutine grid_mechanical_FEM_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
real(pREAL), parameter :: HGCoeff = 0.0e-2_pREAL
|
||||
real(pREAL), parameter, dimension(4,8) :: &
|
||||
|
|
@ -115,44 +118,44 @@ subroutine grid_mechanical_FEM_init
|
|||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscScalar, pointer, dimension(:,:,:,:) :: &
|
||||
u,u_lastInc
|
||||
PetscInt, dimension(0:worldsize-1) :: localK
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
character(len=pSTRLEN) :: &
|
||||
extmsg = ''
|
||||
num_grid_mech
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_mechanical_FEM init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
|
||||
|
||||
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
|
||||
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
|
||||
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
|
||||
num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
|
||||
num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
|
||||
num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)',defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)',defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol'
|
||||
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol'
|
||||
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol'
|
||||
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
|
||||
extmsg = ''
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
|
||||
if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
|
||||
if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS, &
|
||||
'-mechanical_snes_type newtonls -mechanical_ksp_type fgmres &
|
||||
&-mechanical_ksp_max_it 25', &
|
||||
err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls -ksp_type fgmres -ksp_max_it 25 '// &
|
||||
num_grid_mech%get_asStr('PETSc_options',defaultVal='') ,'mechanical_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -163,59 +166,58 @@ subroutine grid_mechanical_FEM_init
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc)
|
||||
call SNESCreate(PETSC_COMM_WORLD,SNES_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_mech,'mechanical_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(cells3,pPetscInt)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
call MPI_Allgather(int(cells3,MPI_INTEGER_KIND),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
cells3_global,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call DMDACreate3d(PETSC_COMM_WORLD, &
|
||||
DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, DM_BOUNDARY_PERIODIC, &
|
||||
DMDA_STENCIL_BOX, &
|
||||
int(cells(1),pPetscInt),int(cells(2),pPetscInt),int(cells(3),pPetscInt), & ! global cells
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
3_pPetscInt, 1_pPetscInt, & ! #dof (u, vector), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],localK, & ! local cells
|
||||
mechanical_grid,err_PETSc)
|
||||
int(cells(1),pPETSCINT),int(cells(2),pPETSCINT),int(cells(3),pPETSCINT), & ! global cells
|
||||
1_pPETSCINT, 1_pPETSCINT, int(worldsize,pPETSCINT), &
|
||||
3_pPETSCINT, 1_pPETSCINT, & ! #dof (u, vector), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPETSCINT)],[int(cells(2),pPETSCINT)],int(cells3_global,pPETSCINT), & ! local cells
|
||||
DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetFromOptions(mechanical_grid,err_PETSc)
|
||||
call DMsetFromOptions(DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetUp(mechanical_grid,err_PETSc)
|
||||
call DMsetUp(DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASetUniformCoordinates(mechanical_grid,0.0_pREAL,geomSize(1),0.0_pREAL,geomSize(2),0.0_pREAL,geomSize(3),err_PETSc)
|
||||
call DMDASetUniformCoordinates(DM_mech,0.0_pREAL,geomSize(1),0.0_pREAL,geomSize(2),0.0_pREAL,geomSize(3),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_current,err_PETSc)
|
||||
call DMCreateGlobalVector(DM_mech,u_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_lastInc,err_PETSc)
|
||||
call DMCreateGlobalVector(DM_mech,u_lastInc_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(mechanical_grid,solution_rate ,err_PETSc)
|
||||
call DMCreateGlobalVector(DM_mech,uDot_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMSNESSetFunctionLocal(mechanical_grid,formResidual,PETSC_NULL_SNES,err_PETSc)
|
||||
call DMSNESSetFunctionLocal(DM_mech,formResidual,PETSC_NULL_SNES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMSNESSetJacobianLocal(mechanical_grid,formJacobian,PETSC_NULL_SNES,err_PETSc)
|
||||
call DMSNESSetJacobianLocal(DM_mech,formJacobian,PETSC_NULL_SNES,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "_converged"
|
||||
call SNESSetConvergenceTest(SNES_mech,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "_converged"
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetMaxLinearSolveFailures(SNES_mechanical, huge(1_pPetscInt), err_PETSc) ! ignore linear solve failures
|
||||
call SNESSetMaxLinearSolveFailures(SNES_mech, huge(1_pPETSCINT), err_PETSc) ! ignore linear solve failures
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(SNES_mechanical,mechanical_grid,err_PETSc)
|
||||
call SNESSetDM(SNES_mech,DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional cli arguments
|
||||
call SNESSetFromOptions(SNES_mech,err_PETSc) ! pull it all together with additional cli arguments
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init fields
|
||||
call VecSet(solution_current,0.0_pREAL,err_PETSc)
|
||||
call VecSet(u_PETSc,0.0_pREAL,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecSet(solution_lastInc,0.0_pREAL,err_PETSc)
|
||||
call VecSet(u_lastInc_PETSc,0.0_pREAL,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecSet(solution_rate ,0.0_pREAL,err_PETSc)
|
||||
call VecSet(uDot_PETSc ,0.0_pREAL,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u,err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_mech,u_PETSc,u,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_mech,u_lastInc_PETSc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
delta = geomSize/real(cells,pREAL) ! grid spacing
|
||||
|
|
@ -272,9 +274,9 @@ subroutine grid_mechanical_FEM_init
|
|||
call utilities_constitutiveResponse(P_current,P_av,C_volAvg,devNull, & ! stress field, stress avg, global average of stiffness and (min+max)/2
|
||||
F, & ! target F
|
||||
0.0_pREAL) ! time increment
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_mech,u_PETSc,u,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_mech,u_lastInc_PETSc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
restartRead2: if (CLI_restartInc > 0) then
|
||||
|
|
@ -316,9 +318,9 @@ function grid_mechanical_FEM_solution(incInfoIn) result(solution)
|
|||
! update stiffness (and gamma operator)
|
||||
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
|
||||
|
||||
call SNESsolve(SNES_mechanical,PETSC_NULL_VEC,solution_current,err_PETSc)
|
||||
call SNESsolve(SNES_mech,PETSC_NULL_VEC,u_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_mechanical,reason,err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_mech,reason,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
solution%converged = reason > 0
|
||||
|
|
@ -351,15 +353,8 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
|
|||
rotation_BC
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
PetscScalar, pointer, dimension(:,:,:,:) :: &
|
||||
u,u_lastInc
|
||||
|
||||
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (cutBack) then
|
||||
C_volAvg = C_volAvgLastInc
|
||||
else
|
||||
|
|
@ -382,15 +377,15 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
|
|||
end if
|
||||
|
||||
if (guess) then
|
||||
call VecWAXPY(solution_rate,-1.0_pREAL,solution_lastInc,solution_current,err_PETSc)
|
||||
call VecWAXPY(uDot_PETSc,-1.0_pREAL,u_lastInc_PETSc,u_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecScale(solution_rate,1.0_pREAL/Delta_t_old,err_PETSc)
|
||||
call VecScale(uDot_PETSc,1.0_pREAL/Delta_t_old,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
else
|
||||
call VecSet(solution_rate,0.0_pREAL,err_PETSc)
|
||||
call VecSet(uDot_PETSc,0.0_pREAL,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
end if
|
||||
call VecCopy(solution_current,solution_lastInc,err_PETSc)
|
||||
call VecCopy(u_PETSc,u_lastInc_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
F_lastInc = F
|
||||
|
|
@ -406,11 +401,7 @@ subroutine grid_mechanical_FEM_forward(cutBack,guess,Delta_t,Delta_t_old,t_remai
|
|||
if (stress_BC%myType=='dot_P') P_aim = P_aim &
|
||||
+ merge(.0_pREAL,stress_BC%values,stress_BC%mask)*Delta_t
|
||||
|
||||
call VecAXPY(solution_current,Delta_t,solution_rate,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
call VecAXPY(u_PETSc,Delta_t,uDot_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -425,7 +416,7 @@ end subroutine grid_mechanical_FEM_forward
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Update coordinates
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_FEM_updateCoords
|
||||
subroutine grid_mechanical_FEM_updateCoords()
|
||||
|
||||
call utilities_updateCoords(F)
|
||||
|
||||
|
|
@ -435,16 +426,16 @@ end subroutine grid_mechanical_FEM_updateCoords
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_FEM_restartWrite
|
||||
subroutine grid_mechanical_FEM_restartWrite()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
PetscScalar, dimension(:,:,:,:), pointer :: u,u_lastInc
|
||||
|
||||
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_current,u,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(DM_mech,u_PETSc,u,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(DM_mech,u_lastInc_PETSc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
print'(1x,a)', 'saving solver data required for restart'; flush(IO_STDOUT)
|
||||
|
|
@ -471,9 +462,9 @@ subroutine grid_mechanical_FEM_restartWrite
|
|||
call HDF5_closeFile(fileHandle)
|
||||
end if
|
||||
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_current,u,err_PETSc)
|
||||
call DMDAVecRestoreArrayReadF90(DM_mech,u_PETSc,u,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(mechanical_grid,solution_lastInc,u_lastInc,err_PETSc)
|
||||
call DMDAVecRestoreArrayReadF90(DM_mech,u_lastInc_PETSc,u_lastInc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_FEM_restartWrite
|
||||
|
|
@ -543,9 +534,9 @@ subroutine formResidual(da_local,x_local, &
|
|||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
real(pREAL), dimension(3,3,3,3) :: devNull
|
||||
|
||||
call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
|
||||
call SNESGetNumberFunctionEvals(SNES_mech,nfuncs,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
|
||||
call SNESGetIterationNumber(SNES_mech,PETScIter,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
|
||||
|
|
@ -566,7 +557,7 @@ subroutine formResidual(da_local,x_local, &
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! get deformation gradient
|
||||
call DMDAVecGetArrayF90(da_local,x_local,x_scal,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(da_local,x_local,x_scal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
do k = cells3Offset+1, cells3Offset+cells3; do j = 1, cells(2); do i = 1, cells(1)
|
||||
ctr = 0
|
||||
|
|
@ -576,7 +567,7 @@ subroutine formResidual(da_local,x_local, &
|
|||
end do; end do; end do
|
||||
F(1:3,1:3,i,j,k-cells3Offset) = params%rotation_BC%rotate(F_aim,active=.true.) + transpose(matmul(BMat,x_elem))
|
||||
end do; end do; end do
|
||||
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,err_PETSc)
|
||||
call DMDAVecRestoreArrayReadF90(da_local,x_local,x_scal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -596,7 +587,7 @@ subroutine formResidual(da_local,x_local, &
|
|||
! constructing residual
|
||||
call DMDAVecGetArrayF90(da_local,f_local,r,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(da_local,x_local,x_scal,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(da_local,x_local,x_scal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
ele = 0
|
||||
r = 0.0_pREAL
|
||||
|
|
@ -617,7 +608,7 @@ subroutine formResidual(da_local,x_local, &
|
|||
r(0:2,i+ii,j+jj,k+kk) = r(0:2,i+ii,j+jj,k+kk) + f_elem(ctr,1:3)
|
||||
end do; end do; end do
|
||||
end do; end do; end do
|
||||
call DMDAVecRestoreArrayF90(da_local,x_local,x_scal,err_PETSc)
|
||||
call DMDAVecRestoreArrayReadF90(da_local,x_local,x_scal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -16,13 +16,13 @@ module grid_mechanical_spectral_basic
|
|||
use prec
|
||||
use parallelization
|
||||
use CLI
|
||||
use misc
|
||||
use IO
|
||||
use HDF5
|
||||
use HDF5_utilities
|
||||
use math
|
||||
use rotations
|
||||
use spectral_utilities
|
||||
use config
|
||||
use homogenization
|
||||
use discretization_grid
|
||||
|
||||
|
|
@ -51,9 +51,9 @@ module grid_mechanical_spectral_basic
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! PETSc data
|
||||
DM :: da
|
||||
SNES :: SNES_mechanical
|
||||
Vec :: solution_vec
|
||||
DM :: DM_mech
|
||||
SNES :: SNES_mech
|
||||
Vec :: F_PETSc
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! common pointwise data
|
||||
|
|
@ -82,12 +82,6 @@ module grid_mechanical_spectral_basic
|
|||
err_BC, & !< deviation from stress BC
|
||||
err_div !< RMS of div of P
|
||||
|
||||
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
|
||||
type(MPI_Status) :: status
|
||||
#else
|
||||
integer, dimension(MPI_STATUS_SIZE) :: status
|
||||
#endif
|
||||
|
||||
integer :: &
|
||||
totalIter = 0 !< total iteration in current increment
|
||||
|
||||
|
|
@ -101,22 +95,26 @@ module grid_mechanical_spectral_basic
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_basic_init()
|
||||
subroutine grid_mechanical_spectral_basic_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
real(pREAL), pointer, dimension(:,:,:,:) :: &
|
||||
F ! pointer to solution data
|
||||
PetscInt, dimension(0:worldsize-1) :: localK
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
character(len=pSTRLEN) :: &
|
||||
extmsg = ''
|
||||
num_grid_fft, &
|
||||
num_grid_mech
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_mechanical_spectral_basic init -+>>>'; flush(IO_STDOUT)
|
||||
|
|
@ -129,30 +127,32 @@ subroutine grid_mechanical_spectral_basic_init()
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
|
||||
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
|
||||
|
||||
num%update_gamma = num_grid%get_asBool('update_gamma', defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
|
||||
num%itmin = num_grid%get_asInt ('itmin',defaultVal=1)
|
||||
num%itmax = num_grid%get_asInt ('itmax',defaultVal=250)
|
||||
num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
|
||||
num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
|
||||
num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol'
|
||||
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol'
|
||||
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol'
|
||||
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
|
||||
extmsg = ''
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
|
||||
if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
|
||||
if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), &
|
||||
'mechanical_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -162,41 +162,40 @@ subroutine grid_mechanical_spectral_basic_init()
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc)
|
||||
call SNESCreate(PETSC_COMM_WORLD,SNES_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_mech,'mechanical_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(cells3,pPetscInt)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
call MPI_Allgather(int(cells3,MPI_INTEGER_KIND),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
cells3_global,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call DMDACreate3d(PETSC_COMM_WORLD, &
|
||||
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
|
||||
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
|
||||
int(cells(1),pPetscInt),int(cells(2),pPetscInt),int(cells(3),pPetscInt), & ! global cells
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
9_pPetscInt, 0_pPetscInt, & ! #dof (F, tensor), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],localK, & ! local cells
|
||||
da,err_PETSc) ! handle, error
|
||||
int(cells(1),pPETSCINT),int(cells(2),pPETSCINT),int(cells(3),pPETSCINT), & ! global cells
|
||||
1_pPETSCINT, 1_pPETSCINT, int(worldsize,pPETSCINT), &
|
||||
9_pPETSCINT, 0_pPETSCINT, & ! #dof (F, tensor), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPETSCINT)],[int(cells(2),pPETSCINT)],int(cells3_global,pPETSCINT), & ! local cells
|
||||
DM_mech,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetFromOptions(da,err_PETSc)
|
||||
call DMsetFromOptions(DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetUp(da,err_PETSc)
|
||||
call DMsetUp(DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMcreateGlobalVector(da,solution_vec,err_PETSc) ! global solution vector (cells x 9, i.e. every def grad tensor)
|
||||
call DMcreateGlobalVector(DM_mech,F_PETSc,err_PETSc) ! global solution vector (cells x 9, i.e. every def grad tensor)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
call DMDASNESsetFunctionLocal(DM_mech,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESsetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
|
||||
call SNESsetConvergenceTest(SNES_mech,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(SNES_mechanical,da,err_PETSc)
|
||||
call SNESSetDM(SNES_mech,DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESsetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional CLI arguments
|
||||
call SNESsetFromOptions(SNES_mech,err_PETSc) ! pull it all together with additional CLI arguments
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init fields
|
||||
call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc) ! places pointer on PETSc data
|
||||
call DMDAVecGetArrayF90(DM_mech,F_PETSc,F,err_PETSc) ! places pointer on PETSc data
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
restartRead: if (CLI_restartInc > 0) then
|
||||
|
|
@ -232,7 +231,7 @@ subroutine grid_mechanical_spectral_basic_init()
|
|||
call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
|
||||
reshape(F,shape(F_lastInc)), & ! target F
|
||||
0.0_pREAL) ! time increment
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc) ! deassociate pointer
|
||||
call DMDAVecRestoreArrayF90(DM_mech,F_PETSc,F,err_PETSc) ! deassociate pointer
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
restartRead2: if (CLI_restartInc > 0) then
|
||||
|
|
@ -281,9 +280,9 @@ function grid_mechanical_spectral_basic_solution(incInfoIn) result(solution)
|
|||
S = utilities_maskedCompliance(params%rotation_BC,params%stress_mask,C_volAvg)
|
||||
if (num%update_gamma) call utilities_updateGamma(C_minMaxAvg)
|
||||
|
||||
call SNESsolve(SNES_mechanical,PETSC_NULL_VEC,solution_vec,err_PETSc)
|
||||
call SNESsolve(SNES_mech,PETSC_NULL_VEC,F_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_mechanical,reason,err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_mech,reason,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
solution%converged = reason > 0
|
||||
|
|
@ -318,7 +317,7 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
|
|||
real(pREAL), pointer, dimension(:,:,:,:) :: F
|
||||
|
||||
|
||||
call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_mech,F_PETSc,F,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (cutBack) then
|
||||
|
|
@ -360,9 +359,9 @@ subroutine grid_mechanical_spectral_basic_forward(cutBack,guess,Delta_t,Delta_t_
|
|||
if (stress_BC%myType=='dot_P') P_aim = P_aim &
|
||||
+ merge(.0_pREAL,stress_BC%values,stress_BC%mask)*Delta_t
|
||||
|
||||
F = reshape(utilities_forwardField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
|
||||
F = reshape(utilities_forwardTensorField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
|
||||
rotation_BC%rotate(F_aim,active=.true.)),[9,cells(1),cells(2),cells3])
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_mech,F_PETSc,F,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -375,32 +374,32 @@ end subroutine grid_mechanical_spectral_basic_forward
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Update coordinates
|
||||
!> @brief Update coordinates.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_basic_updateCoords
|
||||
subroutine grid_mechanical_spectral_basic_updateCoords()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
real(pREAL), dimension(:,:,:,:), pointer :: F
|
||||
|
||||
call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(DM_mech,F_PETSc,F,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call utilities_updateCoords(F)
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
|
||||
call utilities_updateCoords(reshape(F,[3,3,size(F,2),size(F,3),size(F,4)]))
|
||||
call DMDAVecRestoreArrayReadF90(DM_mech,F_PETSc,F,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_spectral_basic_updateCoords
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_basic_restartWrite
|
||||
subroutine grid_mechanical_spectral_basic_restartWrite()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(:,:,:,:), pointer :: F
|
||||
|
||||
call DMDAVecGetArrayF90(da,solution_vec,F,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(DM_mech,F_PETSc,F,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (num%update_gamma) C_minMaxAvgRestart = C_minMaxAvg
|
||||
|
|
@ -428,7 +427,7 @@ subroutine grid_mechanical_spectral_basic_restartWrite
|
|||
call HDF5_closeFile(fileHandle)
|
||||
end if
|
||||
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,F,err_PETSc)
|
||||
call DMDAVecRestoreArrayReadF90(DM_mech,F_PETSc,F,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_spectral_basic_restartWrite
|
||||
|
|
@ -499,9 +498,9 @@ subroutine formResidual(residual_subdomain, F, &
|
|||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
|
||||
|
||||
call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
|
||||
call SNESGetNumberFunctionEvals(SNES_mech,nfuncs,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
|
||||
call SNESGetIterationNumber(SNES_mech,PETScIter,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief Grid solver for mechanics: Spectral Polarisation
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module grid_mechanical_spectral_polarisation
|
||||
module grid_mechanical_spectral_polarization
|
||||
#include <petsc/finclude/petscsnes.h>
|
||||
#include <petsc/finclude/petscdmda.h>
|
||||
use PETScDMDA
|
||||
|
|
@ -16,6 +16,7 @@ module grid_mechanical_spectral_polarisation
|
|||
use prec
|
||||
use parallelization
|
||||
use CLI
|
||||
use misc
|
||||
use IO
|
||||
use HDF5
|
||||
use HDF5_utilities
|
||||
|
|
@ -56,9 +57,9 @@ module grid_mechanical_spectral_polarisation
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! PETSc data
|
||||
DM :: da
|
||||
SNES :: SNES_mechanical
|
||||
Vec :: solution_vec
|
||||
DM :: DM_mech
|
||||
SNES :: SNES_mech
|
||||
Vec :: FandF_tau_PETSc
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! common pointwise data
|
||||
|
|
@ -93,28 +94,24 @@ module grid_mechanical_spectral_polarisation
|
|||
err_curl, & !< RMS of curl of F
|
||||
err_div !< RMS of div of P
|
||||
|
||||
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>14) && !defined(PETSC_HAVE_MPI_F90MODULE_VISIBILITY)
|
||||
type(MPI_Status) :: status
|
||||
#else
|
||||
integer, dimension(MPI_STATUS_SIZE) :: status
|
||||
#endif
|
||||
|
||||
integer :: &
|
||||
totalIter = 0 !< total iteration in current increment
|
||||
|
||||
public :: &
|
||||
grid_mechanical_spectral_polarisation_init, &
|
||||
grid_mechanical_spectral_polarisation_solution, &
|
||||
grid_mechanical_spectral_polarisation_forward, &
|
||||
grid_mechanical_spectral_polarisation_updateCoords, &
|
||||
grid_mechanical_spectral_polarisation_restartWrite
|
||||
grid_mechanical_spectral_polarization_init, &
|
||||
grid_mechanical_spectral_polarization_solution, &
|
||||
grid_mechanical_spectral_polarization_forward, &
|
||||
grid_mechanical_spectral_polarization_updateCoords, &
|
||||
grid_mechanical_spectral_polarization_restartWrite
|
||||
|
||||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all necessary fields and fills them with data, potentially from restart info
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_init()
|
||||
subroutine grid_mechanical_spectral_polarization_init(num_grid)
|
||||
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: P
|
||||
PetscErrorCode :: err_PETSc
|
||||
|
|
@ -123,13 +120,15 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
FandF_tau, & ! overall pointer to solution data
|
||||
F, & ! specific (sub)pointer
|
||||
F_tau ! specific (sub)pointer
|
||||
PetscInt, dimension(0:worldsize-1) :: localK
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
real(pREAL), dimension(3,3,product(cells(1:2))*cells3) :: temp33n
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
character(len=pSTRLEN) :: &
|
||||
extmsg = ''
|
||||
num_grid_fft,&
|
||||
num_grid_mech
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print '(/,1x,a)', '<<<+- grid_mechanical_spectral_polarization init -+>>>'; flush(IO_STDOUT)
|
||||
|
|
@ -137,41 +136,42 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
print '(/,1x,a)', 'P. Shanthraj et al., International Journal of Plasticity 66:31–45, 2015'
|
||||
print '( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2014.02.006'
|
||||
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
|
||||
num_grid_mech => num_grid%get_dict('mechanical',defaultVal=emptyDict)
|
||||
|
||||
num%update_gamma = num_grid%get_asBool('update_gamma', defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid%get_asReal('eps_div_atol', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid%get_asReal('eps_div_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_curl_atol = num_grid%get_asReal('eps_curl_atol', defaultVal=1.0e-10_pREAL)
|
||||
num%eps_curl_rtol = num_grid%get_asReal('eps_curl_rtol', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid%get_asReal('eps_stress_atol',defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid%get_asReal('eps_stress_rtol',defaultVal=1.0e-3_pREAL)
|
||||
num%itmin = num_grid%get_asInt ('itmin', defaultVal=1)
|
||||
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
|
||||
num%alpha = num_grid%get_asReal('alpha', defaultVal=1.0_pREAL)
|
||||
num%beta = num_grid%get_asReal('beta', defaultVal=1.0_pREAL)
|
||||
num%itmin = num_grid_mech%get_asInt('N_iter_min',defaultVal=1)
|
||||
num%itmax = num_grid_mech%get_asInt('N_iter_max',defaultVal=100)
|
||||
num%update_gamma = num_grid_mech%get_asBool('update_gamma',defaultVal=.false.)
|
||||
num%eps_div_atol = num_grid_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-4_pREAL)
|
||||
num%eps_div_rtol = num_grid_mech%get_asReal('eps_rel_div(P)', defaultVal=5.0e-4_pREAL)
|
||||
num%eps_curl_atol = num_grid_mech%get_asReal('eps_abs_curl(F)',defaultVal=1.0e-10_pREAL)
|
||||
num%eps_curl_rtol = num_grid_mech%get_asReal('eps_rel_curl(F)',defaultVal=5.0e-4_pREAL)
|
||||
num%eps_stress_atol = num_grid_mech%get_asReal('eps_abs_P', defaultVal=1.0e3_pREAL)
|
||||
num%eps_stress_rtol = num_grid_mech%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
num%alpha = num_grid_mech%get_asReal('alpha', defaultVal=1.0_pREAL)
|
||||
num%beta = num_grid_mech%get_asReal('beta', defaultVal=1.0_pREAL)
|
||||
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_atol'
|
||||
if (num%eps_div_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_div_rtol'
|
||||
if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_atol'
|
||||
if (num%eps_curl_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_curl_rtol'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_atol'
|
||||
if (num%eps_stress_rtol < 0.0_pREAL) extmsg = trim(extmsg)//' eps_stress_rtol'
|
||||
if (num%itmax <= 1) extmsg = trim(extmsg)//' itmax'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' itmin'
|
||||
extmsg = ''
|
||||
if (num%eps_div_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_div(P)'
|
||||
if (num%eps_div_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_div(P)'
|
||||
if (num%eps_curl_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_curl(F)'
|
||||
if (num%eps_curl_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_curl(F)'
|
||||
if (num%eps_stress_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_P'
|
||||
if (num%eps_stress_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_P'
|
||||
if (num%alpha <= 0.0_pREAL .or. num%alpha > 2.0_pREAL) extmsg = trim(extmsg)//' alpha'
|
||||
if (num%beta < 0.0_pREAL .or. num%beta > 2.0_pREAL) extmsg = trim(extmsg)//' beta'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
if (num%itmin > num%itmax .or. num%itmin < 1) extmsg = trim(extmsg)//' N_iter_min'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type ngmres',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type ngmres '//num_grid_mech%get_asStr('PETSc_options',defaultVal=''), &
|
||||
'mechanical_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -183,41 +183,40 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
call SNESCreate(PETSC_COMM_WORLD,SNES_mechanical,err_PETSc)
|
||||
call SNESCreate(PETSC_COMM_WORLD,SNES_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_mechanical,'mechanical_',err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_mech,'mechanical_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(cells3,pPetscInt)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
call MPI_Allgather(int(cells3,pPetscInt),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
cells3_global,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call DMDACreate3d(PETSC_COMM_WORLD, &
|
||||
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
|
||||
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
|
||||
int(cells(1),pPetscInt),int(cells(2),pPetscInt),int(cells(3),pPetscInt), & ! global cells
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
18_pPetscInt, 0_pPetscInt, & ! #dof (2xtensor), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],localK, & ! local cells
|
||||
da,err_PETSc) ! handle, error
|
||||
int(cells(1),pPETSCINT),int(cells(2),pPETSCINT),int(cells(3),pPETSCINT), & ! global cells
|
||||
1_pPETSCINT, 1_pPETSCINT, int(worldsize,pPETSCINT), &
|
||||
18_pPETSCINT, 0_pPETSCINT, & ! #dof (2xtensor), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPETSCINT)],[int(cells(2),pPETSCINT)],int(cells3_global,pPETSCINT), & ! local cells
|
||||
DM_mech,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetFromOptions(da,err_PETSc)
|
||||
call DMsetFromOptions(DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetUp(da,err_PETSc)
|
||||
call DMsetUp(DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMcreateGlobalVector(da,solution_vec,err_PETSc) ! global solution vector (cells x 18, i.e. every def grad tensor)
|
||||
call DMcreateGlobalVector(DM_mech,FandF_tau_PETSc,err_PETSc) ! global solution vector (cells x 18, i.e. every def grad tensor)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASNESsetFunctionLocal(da,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
call DMDASNESsetFunctionLocal(DM_mech,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESsetConvergenceTest(SNES_mechanical,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
|
||||
call SNESsetConvergenceTest(SNES_mech,converged,PETSC_NULL_SNES,PETSC_NULL_FUNCTION,err_PETSc) ! specify custom convergence check function "converged"
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(SNES_mechanical,da,err_PETSc)
|
||||
call SNESSetDM(SNES_mech,DM_mech,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESsetFromOptions(SNES_mechanical,err_PETSc) ! pull it all together with additional CLI arguments
|
||||
call SNESsetFromOptions(SNES_mech,err_PETSc) ! pull it all together with additional CLI arguments
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init fields
|
||||
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc) ! places pointer on PETSc data
|
||||
call DMDAVecGetArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) ! places pointer on PETSc data
|
||||
CHKERRQ(err_PETSc)
|
||||
F => FandF_tau(0: 8,:,:,:)
|
||||
F_tau => FandF_tau(9:17,:,:,:)
|
||||
|
|
@ -261,7 +260,7 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
call utilities_constitutiveResponse(P,P_av,C_volAvg,C_minMaxAvg, & ! stress field, stress avg, global average of stiffness and (min+max)/2
|
||||
reshape(F,shape(F_lastInc)), & ! target F
|
||||
0.0_pREAL) ! time increment
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc) ! deassociate pointer
|
||||
call DMDAVecRestoreArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc) ! deassociate pointer
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
restartRead2: if (CLI_restartInc > 0) then
|
||||
|
|
@ -286,13 +285,13 @@ subroutine grid_mechanical_spectral_polarisation_init()
|
|||
C_scale = C_minMaxAvg
|
||||
S_scale = math_invSym3333(C_minMaxAvg)
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_init
|
||||
end subroutine grid_mechanical_spectral_polarization_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief solution for the Polarisation scheme with internal iterations
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(solution)
|
||||
function grid_mechanical_spectral_polarization_solution(incInfoIn) result(solution)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! input data for solution
|
||||
|
|
@ -316,9 +315,9 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
|
|||
S_scale = math_invSym3333(C_minMaxAvg)
|
||||
end if
|
||||
|
||||
call SNESSolve(SNES_mechanical,PETSC_NULL_VEC,solution_vec,err_PETSc)
|
||||
call SNESSolve(SNES_mech,PETSC_NULL_VEC,FandF_tau_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_mechanical,reason,err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_mech,reason,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
solution%converged = reason > 0
|
||||
|
|
@ -327,14 +326,14 @@ function grid_mechanical_spectral_polarisation_solution(incInfoIn) result(soluti
|
|||
terminallyIll = .false.
|
||||
P_aim = merge(P_av,P_aim,params%stress_mask)
|
||||
|
||||
end function grid_mechanical_spectral_polarisation_solution
|
||||
end function grid_mechanical_spectral_polarization_solution
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forwarding routine
|
||||
!> @details find new boundary conditions and best F estimate for end of current timestep
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
|
||||
subroutine grid_mechanical_spectral_polarization_forward(cutBack,guess,Delta_t,Delta_t_old,t_remaining,&
|
||||
deformation_BC,stress_BC,rotation_BC)
|
||||
|
||||
logical, intent(in) :: &
|
||||
|
|
@ -355,7 +354,7 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
|
|||
real(pREAL), dimension(3,3) :: F_lambda33
|
||||
|
||||
|
||||
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
F => FandF_tau(0: 8,:,:,:)
|
||||
F_tau => FandF_tau(9:17,:,:,:)
|
||||
|
|
@ -403,11 +402,11 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
|
|||
if (stress_BC%myType=='dot_P') P_aim = P_aim &
|
||||
+ merge(.0_pREAL,stress_BC%values,stress_BC%mask)*Delta_t
|
||||
|
||||
F = reshape(utilities_forwardField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
|
||||
F = reshape(utilities_forwardTensorField(Delta_t,F_lastInc,Fdot, & ! estimate of F at end of time+Delta_t that matches rotated F_aim on average
|
||||
rotation_BC%rotate(F_aim,active=.true.)),&
|
||||
[9,cells(1),cells(2),cells3])
|
||||
if (guess) then
|
||||
F_tau = reshape(Utilities_forwardField(Delta_t,F_tau_lastInc,F_taudot), &
|
||||
F_tau = reshape(Utilities_forwardTensorField(Delta_t,F_tau_lastInc,F_taudot), &
|
||||
[9,cells(1),cells(2),cells3]) ! does not have any average value as boundary condition
|
||||
else
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
|
||||
|
|
@ -419,7 +418,7 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
|
|||
end do; end do; end do
|
||||
end if
|
||||
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -428,36 +427,36 @@ subroutine grid_mechanical_spectral_polarisation_forward(cutBack,guess,Delta_t,D
|
|||
params%rotation_BC = rotation_BC
|
||||
params%Delta_t = Delta_t
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_forward
|
||||
end subroutine grid_mechanical_spectral_polarization_forward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Update coordinates
|
||||
!> @brief Update coordinates.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_updateCoords
|
||||
subroutine grid_mechanical_spectral_polarization_updateCoords()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau
|
||||
|
||||
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call utilities_updateCoords(FandF_tau(0:8,:,:,:))
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
|
||||
call utilities_updateCoords(reshape(FandF_tau(0:8,:,:,:),[3,3,size(FandF_tau,2),size(FandF_tau,3),size(FandF_tau,4)]))
|
||||
call DMDAVecRestoreArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_updateCoords
|
||||
end subroutine grid_mechanical_spectral_polarization_updateCoords
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_mechanical_spectral_polarisation_restartWrite
|
||||
subroutine grid_mechanical_spectral_polarization_restartWrite()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(:,:,:,:), pointer :: FandF_tau, F, F_tau
|
||||
|
||||
call DMDAVecGetArrayF90(da,solution_vec,FandF_tau,err_PETSc)
|
||||
call DMDAVecGetArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
F => FandF_tau(0: 8,:,:,:)
|
||||
F_tau => FandF_tau(9:17,:,:,:)
|
||||
|
|
@ -489,10 +488,10 @@ subroutine grid_mechanical_spectral_polarisation_restartWrite
|
|||
call HDF5_closeFile(fileHandle)
|
||||
end if
|
||||
|
||||
call DMDAVecRestoreArrayF90(da,solution_vec,FandF_tau,err_PETSc)
|
||||
call DMDAVecRestoreArrayReadF90(DM_mech,FandF_tau_PETSc,FandF_tau,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_mechanical_spectral_polarisation_restartWrite
|
||||
end subroutine grid_mechanical_spectral_polarization_restartWrite
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -577,9 +576,9 @@ subroutine formResidual(residual_subdomain, FandF_tau, &
|
|||
call MPI_Allreduce(MPI_IN_PLACE,F_av,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
|
||||
call SNESGetNumberFunctionEvals(SNES_mechanical,nfuncs,err_PETSc)
|
||||
call SNESGetNumberFunctionEvals(SNES_mech,nfuncs,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetIterationNumber(SNES_mechanical,PETScIter,err_PETSc)
|
||||
call SNESGetIterationNumber(SNES_mech,PETScIter,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (nfuncs == 0 .and. PETScIter == 0) totalIter = -1 ! new increment
|
||||
|
|
@ -645,4 +644,4 @@ subroutine formResidual(residual_subdomain, FandF_tau, &
|
|||
|
||||
end subroutine formResidual
|
||||
|
||||
end module grid_mechanical_spectral_polarisation
|
||||
end module grid_mechanical_spectral_polarization
|
||||
|
|
@ -16,6 +16,7 @@ module grid_thermal_spectral
|
|||
use prec
|
||||
use parallelization
|
||||
use IO
|
||||
use misc
|
||||
use CLI
|
||||
use HDF5_utilities
|
||||
use HDF5
|
||||
|
|
@ -46,9 +47,8 @@ module grid_thermal_spectral
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! PETSc data
|
||||
SNES :: SNES_thermal
|
||||
Vec :: solution_vec
|
||||
Vec :: T_PETSc
|
||||
real(pREAL), dimension(:,:,:), allocatable :: &
|
||||
T, & !< field of current temperature
|
||||
T_lastInc, & !< field of previous temperature
|
||||
T_stagInc, & !< field of staggered temperature
|
||||
dotT_lastInc
|
||||
|
|
@ -67,20 +67,26 @@ module grid_thermal_spectral
|
|||
contains
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all neccessary fields and fills them with data
|
||||
!> @brief Allocate all necessary fields and fill them with data, potentially from restart info.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_thermal_spectral_init()
|
||||
subroutine grid_thermal_spectral_init(num_grid)
|
||||
|
||||
PetscInt, dimension(0:worldsize-1) :: localK
|
||||
integer :: i, j, k, ce
|
||||
DM :: thermal_grid
|
||||
real(pREAL), dimension(:,:,:), pointer :: T_PETSc
|
||||
type(tDict), pointer, intent(in) :: num_grid
|
||||
|
||||
integer(MPI_INTEGER_KIND), dimension(0:worldsize-1) :: cells3_global
|
||||
integer :: ce
|
||||
DM :: DM_thermal
|
||||
real(pREAL), dimension(:,:,:), pointer :: T ! 0-indexed
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscErrorCode :: err_PETSc
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(1,product(cells(1:2))*cells3) :: tempN
|
||||
type(tDict), pointer :: &
|
||||
num_grid
|
||||
num_grid_thermal
|
||||
character(len=:), allocatable :: &
|
||||
extmsg, &
|
||||
petsc_options
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- grid_thermal_spectral init -+>>>'
|
||||
|
||||
|
|
@ -91,29 +97,24 @@ subroutine grid_thermal_spectral_init()
|
|||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! read numerical parameters and do sanity checks
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
num%itmax = num_grid%get_asInt ('itmax', defaultVal=250)
|
||||
num%eps_thermal_atol = num_grid%get_asReal('eps_thermal_atol',defaultVal=1.0e-2_pREAL)
|
||||
num%eps_thermal_rtol = num_grid%get_asReal('eps_thermal_rtol',defaultVal=1.0e-6_pREAL)
|
||||
num_grid_thermal => num_grid%get_dict('thermal',defaultVal=emptyDict)
|
||||
|
||||
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
|
||||
if (num%eps_thermal_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_atol')
|
||||
if (num%eps_thermal_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_thermal_rtol')
|
||||
num%itmax = num_grid_thermal%get_asInt('N_iter_max', defaultVal=100)
|
||||
num%eps_thermal_atol = num_grid_thermal%get_asReal('eps_abs_T', defaultVal=1.0e-2_pREAL)
|
||||
num%eps_thermal_rtol = num_grid_thermal%get_asReal('eps_rel_T', defaultVal=1.0e-6_pREAL)
|
||||
|
||||
extmsg = ''
|
||||
if (num%eps_thermal_atol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_T'
|
||||
if (num%eps_thermal_rtol <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_T'
|
||||
if (num%itmax < 1) extmsg = trim(extmsg)//' N_iter_max'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set default and user defined options for PETSc
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-thermal_snes_type newtonls -thermal_snes_mf &
|
||||
&-thermal_snes_ksp_ew -thermal_ksp_type fgmres',err_PETSc)
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls -snes_mf -snes_ksp_ew -ksp_type fgmres '// &
|
||||
num_grid_thermal%get_asStr('PETSc_options',defaultVal=''), 'thermal_')
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_grid%get_asStr('petsc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init fields
|
||||
T = discretization_grid_getInitialCondition('T')
|
||||
T_lastInc = T
|
||||
T_stagInc = T
|
||||
dotT_lastInc = 0.0_pREAL * T
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize solver specific parts of PETSc
|
||||
|
|
@ -121,32 +122,33 @@ subroutine grid_thermal_spectral_init()
|
|||
CHKERRQ(err_PETSc)
|
||||
call SNESSetOptionsPrefix(SNES_thermal,'thermal_',err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
localK = 0_pPetscInt
|
||||
localK(worldrank) = int(cells3,pPetscInt)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,localK,worldsize,MPI_INTEGER,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
call MPI_Allgather(int(cells3,pPETSCINT),1_MPI_INTEGER_KIND,MPI_INTEGER,&
|
||||
cells3_global,1_MPI_INTEGER_KIND,MPI_INTEGER,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
call DMDACreate3D(PETSC_COMM_WORLD, &
|
||||
DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, DM_BOUNDARY_NONE, & ! cut off stencil at boundary
|
||||
DMDA_STENCIL_BOX, & ! Moore (26) neighborhood around central point
|
||||
int(cells(1),pPetscInt),int(cells(2),pPetscInt),int(cells(3),pPetscInt), & ! global cells
|
||||
1_pPetscInt, 1_pPetscInt, int(worldsize,pPetscInt), &
|
||||
1_pPetscInt, 0_pPetscInt, & ! #dof (T, scalar), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPetscInt)],[int(cells(2),pPetscInt)],localK, & ! local cells
|
||||
thermal_grid,err_PETSc) ! handle, error
|
||||
int(cells(1),pPETSCINT),int(cells(2),pPETSCINT),int(cells(3),pPETSCINT), & ! global cells
|
||||
1_pPETSCINT, 1_pPETSCINT, int(worldsize,pPETSCINT), &
|
||||
1_pPETSCINT, 0_pPETSCINT, & ! #dof (T, scalar), ghost boundary width (domain overlap)
|
||||
[int(cells(1),pPETSCINT)],[int(cells(2),pPETSCINT)],int(cells3_global,pPETSCINT), & ! local cells
|
||||
DM_thermal,err_PETSc) ! handle, error
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetFromOptions(thermal_grid,err_PETSc)
|
||||
call DMsetFromOptions(DM_thermal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMsetUp(thermal_grid,err_PETSc)
|
||||
call DMsetUp(DM_thermal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMCreateGlobalVector(thermal_grid,solution_vec,err_PETSc) ! global solution vector (cells x 1, i.e. every def grad tensor)
|
||||
call DMCreateGlobalVector(DM_thermal,T_PETSc,err_PETSc) ! global solution vector (cells x 1, i.e. every def grad tensor)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDASNESSetFunctionLocal(thermal_grid,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
call DMDASNESSetFunctionLocal(DM_thermal,INSERT_VALUES,formResidual,PETSC_NULL_SNES,err_PETSc) ! residual vector of same shape as solution vector
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetDM(SNES_thermal,thermal_grid,err_PETSc)
|
||||
call SNESSetDM(SNES_thermal,DM_thermal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESSetFromOptions(SNES_thermal,err_PETSc) ! pull it all together with additional CLI arguments
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
call DMDAVecGetArrayF90(DM_thermal,T_PETSc,T,err_PETSc) ! returns 0-indexed T
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
restartRead: if (CLI_restartInc > 0) then
|
||||
print'(/,1x,a,1x,i0)', 'loading restart data of increment', CLI_restartInc
|
||||
|
|
@ -158,20 +160,20 @@ subroutine grid_thermal_spectral_init()
|
|||
T = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
call HDF5_read(tempN,groupHandle,'T_lastInc',.false.)
|
||||
T_lastInc = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
T_stagInc = T_lastInc
|
||||
call HDF5_read(tempN,groupHandle,'dotT_lastInc',.false.)
|
||||
dotT_lastInc = reshape(tempN,[cells(1),cells(2),cells3])
|
||||
else
|
||||
T = discretization_grid_getInitialCondition('T')
|
||||
T_lastInc = T(0:,0:,0:)
|
||||
T_stagInc = T_lastInc
|
||||
dotT_lastInc = 0.0_pREAL * T_lastInc
|
||||
end if restartRead
|
||||
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1, cells(1)
|
||||
ce = ce + 1
|
||||
call homogenization_thermal_setField(T(i,j,k),0.0_pREAL,ce)
|
||||
end do; end do; end do
|
||||
call homogenization_thermal_setField(reshape(T,[product(cells(1:2))*cells3]), &
|
||||
[(0.0_pReal, ce = 1,product(cells(1:2))*cells3)])
|
||||
|
||||
call DMDAVecGetArrayF90(thermal_grid,solution_vec,T_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
T_PETSc = T
|
||||
call DMDAVecRestoreArrayF90(thermal_grid,solution_vec,T_PETSc,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_thermal,T_PETSc,T,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
call updateReference()
|
||||
|
|
@ -186,53 +188,50 @@ function grid_thermal_spectral_solution(Delta_t) result(solution)
|
|||
|
||||
real(pREAL), intent(in) :: &
|
||||
Delta_t !< increment in time for current solution
|
||||
integer :: i, j, k, ce
|
||||
|
||||
type(tSolutionState) :: solution
|
||||
PetscInt :: devNull
|
||||
PetscReal :: T_min, T_max, stagNorm
|
||||
|
||||
DM :: DM_thermal
|
||||
real(pREAL), dimension(:,:,:), pointer :: T ! 0-indexed
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
PetscErrorCode :: err_PETSc
|
||||
SNESConvergedReason :: reason
|
||||
|
||||
solution%converged = .false.
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! set module wide availabe data
|
||||
params%Delta_t = Delta_t
|
||||
|
||||
call SNESSolve(SNES_thermal,PETSC_NULL_VEC,solution_vec,err_PETSc)
|
||||
call SNESSolve(SNES_thermal,PETSC_NULL_VEC,T_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call SNESGetConvergedReason(SNES_thermal,reason,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (reason < 1) then
|
||||
solution%converged = .false.
|
||||
solution%iterationsNeeded = num%itmax
|
||||
else
|
||||
solution%converged = .true.
|
||||
solution%iterationsNeeded = totalIter
|
||||
end if
|
||||
solution%converged = reason > 0
|
||||
solution%iterationsNeeded = merge(totalIter,num%itmax,solution%converged)
|
||||
|
||||
call SNESGetDM(SNES_thermal,DM_thermal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_thermal,T_PETSc,T,err_PETSc) ! returns 0-indexed T
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
T_min = minval(T)
|
||||
T_max = maxval(T)
|
||||
stagNorm = maxval(abs(T - T_stagInc))
|
||||
call MPI_Allreduce(MPI_IN_PLACE,stagNorm,1_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_MAX,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
solution%stagConverged = stagNorm < max(num%eps_thermal_atol, num%eps_thermal_rtol*maxval(T))
|
||||
solution%stagConverged = stagNorm < max(num%eps_thermal_atol, num%eps_thermal_rtol*T_max)
|
||||
call MPI_Allreduce(MPI_IN_PLACE,solution%stagConverged,1_MPI_INTEGER_KIND,MPI_LOGICAL,MPI_LAND,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
T_stagInc = T
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! updating thermal state
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
|
||||
ce = ce + 1
|
||||
call homogenization_thermal_setField(T(i,j,k),(T(i,j,k)-T_lastInc(i,j,k))/params%Delta_t,ce)
|
||||
end do; end do; end do
|
||||
call homogenization_thermal_setField(reshape(T,[product(cells(1:2))*cells3]), &
|
||||
reshape(T-T_lastInc,[product(cells(1:2))*cells3])/params%Delta_t)
|
||||
|
||||
call VecMin(solution_vec,devNull,T_min,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call VecMax(solution_vec,devNull,T_max,err_PETSc)
|
||||
call DMDAVecRestoreArrayF90(DM_thermal,T_PETSc,T,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (solution%converged) &
|
||||
print'(/,1x,a)', '... thermal conduction converged ..................................'
|
||||
print'(/,1x,a,f8.4,2x,f8.4,2x,f8.4)', 'Minimum|Maximum|Delta Temperature / K = ', T_min, T_max, stagNorm
|
||||
|
|
@ -243,58 +242,53 @@ end function grid_thermal_spectral_solution
|
|||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief forwarding routine
|
||||
!> @brief Set DAMASK data to current solver status.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_thermal_spectral_forward(cutBack)
|
||||
|
||||
logical, intent(in) :: cutBack
|
||||
|
||||
integer :: i, j, k, ce
|
||||
DM :: dm_local
|
||||
real(pREAL), dimension(:,:,:), pointer :: T_PETSc
|
||||
DM :: DM_thermal
|
||||
real(pREAL), dimension(:,:,:), pointer :: T ! 0-indexed
|
||||
PetscErrorCode :: err_PETSc
|
||||
|
||||
|
||||
call SNESGetDM(SNES_thermal,DM_thermal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(DM_thermal,T_PETSc,T,err_PETSc) ! returns 0-indexed T
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
if (cutBack) then
|
||||
call homogenization_thermal_setField(reshape(T_lastInc,[product(cells(1:2))*cells3]), &
|
||||
reshape(dotT_lastInc,[product(cells(1:2))*cells3]))
|
||||
T = T_lastInc
|
||||
T_stagInc = T_lastInc
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! reverting thermal field state
|
||||
call SNESGetDM(SNES_thermal,dm_local,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(dm_local,solution_vec,T_PETSc,err_PETSc) !< get the data out of PETSc to work with
|
||||
CHKERRQ(err_PETSc)
|
||||
T_PETSc = T
|
||||
call DMDAVecRestoreArrayF90(dm_local,solution_vec,T_PETSc,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
|
||||
ce = ce + 1
|
||||
call homogenization_thermal_setField(T(i,j,k),dotT_lastInc(i,j,k),ce)
|
||||
end do; end do; end do
|
||||
else
|
||||
dotT_lastInc = (T - T_lastInc)/params%Delta_t
|
||||
T_lastInc = T
|
||||
call updateReference()
|
||||
end if
|
||||
|
||||
call DMDAVecRestoreArrayF90(DM_thermal,T_PETSc,T,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_thermal_spectral_forward
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Write current solver and constitutive data for restart to file.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine grid_thermal_spectral_restartWrite
|
||||
subroutine grid_thermal_spectral_restartWrite()
|
||||
|
||||
PetscErrorCode :: err_PETSc
|
||||
DM :: dm_local
|
||||
DM :: DM_thermal
|
||||
integer(HID_T) :: fileHandle, groupHandle
|
||||
real(pREAL), dimension(:,:,:), pointer :: T
|
||||
real(pREAL), dimension(:,:,:), pointer :: T ! 0-indexed
|
||||
|
||||
call SNESGetDM(SNES_thermal,dm_local,err_PETSc);
|
||||
|
||||
call SNESGetDM(SNES_thermal,DM_thermal,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call DMDAVecGetArrayF90(dm_local,solution_vec,T,err_PETSc);
|
||||
call DMDAVecGetArrayReadF90(DM_thermal,T_PETSc,T,err_PETSc) ! returns 0-indexed T
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
print'(1x,a)', 'saving thermal solver data required for restart'; flush(IO_STDOUT)
|
||||
|
|
@ -307,13 +301,12 @@ subroutine grid_thermal_spectral_restartWrite
|
|||
call HDF5_closeGroup(groupHandle)
|
||||
call HDF5_closeFile(fileHandle)
|
||||
|
||||
call DMDAVecRestoreArrayF90(dm_local,solution_vec,T,err_PETSc);
|
||||
call DMDAVecRestoreArrayReadF90(DM_thermal,T_PETSc,T,err_PETSc);
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
end subroutine grid_thermal_spectral_restartWrite
|
||||
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Construct the residual vector.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -332,7 +325,7 @@ subroutine formResidual(residual_subdomain,x_scal,r,dummy,err_PETSc)
|
|||
real(pREAL), dimension(3,cells(1),cells(2),cells3) :: vectorField
|
||||
|
||||
|
||||
T = x_scal
|
||||
associate(T => x_scal)
|
||||
vectorField = utilities_ScalarGradient(T)
|
||||
ce = 0
|
||||
do k = 1, cells3; do j = 1, cells(2); do i = 1,cells(1)
|
||||
|
|
@ -350,6 +343,7 @@ subroutine formResidual(residual_subdomain,x_scal,r,dummy,err_PETSc)
|
|||
|
||||
r = T &
|
||||
- utilities_GreenConvolution(r, K_ref, mu_ref, params%Delta_t)
|
||||
end associate
|
||||
err_PETSc = 0
|
||||
|
||||
end subroutine formResidual
|
||||
|
|
|
|||
|
|
@ -100,12 +100,18 @@ module spectral_utilities
|
|||
enum, bind(c); enumerator :: &
|
||||
DERIVATIVE_CONTINUOUS_ID, &
|
||||
DERIVATIVE_CENTRAL_DIFF_ID, &
|
||||
DERIVATIVE_FWBW_DIFF_ID
|
||||
DERIVATIVE_FWBW_DIFF_ID, &
|
||||
DIVERGENCE_CORRECTION_NONE_ID, &
|
||||
DIVERGENCE_CORRECTION_SIZE_ID, &
|
||||
DIVERGENCE_CORRECTION_SIZE_GRID_ID
|
||||
end enum
|
||||
|
||||
integer(kind(DERIVATIVE_CONTINUOUS_ID)) :: &
|
||||
spectral_derivative_ID
|
||||
|
||||
integer(kind(DIVERGENCE_CORRECTION_NONE_ID)) :: &
|
||||
divergence_correction_ID
|
||||
|
||||
public :: &
|
||||
spectral_utilities_init, &
|
||||
utilities_updateGamma, &
|
||||
|
|
@ -118,7 +124,7 @@ module spectral_utilities
|
|||
utilities_maskedCompliance, &
|
||||
utilities_constitutiveResponse, &
|
||||
utilities_calculateRate, &
|
||||
utilities_forwardField, &
|
||||
utilities_forwardTensorField, &
|
||||
utilities_updateCoords
|
||||
|
||||
contains
|
||||
|
|
@ -146,8 +152,9 @@ subroutine spectral_utilities_init()
|
|||
vectorSize = 3_C_INTPTR_T, &
|
||||
tensorSize = 9_C_INTPTR_T
|
||||
type(tDict) , pointer :: &
|
||||
num_grid
|
||||
|
||||
num_solver, &
|
||||
num_grid, &
|
||||
num_grid_fft
|
||||
|
||||
print'(/,1x,a)', '<<<+- spectral_utilities init -+>>>'
|
||||
|
||||
|
|
@ -163,8 +170,10 @@ subroutine spectral_utilities_init()
|
|||
print'( 1x,a)', 'P. Shanthraj et al., Handbook of Mechanics of Materials, 2019'
|
||||
print'( 1x,a)', 'https://doi.org/10.1007/978-981-10-6855-3_80'
|
||||
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_grid => num_solver%get_dict('grid',defaultVal=emptyDict)
|
||||
num_grid_fft => num_grid%get_dict('FFT',defaultVal=emptyDict)
|
||||
|
||||
num_grid => config_numerics%get_dict('grid',defaultVal=emptyDict)
|
||||
call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,&
|
||||
|
|
@ -174,13 +183,21 @@ subroutine spectral_utilities_init()
|
|||
cells1Red = cells(1)/2 + 1
|
||||
wgt = real(product(cells),pREAL)**(-1)
|
||||
|
||||
num%memory_efficient = num_grid%get_asInt('memory_efficient', defaultVal=1) > 0 ! ToDo: should be logical in YAML file
|
||||
num%divergence_correction = num_grid%get_asInt('divergence_correction', defaultVal=2)
|
||||
num%memory_efficient = num_grid_fft%get_asBool('memory_efficient', defaultVal=.true.)
|
||||
|
||||
if (num%divergence_correction < 0 .or. num%divergence_correction > 2) &
|
||||
call IO_error(301,ext_msg='divergence_correction')
|
||||
select case (num_grid_fft%get_asStr('divergence_correction',defaultVal='grid+size'))
|
||||
case ('none')
|
||||
divergence_correction_ID = DIVERGENCE_CORRECTION_NONE_ID
|
||||
case ('size')
|
||||
divergence_correction_ID = DIVERGENCE_CORRECTION_SIZE_ID
|
||||
case ('grid+size', 'size+grid')
|
||||
divergence_correction_ID = DIVERGENCE_CORRECTION_SIZE_GRID_ID
|
||||
case default
|
||||
call IO_error(301,ext_msg=trim(num_grid_fft%get_asStr('divergence_correction')))
|
||||
end select
|
||||
|
||||
select case (num_grid%get_asStr('derivative',defaultVal='continuous'))
|
||||
|
||||
select case (num_grid_fft%get_asStr('derivative',defaultVal='continuous'))
|
||||
case ('continuous')
|
||||
spectral_derivative_ID = DERIVATIVE_CONTINUOUS_ID
|
||||
case ('central_difference')
|
||||
|
|
@ -188,18 +205,18 @@ subroutine spectral_utilities_init()
|
|||
case ('FWBW_difference')
|
||||
spectral_derivative_ID = DERIVATIVE_FWBW_DIFF_ID
|
||||
case default
|
||||
call IO_error(892,ext_msg=trim(num_grid%get_asStr('derivative')))
|
||||
call IO_error(892,ext_msg=trim(num_grid_fft%get_asStr('derivative')))
|
||||
end select
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! scale dimension to calculate either uncorrected, dimension-independent, or dimension- and
|
||||
! resolution-independent divergence
|
||||
if (num%divergence_correction == 1) then
|
||||
if (divergence_correction_ID == DIVERGENCE_CORRECTION_NONE_ID) then
|
||||
do j = 1, 3
|
||||
if (j /= minloc(geomSize,1) .and. j /= maxloc(geomSize,1)) &
|
||||
scaledGeomSize = geomSize/geomSize(j)
|
||||
end do
|
||||
elseif (num%divergence_correction == 2) then
|
||||
elseif (divergence_correction_ID == DIVERGENCE_CORRECTION_SIZE_GRID_ID) then
|
||||
do j = 1, 3
|
||||
if ( j /= int(minloc(geomSize/real(cells,pREAL),1)) &
|
||||
.and. j /= int(maxloc(geomSize/real(cells,pREAL),1))) &
|
||||
|
|
@ -209,24 +226,24 @@ subroutine spectral_utilities_init()
|
|||
scaledGeomSize = geomSize
|
||||
end if
|
||||
|
||||
select case(IO_lc(num_grid%get_asStr('fftw_plan_mode',defaultVal='FFTW_MEASURE')))
|
||||
case('fftw_estimate') ! ordered from slow execution (but fast plan creation) to fast execution
|
||||
select case(IO_lc(num_grid_fft%get_asStr('FFTW_plan_mode',defaultVal='FFTW_MEASURE')))
|
||||
case('fftw_estimate', 'FFTW_ESTIMATE') ! ordered from slow execution (but fast plan creation) to fast execution
|
||||
FFTW_planner_flag = FFTW_ESTIMATE
|
||||
case('fftw_measure')
|
||||
case('fftw_measure', 'FFTW_MEASURE')
|
||||
FFTW_planner_flag = FFTW_MEASURE
|
||||
case('fftw_patient')
|
||||
case('fftw_patient', 'FFTW_PATIENT')
|
||||
FFTW_planner_flag = FFTW_PATIENT
|
||||
case('fftw_exhaustive')
|
||||
case('fftw_exhaustive', 'FFTW_EXHAUSTIVE')
|
||||
FFTW_planner_flag = FFTW_EXHAUSTIVE
|
||||
case default
|
||||
call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid%get_asStr('fftw_plan_mode'))//'"')
|
||||
call IO_warning(47,'using default FFTW_MEASURE instead of "'//trim(num_grid_fft%get_asStr('plan_mode'))//'"')
|
||||
FFTW_planner_flag = FFTW_MEASURE
|
||||
end select
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! general initialization of FFTW (see manual on fftw.org for more details)
|
||||
if (pREAL /= C_DOUBLE .or. kind(1) /= C_INT) error stop 'C and Fortran datatypes do not match'
|
||||
call fftw_set_timelimit(num_grid%get_asReal('fftw_timelimit',defaultVal=300.0_pREAL))
|
||||
call fftw_set_timelimit(num_grid_fft%get_asReal('FFTW_timelimit',defaultVal=300.0_pREAL))
|
||||
|
||||
print'(/,1x,a)', 'FFTW initialized'; flush(IO_STDOUT)
|
||||
|
||||
|
|
@ -657,6 +674,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
|
|||
logical :: errmatinv
|
||||
character(len=pSTRLEN):: formatString
|
||||
|
||||
|
||||
mask_stressVector = .not. reshape(transpose(mask_stress), [9])
|
||||
size_reduced = count(mask_stressVector)
|
||||
if (size_reduced > 0) then
|
||||
|
|
@ -679,6 +697,7 @@ function utilities_maskedCompliance(rot_BC,mask_stress,C)
|
|||
write(formatString, '(i2)') size_reduced
|
||||
formatString = '(/,1x,a,/,'//trim(formatString)//'('//trim(formatString)//'(2x,es9.2,1x)/))'
|
||||
print trim(formatString), 'C * S (load) ', transpose(matmul(c_reduced,s_reduced))
|
||||
print trim(formatString), 'C (load) ', transpose(c_reduced)
|
||||
print trim(formatString), 'S (load) ', transpose(s_reduced)
|
||||
if (errmatinv) error stop 'matrix inversion error'
|
||||
end if
|
||||
|
|
@ -847,7 +866,7 @@ end function utilities_calculateRate
|
|||
!> @brief forwards a field with a pointwise given rate, if aim is given,
|
||||
!> ensures that the average matches the aim
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function utilities_forwardField(Delta_t,field_lastInc,rate,aim)
|
||||
function utilities_forwardTensorField(Delta_t,field_lastInc,rate,aim)
|
||||
|
||||
real(pREAL), intent(in) :: &
|
||||
Delta_t !< Delta_t of current step
|
||||
|
|
@ -858,22 +877,22 @@ function utilities_forwardField(Delta_t,field_lastInc,rate,aim)
|
|||
aim !< average field value aim
|
||||
|
||||
real(pREAL), dimension(3,3,cells(1),cells(2),cells3) :: &
|
||||
utilities_forwardField
|
||||
utilities_forwardTensorField
|
||||
real(pREAL), dimension(3,3) :: fieldDiff !< <a + adot*t> - aim
|
||||
integer(MPI_INTEGER_KIND) :: err_MPI
|
||||
|
||||
|
||||
utilities_forwardField = field_lastInc + rate*Delta_t
|
||||
utilities_forwardTensorField = field_lastInc + rate*Delta_t
|
||||
if (present(aim)) then !< correct to match average
|
||||
fieldDiff = sum(sum(sum(utilities_forwardField,dim=5),dim=4),dim=3)*wgt
|
||||
fieldDiff = sum(sum(sum(utilities_forwardTensorField,dim=5),dim=4),dim=3)*wgt
|
||||
call MPI_Allreduce(MPI_IN_PLACE,fieldDiff,9_MPI_INTEGER_KIND,MPI_DOUBLE,MPI_SUM,MPI_COMM_WORLD,err_MPI)
|
||||
if (err_MPI /= 0_MPI_INTEGER_KIND) error stop 'MPI error'
|
||||
fieldDiff = fieldDiff - aim
|
||||
utilities_forwardField = utilities_forwardField &
|
||||
utilities_forwardTensorField = utilities_forwardTensorField &
|
||||
- spread(spread(spread(fieldDiff,3,cells(1)),4,cells(2)),5,cells3)
|
||||
end if
|
||||
|
||||
end function utilities_forwardField
|
||||
end function utilities_forwardTensorField
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
|
|||
|
|
@ -16,7 +16,7 @@ module homogenization
|
|||
use HDF5
|
||||
use HDF5_utilities
|
||||
use result
|
||||
use lattice
|
||||
use crystal
|
||||
|
||||
implicit none(type,external)
|
||||
private
|
||||
|
|
@ -59,15 +59,6 @@ module homogenization
|
|||
real(pREAL), dimension(:,:,:,:,:), allocatable, public :: & !, protected :: &
|
||||
homogenization_dPdF !< tangent of first P--K stress at IP
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
type :: tNumerics
|
||||
integer :: &
|
||||
nMPstate !< materialpoint state loop limit
|
||||
end type tNumerics
|
||||
|
||||
type(tNumerics) :: num
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
interface
|
||||
|
||||
|
|
@ -145,9 +136,8 @@ module homogenization
|
|||
real(pREAL) :: f
|
||||
end function homogenization_f_T
|
||||
|
||||
module subroutine homogenization_thermal_setField(T,dot_T, ce)
|
||||
integer, intent(in) :: ce
|
||||
real(pREAL), intent(in) :: T, dot_T
|
||||
module subroutine homogenization_thermal_setField(T,dot_T)
|
||||
real(pREAL), dimension(:), intent(in) :: T, dot_T
|
||||
end subroutine homogenization_thermal_setField
|
||||
|
||||
module function homogenization_damage_active() result(active)
|
||||
|
|
@ -170,10 +160,8 @@ module homogenization
|
|||
real(pREAL) :: f
|
||||
end function homogenization_f_phi
|
||||
|
||||
module subroutine homogenization_set_phi(phi,ce)
|
||||
integer, intent(in) :: ce
|
||||
real(pREAL), intent(in) :: &
|
||||
phi
|
||||
module subroutine homogenization_set_phi(phi)
|
||||
real(pREAL), dimension(:), intent(in) :: phi
|
||||
end subroutine homogenization_set_phi
|
||||
|
||||
end interface
|
||||
|
|
@ -217,12 +205,6 @@ subroutine homogenization_init()
|
|||
allocate(damageState_h (size(material_name_homogenization)))
|
||||
call parseHomogenization()
|
||||
|
||||
num_homog => config_numerics%get_dict('homogenization',defaultVal=emptyDict)
|
||||
num_homogGeneric => num_homog%get_dict('generic',defaultVal=emptyDict)
|
||||
|
||||
num%nMPstate = num_homogGeneric%get_asInt('nMPstate',defaultVal=10)
|
||||
if (num%nMPstate < 1) call IO_error(301,ext_msg='nMPstate')
|
||||
|
||||
call mechanical_init()
|
||||
call thermal_init()
|
||||
call damage_init()
|
||||
|
|
@ -239,7 +221,6 @@ subroutine homogenization_mechanical_response(Delta_t,cell_start,cell_end)
|
|||
integer, intent(in) :: &
|
||||
cell_start, cell_end
|
||||
integer :: &
|
||||
NiterationMPstate, &
|
||||
co, ce, ho, en
|
||||
logical :: &
|
||||
converged
|
||||
|
|
@ -247,7 +228,7 @@ subroutine homogenization_mechanical_response(Delta_t,cell_start,cell_end)
|
|||
doneAndHappy
|
||||
|
||||
|
||||
!$OMP PARALLEL DO PRIVATE(en,ho,co,NiterationMPstate,converged,doneAndHappy)
|
||||
!$OMP PARALLEL DO PRIVATE(en,ho,co,converged,doneAndHappy)
|
||||
do ce = cell_start, cell_end
|
||||
|
||||
en = material_entry_homogenization(ce)
|
||||
|
|
@ -261,10 +242,7 @@ subroutine homogenization_mechanical_response(Delta_t,cell_start,cell_end)
|
|||
|
||||
doneAndHappy = [.false.,.true.]
|
||||
|
||||
NiterationMPstate = 0
|
||||
convergenceLooping: do while (.not. (terminallyIll .or. doneAndHappy(1)) &
|
||||
.and. NiterationMPstate < num%nMPstate)
|
||||
NiterationMPstate = NiterationMPstate + 1
|
||||
convergenceLooping: do while (.not. (terminallyIll .or. doneAndHappy(1)))
|
||||
|
||||
call mechanical_partition(homogenization_F(1:3,1:3,ce),ce)
|
||||
converged = all([(phase_mechanical_constitutive(Delta_t,co,ce),co=1,homogenization_Nconstituents(ho))])
|
||||
|
|
|
|||
|
|
@ -151,20 +151,19 @@ end function homogenization_f_phi
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Set damage field.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine homogenization_set_phi(phi,ce)
|
||||
module subroutine homogenization_set_phi(phi)
|
||||
|
||||
integer, intent(in) :: ce
|
||||
real(pREAL), intent(in) :: phi
|
||||
real(pREAL), dimension(:), intent(in) :: phi
|
||||
|
||||
integer :: &
|
||||
ho, &
|
||||
en
|
||||
integer :: ho, en, ce
|
||||
|
||||
|
||||
do ce=lbound(phi,1), ubound(phi,1)
|
||||
ho = material_ID_homogenization(ce)
|
||||
en = material_entry_homogenization(ce)
|
||||
damagestate_h(ho)%state(1,en) = phi
|
||||
current(ho)%phi(en) = phi
|
||||
damagestate_h(ho)%state(1,en) = phi(ce)
|
||||
current(ho)%phi(en) = phi(ce)
|
||||
end do
|
||||
|
||||
end subroutine homogenization_set_phi
|
||||
|
||||
|
|
|
|||
|
|
@ -8,7 +8,7 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(homogenization:mechanical) RGC
|
||||
use rotations
|
||||
use lattice
|
||||
use crystal
|
||||
|
||||
type :: tParameters
|
||||
integer, dimension(:), allocatable :: &
|
||||
|
|
@ -108,33 +108,33 @@ module subroutine RGC_init()
|
|||
num_mechanical => num_homogenization%get_dict('mechanical',defaultVal=emptyDict)
|
||||
num_RGC => num_mechanical%get_dict('RGC',defaultVal=emptyDict)
|
||||
|
||||
num%atol = num_RGC%get_asReal('atol', defaultVal=1.0e+4_pREAL)
|
||||
num%rtol = num_RGC%get_asReal('rtol', defaultVal=1.0e-3_pREAL)
|
||||
num%absMax = num_RGC%get_asReal('amax', defaultVal=1.0e+10_pREAL)
|
||||
num%relMax = num_RGC%get_asReal('rmax', defaultVal=1.0e+2_pREAL)
|
||||
num%pPert = num_RGC%get_asReal('perturbpenalty', defaultVal=1.0e-7_pREAL)
|
||||
num%xSmoo = num_RGC%get_asReal('relvantmismatch', defaultVal=1.0e-5_pREAL)
|
||||
num%viscPower = num_RGC%get_asReal('viscositypower', defaultVal=1.0e+0_pREAL)
|
||||
num%viscModus = num_RGC%get_asReal('viscositymodulus', defaultVal=0.0e+0_pREAL)
|
||||
num%refRelaxRate = num_RGC%get_asReal('refrelaxationrate', defaultVal=1.0e-3_pREAL)
|
||||
num%maxdRelax = num_RGC%get_asReal('maxrelaxationrate', defaultVal=1.0e+0_pREAL)
|
||||
num%maxVolDiscr = num_RGC%get_asReal('maxvoldiscrepancy', defaultVal=1.0e-5_pREAL)
|
||||
num%volDiscrMod = num_RGC%get_asReal('voldiscrepancymod', defaultVal=1.0e+12_pREAL)
|
||||
num%volDiscrPow = num_RGC%get_asReal('dicrepancypower', defaultVal=5.0_pREAL)
|
||||
num%atol = num_RGC%get_asReal('eps_abs_P', defaultVal=1.0e+4_pREAL)
|
||||
num%rtol = num_RGC%get_asReal('eps_rel_P', defaultVal=1.0e-3_pREAL)
|
||||
num%absMax = num_RGC%get_asReal('eps_abs_max', defaultVal=1.0e+10_pREAL)
|
||||
num%relMax = num_RGC%get_asReal('eps_rel_max', defaultVal=1.0e+2_pREAL)
|
||||
num%pPert = num_RGC%get_asReal('Delta_a', defaultVal=1.0e-7_pREAL)
|
||||
num%xSmoo = num_RGC%get_asReal('relevant_mismatch', defaultVal=1.0e-5_pREAL)
|
||||
num%viscPower = num_RGC%get_asReal('viscosity_exponent', defaultVal=1.0e+0_pREAL)
|
||||
num%viscModus = num_RGC%get_asReal('viscosity_modulus', defaultVal=0.0e+0_pREAL)
|
||||
num%refRelaxRate = num_RGC%get_asReal('dot_a_ref', defaultVal=1.0e-3_pREAL)
|
||||
num%maxdRelax = num_RGC%get_asReal('dot_a_max', defaultVal=1.0e+0_pREAL)
|
||||
num%maxVolDiscr = num_RGC%get_asReal('Delta_V_max', defaultVal=1.0e-5_pREAL)
|
||||
num%volDiscrMod = num_RGC%get_asReal('Delta_V_modulus', defaultVal=1.0e+12_pREAL)
|
||||
num%volDiscrPow = num_RGC%get_asReal('Delta_V_exponent', defaultVal=5.0_pREAL)
|
||||
|
||||
if (num%atol <= 0.0_pREAL) call IO_error(301,ext_msg='absTol_RGC')
|
||||
if (num%rtol <= 0.0_pREAL) call IO_error(301,ext_msg='relTol_RGC')
|
||||
if (num%absMax <= 0.0_pREAL) call IO_error(301,ext_msg='absMax_RGC')
|
||||
if (num%relMax <= 0.0_pREAL) call IO_error(301,ext_msg='relMax_RGC')
|
||||
if (num%pPert <= 0.0_pREAL) call IO_error(301,ext_msg='pPert_RGC')
|
||||
if (num%xSmoo <= 0.0_pREAL) call IO_error(301,ext_msg='xSmoo_RGC')
|
||||
if (num%viscPower < 0.0_pREAL) call IO_error(301,ext_msg='viscPower_RGC')
|
||||
if (num%viscModus < 0.0_pREAL) call IO_error(301,ext_msg='viscModus_RGC')
|
||||
if (num%refRelaxRate <= 0.0_pREAL) call IO_error(301,ext_msg='refRelaxRate_RGC')
|
||||
if (num%maxdRelax <= 0.0_pREAL) call IO_error(301,ext_msg='maxdRelax_RGC')
|
||||
if (num%maxVolDiscr <= 0.0_pREAL) call IO_error(301,ext_msg='maxVolDiscr_RGC')
|
||||
if (num%volDiscrMod < 0.0_pREAL) call IO_error(301,ext_msg='volDiscrMod_RGC')
|
||||
if (num%volDiscrPow <= 0.0_pREAL) call IO_error(301,ext_msg='volDiscrPw_RGC')
|
||||
if (num%atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_P')
|
||||
if (num%rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_P')
|
||||
if (num%absMax <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_max')
|
||||
if (num%relMax <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_max')
|
||||
if (num%pPert <= 0.0_pREAL) call IO_error(301,ext_msg='Delta_a')
|
||||
if (num%xSmoo <= 0.0_pREAL) call IO_error(301,ext_msg='relevant_mismatch')
|
||||
if (num%viscPower < 0.0_pREAL) call IO_error(301,ext_msg='viscosity_exponent')
|
||||
if (num%viscModus < 0.0_pREAL) call IO_error(301,ext_msg='viscosity_modulus')
|
||||
if (num%refRelaxRate <= 0.0_pREAL) call IO_error(301,ext_msg='dot_a_ref')
|
||||
if (num%maxdRelax <= 0.0_pREAL) call IO_error(301,ext_msg='dot_a_max')
|
||||
if (num%maxVolDiscr <= 0.0_pREAL) call IO_error(301,ext_msg='Delta_V_max')
|
||||
if (num%volDiscrMod < 0.0_pREAL) call IO_error(301,ext_msg='Delta_V_modulus')
|
||||
if (num%volDiscrPow <= 0.0_pREAL) call IO_error(301,ext_msg='Delta_V_exponent')
|
||||
|
||||
|
||||
do ho = 1, size(mechanical_type)
|
||||
|
|
@ -654,7 +654,7 @@ module function RGC_updateState(P,F,avgF,dt,dPdF,ce) result(doneAndHappy)
|
|||
|
||||
C = phase_homogenizedC66(material_ID_phase(co,ce),material_entry_phase(co,ce)) ! damage not included!
|
||||
|
||||
equivalentMu = lattice_isotropic_mu(C,'isostrain')
|
||||
equivalentMu = crystal_isotropic_mu(C,'isostrain')
|
||||
|
||||
end function equivalentMu
|
||||
|
||||
|
|
|
|||
|
|
@ -173,15 +173,20 @@ end function homogenization_f_T
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Set thermal field and its rate (T and dot_T).
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine homogenization_thermal_setField(T,dot_T, ce)
|
||||
module subroutine homogenization_thermal_setField(T,dot_T)
|
||||
|
||||
integer, intent(in) :: ce
|
||||
real(pREAL), intent(in) :: T, dot_T
|
||||
real(pREAL), dimension(:), intent(in) :: T, dot_T
|
||||
|
||||
integer :: ho, en, ce
|
||||
|
||||
|
||||
current(material_ID_homogenization(ce))%T(material_entry_homogenization(ce)) = T
|
||||
current(material_ID_homogenization(ce))%dot_T(material_entry_homogenization(ce)) = dot_T
|
||||
do ce=max(lbound(T,1),lbound(dot_T,1)), min(ubound(T,1),ubound(dot_T,1))
|
||||
ho = material_ID_homogenization(ce)
|
||||
en = material_entry_homogenization(ce)
|
||||
current(ho)%T(en) = T(ce)
|
||||
current(ho)%dot_T(en) = dot_T(ce)
|
||||
call thermal_partition(ce)
|
||||
end do
|
||||
|
||||
end subroutine homogenization_thermal_setField
|
||||
|
||||
|
|
|
|||
|
|
@ -20,7 +20,7 @@ module materialpoint
|
|||
use rotations
|
||||
use polynomials
|
||||
use tables
|
||||
use lattice
|
||||
use crystal
|
||||
use material
|
||||
use phase
|
||||
use homogenization
|
||||
|
|
@ -64,7 +64,7 @@ subroutine materialpoint_initAll()
|
|||
call rotations_init()
|
||||
call polynomials_init()
|
||||
call tables_init()
|
||||
call lattice_init()
|
||||
call crystal_init()
|
||||
#if defined(MESH)
|
||||
call discretization_mesh_init(restart=CLI_restartInc>0)
|
||||
#elif defined(GRID)
|
||||
|
|
|
|||
86
src/math.f90
86
src/math.f90
|
|
@ -24,11 +24,19 @@ module math
|
|||
|
||||
implicit none(type,external)
|
||||
public
|
||||
|
||||
interface math_expand
|
||||
module procedure math_expand_int
|
||||
module procedure math_expand_real
|
||||
end interface math_expand
|
||||
|
||||
#if __INTEL_COMPILER >= 1900
|
||||
! do not make use of associated entities available to other modules
|
||||
private :: &
|
||||
misc, &
|
||||
IO, &
|
||||
config
|
||||
config, &
|
||||
parallelization
|
||||
#endif
|
||||
|
||||
real(pREAL), parameter :: &
|
||||
|
|
@ -38,11 +46,11 @@ module math
|
|||
INRAD = TAU/360.0_pREAL !< conversion from degree to radian
|
||||
|
||||
real(pREAL), dimension(3,3), parameter :: &
|
||||
math_I3 = reshape([&
|
||||
1.0_pREAL,0.0_pREAL,0.0_pREAL, &
|
||||
0.0_pREAL,1.0_pREAL,0.0_pREAL, &
|
||||
0.0_pREAL,0.0_pREAL,1.0_pREAL &
|
||||
],shape(math_I3)) !< 3x3 Identity
|
||||
math_I3 = real(reshape([&
|
||||
1, 0, 0, &
|
||||
0, 1, 0, &
|
||||
0, 0, 1 &
|
||||
],shape(math_I3)),pREAL) !< 3x3 Identity
|
||||
|
||||
real(pREAL), dimension(*), parameter, private :: &
|
||||
NRMMANDEL = [1.0_pREAL, 1.0_pREAL,1.0_pREAL, sqrt(2.0_pREAL), sqrt(2.0_pREAL), sqrt(2.0_pREAL)] !< forward weighting for Mandel notation
|
||||
|
|
@ -83,9 +91,6 @@ module math
|
|||
3,3 &
|
||||
],shape(MAPPLAIN)) !< arrangement in Plain notation
|
||||
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
private :: &
|
||||
selfTest
|
||||
|
||||
contains
|
||||
|
||||
|
|
@ -109,20 +114,21 @@ subroutine math_init()
|
|||
allocate(seed(randSize))
|
||||
|
||||
if (num_generic%contains('random_seed')) then
|
||||
seed = num_generic%get_as1dInt('random_seed',requiredSize=randSize)
|
||||
seed = num_generic%get_as1dInt('random_seed',requiredSize=randSize) &
|
||||
+ worldrank*42_MPI_INTEGER_KIND
|
||||
else
|
||||
call random_seed()
|
||||
call random_seed(get = seed)
|
||||
end if
|
||||
|
||||
call random_seed(put = seed + worldrank*42_MPI_INTEGER_KIND)
|
||||
call random_seed(put = seed)
|
||||
call random_number(randTest)
|
||||
|
||||
print'(/,a,i2)', ' size of random seed: ', randSize
|
||||
print*, 'value of random seed: ', seed
|
||||
print'( a,4(/,26x,f17.14))', ' start of random sequence: ', randTest
|
||||
|
||||
call selfTest()
|
||||
call math_selfTest()
|
||||
|
||||
end subroutine math_init
|
||||
|
||||
|
|
@ -136,7 +142,7 @@ end subroutine math_init
|
|||
pure recursive subroutine math_sort(a, istart, iend, sortDim)
|
||||
|
||||
integer, dimension(:,:), intent(inout) :: a
|
||||
integer, intent(in),optional :: istart,iend, sortDim
|
||||
integer, optional, intent(in) :: istart,iend, sortDim
|
||||
|
||||
integer :: ipivot,s,e,d
|
||||
|
||||
|
|
@ -198,12 +204,13 @@ end subroutine math_sort
|
|||
!> @brief vector expansion
|
||||
!> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...)
|
||||
!> to return a vector of x times a, y times b, z times c, ...
|
||||
!> If there are more multiples than numbers, the numbers are treated as a ring, i.e. looped modulo their size
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function math_expand(what,how)
|
||||
pure function math_expand_int(what,how)
|
||||
|
||||
real(pREAL), dimension(:), intent(in) :: what
|
||||
integer, dimension(:), intent(in) :: what
|
||||
integer, dimension(:), intent(in) :: how
|
||||
real(pREAL), dimension(sum(how)) :: math_expand
|
||||
integer, dimension(sum(how)) :: math_expand_int
|
||||
|
||||
integer :: i
|
||||
|
||||
|
|
@ -211,10 +218,34 @@ pure function math_expand(what,how)
|
|||
if (sum(how) == 0) return
|
||||
|
||||
do i = 1, size(how)
|
||||
math_expand(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1)
|
||||
math_expand_int(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1)
|
||||
end do
|
||||
|
||||
end function math_expand
|
||||
end function math_expand_int
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief vector expansion
|
||||
!> @details takes a set of numbers (a,b,c,...) and corresponding multiples (x,y,z,...)
|
||||
!> to return a vector of x times a, y times b, z times c, ...
|
||||
!> If there are more multiples than numbers, the numbers are treated as a ring, i.e. looped modulo their size
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function math_expand_real(what,how)
|
||||
|
||||
real(pREAL), dimension(:), intent(in) :: what
|
||||
integer, dimension(:), intent(in) :: how
|
||||
real(pREAL), dimension(sum(how)) :: math_expand_real
|
||||
|
||||
integer :: i
|
||||
|
||||
|
||||
if (sum(how) == 0) return
|
||||
|
||||
do i = 1, size(how)
|
||||
math_expand_real(sum(how(1:i-1))+1:sum(how(1:i))) = what(mod(i-1,size(what))+1)
|
||||
end do
|
||||
|
||||
end function math_expand_real
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
|
|
@ -1018,26 +1049,16 @@ pure subroutine math_eigh33(w,v,m)
|
|||
U = max(T, T**2)
|
||||
threshold = sqrt(5.68e-14_pREAL * U**2)
|
||||
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
v(1:3,1) = [m(1,3)*w(1) + v(1,2), &
|
||||
m(2,3)*w(1) + v(2,2), &
|
||||
#else
|
||||
v(1:3,1) = [IEEE_FMA(m(1,3),w(1),v(1,2)), &
|
||||
IEEE_FMA(m(2,3),w(1),v(2,2)), &
|
||||
#endif
|
||||
(m(1,1) - w(1)) * (m(2,2) - w(1)) - v(3,2)]
|
||||
norm = norm2(v(1:3, 1))
|
||||
fallback1: if (norm < threshold) then
|
||||
call math_eigh(w,v,error,m)
|
||||
else fallback1
|
||||
v(1:3,1) = v(1:3, 1) / norm
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
v(1:3,2) = [m(1,3)*w(2) + v(1,2), &
|
||||
m(2,3)*w(2) + v(2,2), &
|
||||
#else
|
||||
v(1:3,2) = [IEEE_FMA(m(1,3),w(2),v(1,2)), &
|
||||
IEEE_FMA(m(2,3),w(2),v(2,2)), &
|
||||
#endif
|
||||
(m(1,1) - w(2)) * (m(2,2) - w(2)) - v(3,2)]
|
||||
norm = norm2(v(1:3, 2))
|
||||
fallback2: if (norm < threshold) then
|
||||
|
|
@ -1275,7 +1296,7 @@ end function math_clip
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some math functions.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine selfTest()
|
||||
subroutine math_selfTest()
|
||||
|
||||
integer, dimension(2,4) :: &
|
||||
sort_in_ = reshape([+1,+5, +5,+6, -1,-1, +3,-2],[2,4])
|
||||
|
|
@ -1309,7 +1330,10 @@ subroutine selfTest()
|
|||
|
||||
if (any(abs([1.0_pREAL,2.0_pREAL,2.0_pREAL,1.0_pREAL,1.0_pREAL,1.0_pREAL] - &
|
||||
math_expand([1.0_pREAL,2.0_pREAL],[1,2,3])) > tol_math_check)) &
|
||||
error stop 'math_expand [1,2] by [1,2,3] => [1,2,2,1,1,1]'
|
||||
error stop 'math_expand_real [1,2] by [1,2,3] => [1,2,2,1,1,1]'
|
||||
|
||||
if (any(abs([1,2,2,1,1,1] - math_expand([1,2],[1,2,3])) /= 0)) &
|
||||
error stop 'math_expand_int [1,2] by [1,2,3] => [1,2,2,1,1,1]'
|
||||
|
||||
call math_sort(sort_in_,1,3,2)
|
||||
if (any(sort_in_ /= sort_out_)) &
|
||||
|
|
@ -1447,6 +1471,6 @@ subroutine selfTest()
|
|||
error stop 'math_normal(sigma)'
|
||||
end block normal_distribution
|
||||
|
||||
end subroutine selfTest
|
||||
end subroutine math_selfTest
|
||||
|
||||
end module math
|
||||
|
|
|
|||
|
|
@ -66,6 +66,7 @@ program DAMASK_mesh
|
|||
stagIter, &
|
||||
component
|
||||
type(tDict), pointer :: &
|
||||
num_solver, &
|
||||
num_mesh
|
||||
character(len=pSTRLEN), dimension(:), allocatable :: fileContent
|
||||
character(len=pSTRLEN) :: &
|
||||
|
|
@ -90,12 +91,13 @@ program DAMASK_mesh
|
|||
|
||||
!---------------------------------------------------------------------
|
||||
! reading field information from numerics file and do sanity checks
|
||||
num_mesh => config_numerics%get_dict('mesh', defaultVal=emptyDict)
|
||||
stagItMax = num_mesh%get_asInt('maxStaggeredIter',defaultVal=10)
|
||||
maxCutBack = num_mesh%get_asInt('maxCutBack',defaultVal=3)
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_mesh => num_solver%get_dict('mesh',defaultVal=emptyDict)
|
||||
stagItMax = num_mesh%get_asInt('N_staggered_iter_max',defaultVal=10)
|
||||
maxCutBack = num_mesh%get_asInt('N_cutback_max',defaultVal=3)
|
||||
|
||||
if (stagItMax < 0) call IO_error(301,ext_msg='maxStaggeredIter')
|
||||
if (maxCutBack < 0) call IO_error(301,ext_msg='maxCutBack')
|
||||
if (stagItMax < 0) call IO_error(301,ext_msg='N_staggered_iter_max')
|
||||
if (maxCutBack < 0) call IO_error(301,ext_msg='N_cutback_max')
|
||||
|
||||
! reading basic information from load case file and allocate data structure containing load cases
|
||||
call DMGetDimension(geomMesh,dimPlex,err_PETSc) !< dimension of mesh (2D or 3D)
|
||||
|
|
@ -229,8 +231,8 @@ program DAMASK_mesh
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! doing initialization depending on active solvers
|
||||
call FEM_Utilities_init()
|
||||
call FEM_mechanical_init(loadCases(1)%fieldBC(1))
|
||||
call FEM_Utilities_init(num_mesh)
|
||||
call FEM_mechanical_init(loadCases(1)%fieldBC(1),num_mesh)
|
||||
call config_numerics_deallocate()
|
||||
|
||||
if (worldrank == 0) then
|
||||
|
|
|
|||
|
|
@ -16,6 +16,7 @@ module FEM_utilities
|
|||
use prec
|
||||
use config
|
||||
use math
|
||||
use misc
|
||||
use IO
|
||||
use discretization_mesh
|
||||
use homogenization
|
||||
|
|
@ -90,11 +91,16 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Allocate all neccessary fields.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine FEM_utilities_init
|
||||
subroutine FEM_utilities_init(num_mesh)
|
||||
|
||||
character(len=pSTRLEN) :: petsc_optionsOrder
|
||||
type(tDict), pointer :: &
|
||||
type(tDict), pointer, intent(in) :: &
|
||||
num_mesh
|
||||
|
||||
type(tDict), pointer :: &
|
||||
num_mech
|
||||
character(len=pSTRLEN) :: petsc_optionsOrder
|
||||
character(len=:), allocatable :: &
|
||||
petsc_options
|
||||
integer :: &
|
||||
p_s, & !< order of shape functions
|
||||
p_i !< integration order (quadrature rule)
|
||||
|
|
@ -103,7 +109,7 @@ subroutine FEM_utilities_init
|
|||
|
||||
print'(/,1x,a)', '<<<+- FEM_utilities init -+>>>'
|
||||
|
||||
num_mesh => config_numerics%get_dict('mesh',defaultVal=emptyDict)
|
||||
num_mech => num_mesh%get_dict('mechanical', defaultVal=emptyDict)
|
||||
|
||||
p_s = num_mesh%get_asInt('p_s',defaultVal = 2)
|
||||
p_i = num_mesh%get_asInt('p_i',defaultVal = p_s)
|
||||
|
|
@ -117,20 +123,20 @@ subroutine FEM_utilities_init
|
|||
call PetscOptionsClear(PETSC_NULL_OPTIONS,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,'-mechanical_snes_type newtonls &
|
||||
&-mechanical_snes_linesearch_type cp -mechanical_snes_ksp_ew &
|
||||
&-mechanical_snes_ksp_ew_rtol0 0.01 -mechanical_snes_ksp_ew_rtolmax 0.01 &
|
||||
&-mechanical_ksp_type fgmres -mechanical_ksp_max_it 25', err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,num_mesh%get_asStr('PETSc_options',defaultVal=''),err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
petsc_options = misc_prefixOptions('-snes_type newtonls &
|
||||
&-snes_linesearch_type cp -snes_ksp_ew &
|
||||
&-snes_ksp_ew_rtol0 0.01 -snes_ksp_ew_rtolmax 0.01 &
|
||||
&-ksp_type fgmres -ksp_max_it 25 ' // &
|
||||
num_mech%get_asStr('PETSc_options',defaultVal=''), 'mechanical_')
|
||||
|
||||
write(petsc_optionsOrder,'(a,i0)') '-mechFE_petscspace_degree ', p_s
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,trim(petsc_optionsOrder),err_PETSc)
|
||||
petsc_options = petsc_options // ' ' // petsc_optionsOrder
|
||||
call PetscOptionsInsertString(PETSC_NULL_OPTIONS,petsc_options,err_PETSc)
|
||||
CHKERRQ(err_PETSc)
|
||||
|
||||
wgt = real(mesh_maxNips*mesh_NcpElemsGlobal,pREAL)**(-1)
|
||||
|
||||
|
||||
end subroutine FEM_utilities_init
|
||||
|
||||
|
||||
|
|
|
|||
|
|
@ -56,7 +56,7 @@ module discretization_mesh
|
|||
real(pREAL), dimension(:,:,:), allocatable :: &
|
||||
mesh_ipCoordinates !< IP x,y,z coordinates (after deformation!)
|
||||
|
||||
#ifdef PETSC_USE_64BIT_INDICES
|
||||
#if defined(PETSC_USE_64BIT_INDICES) || PETSC_VERSION_MINOR < 17
|
||||
external :: &
|
||||
DMDestroy
|
||||
#endif
|
||||
|
|
@ -89,6 +89,7 @@ subroutine discretization_mesh_init(restart)
|
|||
PetscInt, dimension(:), allocatable :: &
|
||||
materialAt
|
||||
type(tDict), pointer :: &
|
||||
num_solver, &
|
||||
num_mesh
|
||||
integer :: p_i, dim !< integration order (quadrature rule)
|
||||
type(tvec) :: coords_node0
|
||||
|
|
@ -99,7 +100,8 @@ subroutine discretization_mesh_init(restart)
|
|||
|
||||
!--------------------------------------------------------------------------------
|
||||
! read numerics parameter
|
||||
num_mesh => config_numerics%get_dict('mesh',defaultVal=emptyDict)
|
||||
num_solver => config_numerics%get_dict('solver',defaultVal=emptyDict)
|
||||
num_mesh => num_solver%get_dict('mesh',defaultVal=emptyDict)
|
||||
p_i = num_mesh%get_asInt('p_i',defaultVal=2)
|
||||
|
||||
#if (PETSC_VERSION_MAJOR==3 && PETSC_VERSION_MINOR>16)
|
||||
|
|
|
|||
|
|
@ -47,7 +47,7 @@ module mesh_mechanical_FEM
|
|||
p_i, & !< integration order (quadrature rule)
|
||||
itmax
|
||||
logical :: &
|
||||
BBarStabilisation
|
||||
BBarStabilization
|
||||
real(pREAL) :: &
|
||||
eps_struct_atol, & !< absolute tolerance for mechanical equilibrium
|
||||
eps_struct_rtol !< relative tolerance for mechanical equilibrium
|
||||
|
|
@ -72,7 +72,7 @@ module mesh_mechanical_FEM
|
|||
real(pREAL), parameter :: eps = 1.0e-18_pREAL
|
||||
|
||||
external :: & ! ToDo: write interfaces
|
||||
#ifdef PETSC_USE_64BIT_INDICES
|
||||
#if defined(PETSC_USE_64BIT_INDICES) || PETSC_VERSION_MINOR < 17
|
||||
ISDestroy, &
|
||||
#endif
|
||||
PetscSectionGetNumFields, &
|
||||
|
|
@ -94,9 +94,10 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates all neccessary fields and fills them with data
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine FEM_mechanical_init(fieldBC)
|
||||
subroutine FEM_mechanical_init(fieldBC,num_mesh)
|
||||
|
||||
type(tFieldBC), intent(in) :: fieldBC
|
||||
type(tDict), pointer, intent(in) :: num_mesh
|
||||
|
||||
DM :: mechanical_mesh
|
||||
PetscFE :: mechFE
|
||||
|
|
@ -126,23 +127,24 @@ subroutine FEM_mechanical_init(fieldBC)
|
|||
character(len=*), parameter :: prefix = 'mechFE_'
|
||||
PetscErrorCode :: err_PETSc
|
||||
real(pREAL), dimension(3,3) :: devNull
|
||||
type(tDict), pointer :: &
|
||||
num_mesh
|
||||
type(tDict), pointer :: num_mech
|
||||
|
||||
print'(/,1x,a)', '<<<+- FEM_mech init -+>>>'; flush(IO_STDOUT)
|
||||
|
||||
!-----------------------------------------------------------------------------
|
||||
! read numerical parametes and do sanity checks
|
||||
num_mesh => config_numerics%get_dict('mesh',defaultVal=emptyDict)
|
||||
num%p_i = int(num_mesh%get_asInt('p_i',defaultVal = 2),pPETSCINT)
|
||||
num%itmax = int(num_mesh%get_asInt('itmax',defaultVal=250),pPETSCINT)
|
||||
num%BBarStabilisation = num_mesh%get_asBool('bbarstabilisation',defaultVal = .false.)
|
||||
num%eps_struct_atol = num_mesh%get_asReal('eps_struct_atol', defaultVal = 1.0e-10_pREAL)
|
||||
num%eps_struct_rtol = num_mesh%get_asReal('eps_struct_rtol', defaultVal = 1.0e-4_pREAL)
|
||||
num_mech => num_mesh%get_dict('mechanical', defaultVal=emptyDict)
|
||||
|
||||
if (num%itmax <= 1) call IO_error(301,ext_msg='itmax')
|
||||
if (num%eps_struct_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_struct_rtol')
|
||||
if (num%eps_struct_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_struct_atol')
|
||||
num%p_i = int(num_mesh%get_asInt('p_i',defaultVal=2),pPETSCINT)
|
||||
num%BBarStabilization = num_mesh%get_asBool('bbarstabilization',defaultVal=.false.)
|
||||
|
||||
num%itmax = int(num_mech%get_asInt('N_iter_max',defaultVal=250),pPETSCINT)
|
||||
num%eps_struct_atol = num_mech%get_asReal('eps_abs_div(P)', defaultVal=1.0e-10_pREAL)
|
||||
num%eps_struct_rtol = num_mech%get_asReal('eps_rel_div(P)', defaultVal=1.0e-4_pREAL)
|
||||
|
||||
if (num%itmax <= 1) call IO_error(301,ext_msg='N_iter_max')
|
||||
if (num%eps_struct_rtol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_rel_div(P)')
|
||||
if (num%eps_struct_atol <= 0.0_pREAL) call IO_error(301,ext_msg='eps_abs_div(P)')
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! Setup FEM mech mesh
|
||||
|
|
@ -437,7 +439,7 @@ subroutine FEM_mechanical_formResidual(dm_local,xx_local,f_local,dummy,err_PETSc
|
|||
end do
|
||||
homogenization_F(1:dimPlex,1:dimPlex,m) = reshape(matmul(BMat,x_scal),shape=[dimPlex,dimPlex], order=[2,1])
|
||||
end do
|
||||
if (num%BBarStabilisation) then
|
||||
if (num%BBarStabilization) then
|
||||
detFAvg = math_det33(sum(homogenization_F(1:3,1:3,cell*nQuadrature+1:(cell+1)*nQuadrature),dim=3)/real(nQuadrature,pREAL))
|
||||
do qPt = 0, nQuadrature-1
|
||||
m = cell*nQuadrature + qPt+1
|
||||
|
|
@ -588,7 +590,7 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,err_P
|
|||
MatA = matmul(reshape(reshape(homogenization_dPdF(1:dimPlex,1:dimPlex,1:dimPlex,1:dimPlex,m), &
|
||||
shape=[dimPlex,dimPlex,dimPlex,dimPlex], order=[2,1,4,3]), &
|
||||
shape=[dimPlex*dimPlex,dimPlex*dimPlex]),BMat)*qWeights(qPt+1_pPETSCINT)
|
||||
if (num%BBarStabilisation) then
|
||||
if (num%BBarStabilization) then
|
||||
F(1:dimPlex,1:dimPlex) = reshape(matmul(BMat,x_scal),shape=[dimPlex,dimPlex])
|
||||
FInv = math_inv33(F)
|
||||
K_eA = K_eA + matmul(transpose(BMat),MatA)*math_det33(FInv)**(1.0_pREAL/real(dimPlex,pREAL))
|
||||
|
|
@ -604,7 +606,7 @@ subroutine FEM_mechanical_formJacobian(dm_local,xx_local,Jac_pre,Jac,dummy,err_P
|
|||
K_eA = K_eA + matmul(transpose(BMat),MatA)
|
||||
end if
|
||||
end do
|
||||
if (num%BBarStabilisation) then
|
||||
if (num%BBarStabilization) then
|
||||
FInv = math_inv33(FAvg)
|
||||
K_e = K_eA*math_det33(FAvg/real(nQuadrature,pREAL))**(1.0_pREAL/real(dimPlex,pREAL)) + &
|
||||
(matmul(matmul(transpose(BMatAvg), &
|
||||
|
|
|
|||
33
src/misc.f90
33
src/misc.f90
|
|
@ -5,6 +5,7 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
module misc
|
||||
use prec
|
||||
use constants
|
||||
|
||||
implicit none(type,external)
|
||||
private
|
||||
|
|
@ -18,7 +19,9 @@ module misc
|
|||
|
||||
public :: &
|
||||
misc_init, &
|
||||
misc_optional
|
||||
misc_selfTest, &
|
||||
misc_optional, &
|
||||
misc_prefixOptions
|
||||
|
||||
contains
|
||||
|
||||
|
|
@ -110,6 +113,28 @@ pure function misc_optional_str(given,default) result(var)
|
|||
|
||||
end function misc_optional_str
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Add prefix to options in string.
|
||||
!> @detail An option starts with a dash followed by at least one letter.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure function misc_prefixOptions(string,prefix) result(prefixed)
|
||||
|
||||
character(len=*), intent(in) :: string,prefix
|
||||
character(len=:), allocatable :: prefixed
|
||||
|
||||
integer :: i,N
|
||||
|
||||
|
||||
prefixed = ''
|
||||
N = len(string)
|
||||
do i = 1, N
|
||||
prefixed = prefixed//string(i:i)
|
||||
if (string(i:i) == '-' .and. verify(string(min(i+1,N):min(i+1,N)),LOWER//UPPER) == 0) &
|
||||
prefixed = prefixed//prefix
|
||||
end do
|
||||
|
||||
end function misc_prefixOptions
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Check correctness of some misc functions.
|
||||
|
|
@ -117,6 +142,8 @@ end function misc_optional_str
|
|||
subroutine misc_selfTest()
|
||||
|
||||
real(pREAL) :: r
|
||||
character(len=:), allocatable :: str,out
|
||||
|
||||
|
||||
call random_number(r)
|
||||
if (test_str('DAMASK') /= 'DAMASK') error stop 'optional_str, present'
|
||||
|
|
@ -132,6 +159,10 @@ subroutine misc_selfTest()
|
|||
if (.not. test_bool()) error stop 'optional_bool, not present'
|
||||
if (misc_optional(default=r>0.5_pREAL) .neqv. r>0.5_pREAL) error stop 'optional_bool, default only'
|
||||
|
||||
str='-a -1 -more 123 -flag -'
|
||||
out=misc_prefixOptions(str,'p_')
|
||||
if (out /= '-p_a -1 -p_more 123 -p_flag -') error stop 'misc_prefixOptions'
|
||||
|
||||
contains
|
||||
|
||||
function test_str(str_in) result(str_out)
|
||||
|
|
|
|||
|
|
@ -14,7 +14,7 @@ module phase
|
|||
use config
|
||||
use material
|
||||
use result
|
||||
use lattice
|
||||
use crystal
|
||||
use discretization
|
||||
use parallelization
|
||||
use HDF5
|
||||
|
|
@ -49,6 +49,29 @@ module phase
|
|||
type(tState), dimension(:), allocatable :: p !< tState for each active source mechanism in a phase
|
||||
end type
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
UNDEFINED, &
|
||||
MECHANICAL_PLASTICITY_NONE, &
|
||||
MECHANICAL_PLASTICITY_ISOTROPIC, &
|
||||
MECHANICAL_PLASTICITY_PHENOPOWERLAW, &
|
||||
MECHANICAL_PLASTICITY_KINEHARDENING, &
|
||||
MECHANICAL_PLASTICITY_DISLOTWIN, &
|
||||
MECHANICAL_PLASTICITY_DISLOTUNGSTEN, &
|
||||
MECHANICAL_PLASTICITY_NONLOCAL, &
|
||||
MECHANICAL_EIGEN_THERMALEXPANSION, &
|
||||
DAMAGE_ISOBRITTLE, &
|
||||
DAMAGE_ANISOBRITTLE, &
|
||||
THERMAL_SOURCE_DISSIPATION, &
|
||||
THERMAL_SOURCE_EXTERNALHEAT
|
||||
end enum
|
||||
|
||||
|
||||
integer(kind(UNDEFINED)), dimension(:), allocatable :: &
|
||||
mechanical_plasticity_type, & !< plasticity of each phase
|
||||
damage_type !< damage type of each phase
|
||||
integer(kind(UNDEFINED)), dimension(:,:), allocatable :: &
|
||||
thermal_source_type, &
|
||||
mechanical_eigen_kinematics_type
|
||||
|
||||
character(len=2), allocatable, dimension(:) :: phase_lattice
|
||||
real(pREAL), allocatable, dimension(:) :: phase_cOverA
|
||||
|
|
@ -61,17 +84,21 @@ module phase
|
|||
type :: tNumerics
|
||||
integer :: &
|
||||
iJacoLpresiduum, & !< frequency of Jacobian update of residuum in Lp
|
||||
iJacoLiresiduum, & !< frequency of Jacobian update of residuum in Li
|
||||
nState, & !< state loop limit
|
||||
nStress !< stress loop limit
|
||||
nStress_Lp, & !< stress loop limit for Lp
|
||||
nStress_Li !< stress loop limit for Li
|
||||
real(pREAL) :: &
|
||||
subStepMinCryst, & !< minimum (relative) size of sub-step allowed during cutback
|
||||
subStepSizeCryst, & !< size of first substep when cutback
|
||||
subStepSizeLp, & !< size of first substep when cutback in Lp calculation
|
||||
subStepSizeLi, & !< size of first substep when cutback in Li calculation
|
||||
stepMinCryst, & !< minimum (relative) size of sub-step allowed during cutback
|
||||
stepSizeCryst, & !< size of first substep when cutback
|
||||
stepSizeLp, & !< size of first substep when cutback in Lp calculation
|
||||
stepSizeLi, & !< size of first substep when cutback in Li calculation
|
||||
stepIncreaseCryst, & !< increase of next substep size when previous substep converged
|
||||
rtol_crystalliteState, & !< relative tolerance in state loop
|
||||
rtol_crystalliteStress, & !< relative tolerance in stress loop
|
||||
atol_crystalliteStress !< absolute tolerance in stress loop
|
||||
rtol_crystalliteState, &
|
||||
rtol_Lp, & !< relative tolerance in stress loop for Lp
|
||||
atol_Lp, & !< absolute tolerance in stress loop for Lp
|
||||
rtol_Li, & !< relative tolerance in stress loop for Li
|
||||
atol_Li !< absolute tolerance in stress loop for Li
|
||||
end type tNumerics
|
||||
|
||||
type(tNumerics) :: num ! numerics parameters. Better name?
|
||||
|
|
@ -85,8 +112,8 @@ module phase
|
|||
interface
|
||||
|
||||
! == cleaned:begin =================================================================================
|
||||
module subroutine mechanical_init(phases)
|
||||
type(tDict), pointer :: phases
|
||||
module subroutine mechanical_init(phases,num_mech)
|
||||
type(tDict), pointer :: phases, num_mech
|
||||
end subroutine mechanical_init
|
||||
|
||||
module subroutine damage_init
|
||||
|
|
@ -336,7 +363,7 @@ module phase
|
|||
config, &
|
||||
material, &
|
||||
result, &
|
||||
lattice, &
|
||||
crystal, &
|
||||
discretization, &
|
||||
HDF5_utilities
|
||||
#endif
|
||||
|
|
@ -381,7 +408,9 @@ subroutine phase_init
|
|||
ph, ce, co, ma
|
||||
type(tDict), pointer :: &
|
||||
phases, &
|
||||
phase
|
||||
phase, &
|
||||
num_phase, &
|
||||
num_mech
|
||||
character(len=:), allocatable :: refs
|
||||
|
||||
|
||||
|
|
@ -398,12 +427,12 @@ subroutine phase_init
|
|||
phase => phases%get_dict(ph)
|
||||
refs = config_listReferences(phase,indent=3)
|
||||
if (len(refs) > 0) print'(/,1x,a)', refs
|
||||
phase_rho(ph) = phase%get_asReal('rho',defaultVal=0.0_pREAL)
|
||||
phase_lattice(ph) = phase%get_asStr('lattice')
|
||||
if (all(phase_lattice(ph) /= ['cF','cI','hP','tI'])) &
|
||||
call IO_error(130,ext_msg='phase_init: '//phase%get_asStr('lattice'))
|
||||
if (any(phase_lattice(ph) == ['hP','tI'])) &
|
||||
phase_cOverA(ph) = phase%get_asReal('c/a')
|
||||
phase_rho(ph) = phase%get_asReal('rho',defaultVal=0.0_pREAL)
|
||||
allocate(phase_O_0(ph)%data(count(material_ID_phase==ph)))
|
||||
end do
|
||||
|
||||
|
|
@ -420,7 +449,10 @@ subroutine phase_init
|
|||
phase_O(ph)%data = phase_O_0(ph)%data
|
||||
end do
|
||||
|
||||
call mechanical_init(phases)
|
||||
num_phase => config_numerics%get_dict('phase',defaultVal=emptyDict)
|
||||
num_mech => num_phase%get_dict('mechanical', defaultVal=emptyDict)
|
||||
|
||||
call mechanical_init(phases,num_mech)
|
||||
call damage_init()
|
||||
call thermal_init(phases)
|
||||
|
||||
|
|
@ -531,39 +563,8 @@ subroutine crystallite_init()
|
|||
el, & !< counter in element loop
|
||||
en, ph
|
||||
type(tDict), pointer :: &
|
||||
num_crystallite, &
|
||||
num_phase, &
|
||||
phases
|
||||
character(len=:), allocatable :: extmsg
|
||||
|
||||
|
||||
num_crystallite => config_numerics%get_dict('crystallite',defaultVal=emptyDict)
|
||||
|
||||
num%subStepMinCryst = num_crystallite%get_asReal ('subStepMin', defaultVal=1.0e-3_pREAL)
|
||||
num%subStepSizeCryst = num_crystallite%get_asReal ('subStepSize', defaultVal=0.25_pREAL)
|
||||
num%stepIncreaseCryst = num_crystallite%get_asReal ('stepIncrease', defaultVal=1.5_pREAL)
|
||||
num%subStepSizeLp = num_crystallite%get_asReal ('subStepSizeLp', defaultVal=0.5_pREAL)
|
||||
num%subStepSizeLi = num_crystallite%get_asReal ('subStepSizeLi', defaultVal=0.5_pREAL)
|
||||
num%rtol_crystalliteState = num_crystallite%get_asReal ('rtol_State', defaultVal=1.0e-6_pREAL)
|
||||
num%rtol_crystalliteStress = num_crystallite%get_asReal ('rtol_Stress', defaultVal=1.0e-6_pREAL)
|
||||
num%atol_crystalliteStress = num_crystallite%get_asReal ('atol_Stress', defaultVal=1.0e-8_pREAL)
|
||||
num%iJacoLpresiduum = num_crystallite%get_asInt ('iJacoLpresiduum', defaultVal=1)
|
||||
num%nState = num_crystallite%get_asInt ('nState', defaultVal=20)
|
||||
num%nStress = num_crystallite%get_asInt ('nStress', defaultVal=40)
|
||||
|
||||
extmsg = ''
|
||||
if (num%subStepMinCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepMinCryst'
|
||||
if (num%subStepSizeCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepSizeCryst'
|
||||
if (num%stepIncreaseCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' stepIncreaseCryst'
|
||||
if (num%subStepSizeLp <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepSizeLp'
|
||||
if (num%subStepSizeLi <= 0.0_pREAL) extmsg = trim(extmsg)//' subStepSizeLi'
|
||||
if (num%rtol_crystalliteState <= 0.0_pREAL) extmsg = trim(extmsg)//' rtol_crystalliteState'
|
||||
if (num%rtol_crystalliteStress <= 0.0_pREAL) extmsg = trim(extmsg)//' rtol_crystalliteStress'
|
||||
if (num%atol_crystalliteStress <= 0.0_pREAL) extmsg = trim(extmsg)//' atol_crystalliteStress'
|
||||
if (num%iJacoLpresiduum < 1) extmsg = trim(extmsg)//' iJacoLpresiduum'
|
||||
if (num%nState < 1) extmsg = trim(extmsg)//' nState'
|
||||
if (num%nStress < 1) extmsg = trim(extmsg)//' nStress'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
phases => config_material%get_dict('phase')
|
||||
|
||||
|
|
|
|||
|
|
@ -9,23 +9,14 @@ submodule(phase) damage
|
|||
l_c = 0.0_pREAL !< characteristic length
|
||||
end type tDamageParameters
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
DAMAGE_UNDEFINED_ID, &
|
||||
DAMAGE_ISOBRITTLE_ID, &
|
||||
DAMAGE_ANISOBRITTLE_ID
|
||||
end enum
|
||||
|
||||
integer :: phase_damage_maxSizeDotState
|
||||
|
||||
|
||||
type :: tDataContainer
|
||||
type :: tFieldQuantities
|
||||
real(pREAL), dimension(:), allocatable :: phi
|
||||
end type tDataContainer
|
||||
end type tFieldQuantities
|
||||
|
||||
integer(kind(DAMAGE_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
phase_damage !< active sources mechanisms of each phase
|
||||
|
||||
type(tDataContainer), dimension(:), allocatable :: current
|
||||
type(tFieldQuantities), dimension(:), allocatable :: current
|
||||
|
||||
type(tDamageParameters), dimension(:), allocatable :: param
|
||||
|
||||
|
|
@ -114,11 +105,11 @@ module subroutine damage_init()
|
|||
|
||||
end do
|
||||
|
||||
allocate(phase_damage(phases%length), source = DAMAGE_UNDEFINED_ID)
|
||||
allocate(damage_type(phases%length), source = UNDEFINED)
|
||||
|
||||
if (damage_active) then
|
||||
where(isobrittle_init() ) phase_damage = DAMAGE_ISOBRITTLE_ID
|
||||
where(anisobrittle_init()) phase_damage = DAMAGE_ANISOBRITTLE_ID
|
||||
where(isobrittle_init() ) damage_type = DAMAGE_ISOBRITTLE
|
||||
where(anisobrittle_init()) damage_type = DAMAGE_ANISOBRITTLE
|
||||
end if
|
||||
|
||||
phase_damage_maxSizeDotState = maxval(damageState%sizeDotState)
|
||||
|
|
@ -159,8 +150,8 @@ module function phase_damage_C66(C66,ph,en) result(C66_degraded)
|
|||
real(pREAL), dimension(6,6) :: C66_degraded
|
||||
|
||||
|
||||
damageType: select case (phase_damage(ph))
|
||||
case (DAMAGE_ISOBRITTLE_ID) damageType
|
||||
damageType: select case (damage_type(ph))
|
||||
case (DAMAGE_ISOBRITTLE) damageType
|
||||
C66_degraded = C66 * damage_phi(ph,en)**2
|
||||
case default damageType
|
||||
C66_degraded = C66
|
||||
|
|
@ -204,13 +195,14 @@ module function phase_f_phi(phi,co,ce) result(f)
|
|||
ph, &
|
||||
en
|
||||
|
||||
|
||||
ph = material_ID_phase(co,ce)
|
||||
en = material_entry_phase(co,ce)
|
||||
|
||||
select case(phase_damage(ph))
|
||||
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ANISOBRITTLE_ID)
|
||||
select case(damage_type(ph))
|
||||
case(DAMAGE_ISOBRITTLE,DAMAGE_ANISOBRITTLE)
|
||||
f = 1.0_pREAL &
|
||||
- 2.0_pREAL * phi*damageState(ph)%state(1,en)
|
||||
- 2.0_pREAL * phi*damageState(ph)%state(1,en) ! ToDo: MD: seems to be phi**2
|
||||
case default
|
||||
f = 0.0_pREAL
|
||||
end select
|
||||
|
|
@ -318,8 +310,8 @@ module subroutine damage_restartWrite(groupHandle,ph)
|
|||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
select case(phase_damage(ph))
|
||||
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ANISOBRITTLE_ID)
|
||||
select case(damage_type(ph))
|
||||
case(DAMAGE_ISOBRITTLE,DAMAGE_ANISOBRITTLE)
|
||||
call HDF5_write(damageState(ph)%state,groupHandle,'omega_damage')
|
||||
end select
|
||||
|
||||
|
|
@ -332,8 +324,8 @@ module subroutine damage_restartRead(groupHandle,ph)
|
|||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
select case(phase_damage(ph))
|
||||
case(DAMAGE_ISOBRITTLE_ID,DAMAGE_ANISOBRITTLE_ID)
|
||||
select case(damage_type(ph))
|
||||
case(DAMAGE_ISOBRITTLE,DAMAGE_ANISOBRITTLE)
|
||||
call HDF5_read(damageState(ph)%state0,groupHandle,'omega_damage')
|
||||
end select
|
||||
|
||||
|
|
@ -350,15 +342,15 @@ module subroutine damage_result(group,ph)
|
|||
integer, intent(in) :: ph
|
||||
|
||||
|
||||
if (phase_damage(ph) /= DAMAGE_UNDEFINED_ID) &
|
||||
if (damage_type(ph) /= UNDEFINED) &
|
||||
call result_closeGroup(result_addGroup(group//'damage'))
|
||||
|
||||
sourceType: select case (phase_damage(ph))
|
||||
sourceType: select case (damage_type(ph))
|
||||
|
||||
case (DAMAGE_ISOBRITTLE_ID) sourceType
|
||||
case (DAMAGE_ISOBRITTLE) sourceType
|
||||
call isobrittle_result(ph,group//'damage/')
|
||||
|
||||
case (DAMAGE_ANISOBRITTLE_ID) sourceType
|
||||
case (DAMAGE_ANISOBRITTLE) sourceType
|
||||
call anisobrittle_result(ph,group//'damage/')
|
||||
|
||||
end select sourceType
|
||||
|
|
@ -381,9 +373,9 @@ function phase_damage_collectDotState(ph,en) result(broken)
|
|||
|
||||
if (damageState(ph)%sizeState > 0) then
|
||||
|
||||
sourceType: select case (phase_damage(ph))
|
||||
sourceType: select case (damage_type(ph))
|
||||
|
||||
case (DAMAGE_ANISOBRITTLE_ID) sourceType
|
||||
case (DAMAGE_ANISOBRITTLE) sourceType
|
||||
call anisobrittle_dotState(mechanical_S(ph,en), ph,en) ! ToDo: use M_d
|
||||
|
||||
end select sourceType
|
||||
|
|
@ -446,9 +438,9 @@ function phase_damage_deltaState(Fe, ph, en) result(broken)
|
|||
|
||||
if (damageState(ph)%sizeState == 0) return
|
||||
|
||||
sourceType: select case (phase_damage(ph))
|
||||
sourceType: select case (damage_type(ph))
|
||||
|
||||
case (DAMAGE_ISOBRITTLE_ID) sourceType
|
||||
case (DAMAGE_ISOBRITTLE) sourceType
|
||||
call isobrittle_deltaState(phase_homogenizedC66(ph,en), Fe, ph,en)
|
||||
broken = any(IEEE_is_NaN(damageState(ph)%deltaState(:,en)))
|
||||
if (.not. broken) then
|
||||
|
|
|
|||
|
|
@ -50,7 +50,7 @@ module function anisobrittle_init() result(mySources)
|
|||
if (count(mySources) == 0) return
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:damage:anisobrittle init -+>>>'
|
||||
print'(/,a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
|
||||
print'(/,1x,a,1x,i0)', '# phases:',count(mySources); flush(IO_STDOUT)
|
||||
|
||||
|
||||
phases => config_material%get_dict('phase')
|
||||
|
|
@ -64,7 +64,7 @@ module function anisobrittle_init() result(mySources)
|
|||
|
||||
associate(prm => param(ph))
|
||||
|
||||
print'(/,1x,a,i0,a)', 'phase ',ph,': '//phases%key(ph)
|
||||
print'(/,1x,a,1x,i0,a)', 'phase',ph,': '//phases%key(ph)
|
||||
refs = config_listReferences(src,indent=3)
|
||||
if (len(refs) > 0) print'(/,1x,a)', refs
|
||||
|
||||
|
|
@ -77,7 +77,7 @@ module function anisobrittle_init() result(mySources)
|
|||
prm%s_crit = src%get_as1dReal('s_crit',requiredSize=size(N_cl))
|
||||
prm%g_crit = src%get_as1dReal('g_crit',requiredSize=size(N_cl))
|
||||
|
||||
prm%cleavage_systems = lattice_SchmidMatrix_cleavage(N_cl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%cleavage_systems = crystal_SchmidMatrix_cleavage(N_cl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
! expand: family => system
|
||||
prm%s_crit = math_expand(prm%s_crit,N_cl)
|
||||
|
|
|
|||
|
|
@ -48,7 +48,7 @@ module function isobrittle_init() result(mySources)
|
|||
if (count(mySources) == 0) return
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:damage:isobrittle init -+>>>'
|
||||
print'(/,a,i0)', ' # phases: ',count(mySources); flush(IO_STDOUT)
|
||||
print'(/,1x,a,1x,i0)', '# phases:',count(mySources); flush(IO_STDOUT)
|
||||
|
||||
|
||||
phases => config_material%get_dict('phase')
|
||||
|
|
@ -66,7 +66,7 @@ module function isobrittle_init() result(mySources)
|
|||
|
||||
prm%W_crit = src%get_asReal('G_crit')/src%get_asReal('l_c')
|
||||
|
||||
print'(/,1x,a,i0,a)', 'phase ',ph,': '//phases%key(ph)
|
||||
print'(/,1x,a,1x,i0,a)', 'phase',ph,': '//phases%key(ph)
|
||||
refs = config_listReferences(src,indent=3)
|
||||
if (len(refs) > 0) print'(/,1x,a)', refs
|
||||
|
||||
|
|
|
|||
|
|
@ -3,21 +3,6 @@
|
|||
!----------------------------------------------------------------------------------------------------
|
||||
submodule(phase) mechanical
|
||||
|
||||
|
||||
enum, bind(c); enumerator :: &
|
||||
PLASTIC_UNDEFINED_ID, &
|
||||
PLASTIC_NONE_ID, &
|
||||
PLASTIC_ISOTROPIC_ID, &
|
||||
PLASTIC_PHENOPOWERLAW_ID, &
|
||||
PLASTIC_KINEHARDENING_ID, &
|
||||
PLASTIC_DISLOTWIN_ID, &
|
||||
PLASTIC_DISLOTUNGSTEN_ID, &
|
||||
PLASTIC_NONLOCAL_ID, &
|
||||
EIGEN_UNDEFINED_ID, &
|
||||
EIGEN_CLEAVAGE_OPENING_ID, &
|
||||
EIGEN_THERMAL_EXPANSION_ID
|
||||
end enum
|
||||
|
||||
type(tTensorContainer), dimension(:), allocatable :: &
|
||||
! current value
|
||||
phase_mechanical_Fe, &
|
||||
|
|
@ -37,9 +22,6 @@ submodule(phase) mechanical
|
|||
phase_mechanical_S0
|
||||
|
||||
|
||||
integer(kind(PLASTIC_undefined_ID)), dimension(:), allocatable :: &
|
||||
phase_plasticity !< plasticity of each phase
|
||||
|
||||
interface
|
||||
|
||||
module subroutine eigen_init(phases)
|
||||
|
|
@ -198,10 +180,11 @@ contains
|
|||
!> @brief Initialize mechanical field related constitutive models
|
||||
!> @details Initialize elasticity, plasticity and stiffness degradation models.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine mechanical_init(phases)
|
||||
module subroutine mechanical_init(phases, num_mech)
|
||||
|
||||
type(tDict), pointer :: &
|
||||
phases
|
||||
phases, &
|
||||
num_mech
|
||||
|
||||
integer :: &
|
||||
ce, &
|
||||
|
|
@ -211,9 +194,11 @@ module subroutine mechanical_init(phases)
|
|||
en, &
|
||||
Nmembers
|
||||
type(tDict), pointer :: &
|
||||
num_crystallite, &
|
||||
phase, &
|
||||
mech
|
||||
mech, &
|
||||
num_mech_plastic, &
|
||||
num_mech_eigen
|
||||
character(len=:), allocatable :: extmsg
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical init -+>>>'
|
||||
|
|
@ -283,15 +268,50 @@ module subroutine mechanical_init(phases)
|
|||
call elastic_init(phases)
|
||||
|
||||
allocate(plasticState(phases%length))
|
||||
allocate(phase_plasticity(phases%length),source = PLASTIC_UNDEFINED_ID)
|
||||
allocate(mechanical_plasticity_type(phases%length),source = UNDEFINED)
|
||||
call plastic_init()
|
||||
do ph = 1,phases%length
|
||||
plasticState(ph)%state0 = plasticState(ph)%state
|
||||
end do
|
||||
|
||||
num_crystallite => config_numerics%get_dict('crystallite',defaultVal=emptyDict)
|
||||
num_mech_plastic => num_mech%get_dict('plastic', defaultVal=emptyDict)
|
||||
num_mech_eigen => num_mech%get_dict('eigen', defaultVal=emptyDict)
|
||||
|
||||
select case(num_crystallite%get_asStr('integrator',defaultVal='FPI'))
|
||||
num%stepMinCryst = num_mech%get_asReal ('r_cutback_min', defaultVal=1.0e-3_pREAL)
|
||||
num%stepSizeCryst = num_mech%get_asReal ('r_cutback', defaultVal=0.25_pREAL)
|
||||
num%stepIncreaseCryst = num_mech%get_asReal ('r_increase', defaultVal=1.5_pREAL)
|
||||
num%rtol_crystalliteState = num_mech%get_asReal ('eps_rel_state', defaultVal=1.0e-6_pREAL)
|
||||
num%nState = num_mech%get_asInt ('N_iter_state_max', defaultVal=20)
|
||||
num%nStress_Lp = num_mech_plastic%get_asInt ('N_iter_Lp_max', defaultVal=40)
|
||||
num%stepSizeLp = num_mech_plastic%get_asReal ('r_linesearch_Lp', defaultVal=0.5_pREAL)
|
||||
num%rtol_Lp = num_mech_plastic%get_asReal ('eps_rel_Lp', defaultVal=1.0e-6_pREAL)
|
||||
num%atol_Lp = num_mech_plastic%get_asReal ('eps_abs_Lp', defaultVal=1.0e-8_pREAL)
|
||||
num%iJacoLpresiduum = num_mech_plastic%get_asInt ('f_update_jacobi_Lp', defaultVal=1)
|
||||
num%nStress_Li = num_mech_eigen%get_asInt ('N_iter_Li_max', defaultVal=40)
|
||||
num%stepSizeLi = num_mech_eigen%get_asReal ('r_linesearch_Li', defaultVal=0.5_pREAL)
|
||||
num%rtol_Li = num_mech_eigen%get_asReal ('eps_rel_Li', defaultVal=num%rtol_Lp)
|
||||
num%atol_Li = num_mech_eigen%get_asReal ('eps_abs_Li', defaultVal=num%atol_Lp)
|
||||
num%iJacoLiresiduum = num_mech_eigen%get_asInt ('f_update_jacobi_Li', defaultVal=num%iJacoLpresiduum)
|
||||
|
||||
extmsg = ''
|
||||
if (num%stepMinCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' r_cutback_min'
|
||||
if (num%stepSizeCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' r_cutback'
|
||||
if (num%stepIncreaseCryst <= 0.0_pREAL) extmsg = trim(extmsg)//' r_increase'
|
||||
if (num%stepSizeLp <= 0.0_pREAL) extmsg = trim(extmsg)//' r_linesearch_Lp'
|
||||
if (num%stepSizeLi <= 0.0_pREAL) extmsg = trim(extmsg)//' r_linesearch_Li'
|
||||
if (num%rtol_Lp <= 0.0_pREAL) extmsg = trim(extmsg)//' epl_rel_Lp'
|
||||
if (num%atol_Lp <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_Lp'
|
||||
if (num%rtol_Li <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_rel_Li'
|
||||
if (num%atol_Li <= 0.0_pREAL) extmsg = trim(extmsg)//' eps_abs_Li'
|
||||
if (num%iJacoLpresiduum < 1) extmsg = trim(extmsg)//' f_update_jacobi_Lp'
|
||||
if (num%iJacoLiresiduum < 1) extmsg = trim(extmsg)//' f_update_jacobi_Li'
|
||||
if (num%nState < 1) extmsg = trim(extmsg)//' N_iter_state_max'
|
||||
if (num%nStress_Lp < 1) extmsg = trim(extmsg)//' N_iter_Lp_max'
|
||||
if (num%nStress_Li < 1) extmsg = trim(extmsg)//' N_iter_Li_max'
|
||||
|
||||
if (extmsg /= '') call IO_error(301,ext_msg=trim(extmsg))
|
||||
|
||||
select case(num_mech_plastic%get_asStr('integrator_state',defaultVal='FPI'))
|
||||
|
||||
case('FPI')
|
||||
integrateState => integrateStateFPI
|
||||
|
|
@ -327,24 +347,24 @@ module subroutine mechanical_result(group,ph)
|
|||
|
||||
call results(group,ph)
|
||||
|
||||
select case(phase_plasticity(ph))
|
||||
select case(mechanical_plasticity_type(ph))
|
||||
|
||||
case(PLASTIC_ISOTROPIC_ID)
|
||||
case(MECHANICAL_PLASTICITY_ISOTROPIC)
|
||||
call plastic_isotropic_result(ph,group//'mechanical/')
|
||||
|
||||
case(PLASTIC_PHENOPOWERLAW_ID)
|
||||
case(MECHANICAL_PLASTICITY_PHENOPOWERLAW)
|
||||
call plastic_phenopowerlaw_result(ph,group//'mechanical/')
|
||||
|
||||
case(PLASTIC_KINEHARDENING_ID)
|
||||
case(MECHANICAL_PLASTICITY_KINEHARDENING)
|
||||
call plastic_kinehardening_result(ph,group//'mechanical/')
|
||||
|
||||
case(PLASTIC_DISLOTWIN_ID)
|
||||
case(MECHANICAL_PLASTICITY_DISLOTWIN)
|
||||
call plastic_dislotwin_result(ph,group//'mechanical/')
|
||||
|
||||
case(PLASTIC_DISLOTUNGSTEN_ID)
|
||||
case(MECHANICAL_PLASTICITY_DISLOTUNGSTEN)
|
||||
call plastic_dislotungsten_result(ph,group//'mechanical/')
|
||||
|
||||
case(PLASTIC_NONLOCAL_ID)
|
||||
case(MECHANICAL_PLASTICITY_NONLOCAL)
|
||||
call plastic_nonlocal_result(ph,group//'mechanical/')
|
||||
|
||||
end select
|
||||
|
|
@ -357,9 +377,9 @@ end subroutine mechanical_result
|
|||
!> @brief calculation of stress (P) with time integration based on a residuum in Lp and
|
||||
!> intermediate acceleration of the Newton-Raphson correction
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
||||
function integrateStress(F,Fp0,Fi0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pREAL), dimension(3,3), intent(in) :: F,subFp0,subFi0
|
||||
real(pREAL), dimension(3,3), intent(in) :: F,Fp0,Fi0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
integer, intent(in) :: ph, en
|
||||
|
||||
|
|
@ -419,9 +439,9 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
Lpguess = phase_mechanical_Lp(ph)%data(1:3,1:3,en) ! take as first guess
|
||||
Liguess = phase_mechanical_Li(ph)%data(1:3,1:3,en) ! take as first guess
|
||||
|
||||
call math_invert33(invFp_current,error=error,A=subFp0)
|
||||
call math_invert33(invFp_current,error=error,A=Fp0)
|
||||
if (error) return ! error
|
||||
call math_invert33(invFi_current,error=error,A=subFi0)
|
||||
call math_invert33(invFi_current,error=error,A=Fi0)
|
||||
if (error) return ! error
|
||||
|
||||
A = matmul(F,invFp_current) ! intermediate tensor needed later to calculate dFe_dLp
|
||||
|
|
@ -434,7 +454,7 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
NiterationStressLi = 0
|
||||
LiLoop: do
|
||||
NiterationStressLi = NiterationStressLi + 1
|
||||
if (NiterationStressLi>num%nStress) return ! error
|
||||
if (NiterationStressLi>num%nStress_Li) return ! error
|
||||
|
||||
invFi_new = matmul(invFi_current,math_I3 - Delta_t*Liguess)
|
||||
Fi_new = math_inv33(invFi_new)
|
||||
|
|
@ -447,7 +467,7 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
NiterationStressLp = 0
|
||||
LpLoop: do
|
||||
NiterationStressLp = NiterationStressLp + 1
|
||||
if (NiterationStressLp>num%nStress) return ! error
|
||||
if (NiterationStressLp>num%nStress_Lp) return ! error
|
||||
|
||||
B = math_I3 - Delta_t*Lpguess
|
||||
Fe = matmul(matmul(A,B), invFi_new)
|
||||
|
|
@ -458,8 +478,8 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
S, Fi_new, ph,en)
|
||||
|
||||
!* update current residuum and check for convergence of loop
|
||||
atol_Lp = max(num%rtol_crystalliteStress * max(norm2(Lpguess),norm2(Lp_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
||||
num%atol_crystalliteStress) ! minimum lower cutoff
|
||||
atol_Lp = max(num%rtol_Lp * max(norm2(Lpguess),norm2(Lp_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
||||
num%atol_Lp) ! minimum lower cutoff
|
||||
residuumLp = Lpguess - Lp_constitutive
|
||||
|
||||
if (any(IEEE_is_NaN(residuumLp))) then
|
||||
|
|
@ -471,7 +491,7 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
Lpguess_old = Lpguess
|
||||
steplengthLp = 1.0_pREAL ! ...proceed with normal step length (calculate new search direction)
|
||||
else ! not converged and residuum not improved...
|
||||
steplengthLp = num%subStepSizeLp * steplengthLp ! ...try with smaller step length in same direction
|
||||
steplengthLp = num%stepSizeLp * steplengthLp ! ...try with smaller step length in same direction
|
||||
Lpguess = Lpguess_old &
|
||||
+ deltaLp * stepLengthLp
|
||||
cycle LpLoop
|
||||
|
|
@ -499,8 +519,8 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
S, Fi_new, ph,en)
|
||||
|
||||
!* update current residuum and check for convergence of loop
|
||||
atol_Li = max(num%rtol_crystalliteStress * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
||||
num%atol_crystalliteStress) ! minimum lower cutoff
|
||||
atol_Li = max(num%rtol_Li * max(norm2(Liguess),norm2(Li_constitutive)), & ! absolute tolerance from largest acceptable relative error
|
||||
num%atol_Li) ! minimum lower cutoff
|
||||
residuumLi = Liguess - Li_constitutive
|
||||
if (any(IEEE_is_NaN(residuumLi))) then
|
||||
return ! error
|
||||
|
|
@ -511,13 +531,13 @@ function integrateStress(F,subFp0,subFi0,Delta_t,ph,en) result(broken)
|
|||
Liguess_old = Liguess
|
||||
steplengthLi = 1.0_pREAL ! ...proceed with normal step length (calculate new search direction)
|
||||
else ! not converged and residuum not improved...
|
||||
steplengthLi = num%subStepSizeLi * steplengthLi ! ...try with smaller step length in same direction
|
||||
steplengthLi = num%stepSizeLi * steplengthLi ! ...try with smaller step length in same direction
|
||||
Liguess = Liguess_old &
|
||||
+ deltaLi * steplengthLi
|
||||
cycle LiLoop
|
||||
end if
|
||||
|
||||
calculateJacobiLi: if (mod(jacoCounterLi, num%iJacoLpresiduum) == 0) then
|
||||
calculateJacobiLi: if (mod(jacoCounterLi, num%iJacoLiresiduum) == 0) then
|
||||
jacoCounterLi = jacoCounterLi + 1
|
||||
|
||||
temp_33 = matmul(matmul(A,B),invFi_current)
|
||||
|
|
@ -562,10 +582,10 @@ end function integrateStress
|
|||
!> @brief integrate stress, state with adaptive 1st order explicit Euler method
|
||||
!> using Fixed Point Iteration to adapt the stepsize
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
function integrateStateFPI(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pREAL), intent(in),dimension(:) :: subState0
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
||||
real(pREAL), intent(in),dimension(:) :: state0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
|
|
@ -591,14 +611,14 @@ function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(b
|
|||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState * Delta_t
|
||||
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState * Delta_t
|
||||
|
||||
iteration: do NiterationState = 1, num%nState
|
||||
|
||||
dotState_last(1:sizeDotState,2) = merge(dotState_last(1:sizeDotState,1),0.0_pREAL, nIterationState > 1)
|
||||
dotState_last(1:sizeDotState,1) = dotState
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
broken = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
||||
if (broken) exit iteration
|
||||
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
|
|
@ -608,7 +628,7 @@ function integrateStateFPI(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(b
|
|||
dotState = dotState * zeta &
|
||||
+ dotState_last(1:sizeDotState,1) * (1.0_pREAL - zeta)
|
||||
r = plasticState(ph)%state(1:sizeDotState,en) &
|
||||
- subState0 &
|
||||
- state0 &
|
||||
- dotState * Delta_t
|
||||
plasticState(ph)%state(1:sizeDotState,en) = plasticState(ph)%state(1:sizeDotState,en) - r
|
||||
|
||||
|
|
@ -650,10 +670,10 @@ end function integrateStateFPI
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief integrate state with 1st order explicit Euler method
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
function integrateStateEuler(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pREAL), intent(in),dimension(:) :: subState0
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
||||
real(pREAL), intent(in),dimension(:) :: state0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
|
|
@ -673,16 +693,12 @@ function integrateStateEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result
|
|||
if (any(IEEE_is_NaN(dotState))) return
|
||||
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
|
||||
#else
|
||||
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
|
||||
#endif
|
||||
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
||||
|
||||
broken = plastic_deltaState(ph,en)
|
||||
if (broken) return
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
broken = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
||||
|
||||
end function integrateStateEuler
|
||||
|
||||
|
|
@ -690,10 +706,10 @@ end function integrateStateEuler
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief integrate stress, state with 1st order Euler method with adaptive step size
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
function integrateStateAdaptiveEuler(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pREAL), intent(in),dimension(:) :: subState0
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
||||
real(pREAL), intent(in),dimension(:) :: state0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
integer, intent(in) :: &
|
||||
ph, &
|
||||
|
|
@ -716,16 +732,12 @@ function integrateStateAdaptiveEuler(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en
|
|||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
|
||||
r = - dotState * 0.5_pREAL * Delta_t
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
|
||||
#else
|
||||
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
|
||||
#endif
|
||||
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
||||
|
||||
broken = plastic_deltaState(ph,en)
|
||||
if (broken) return
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
broken = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
||||
if (broken) return
|
||||
|
||||
dotState = plastic_dotState(Delta_t,ph,en)
|
||||
|
|
@ -741,10 +753,10 @@ end function integrateStateAdaptiveEuler
|
|||
!---------------------------------------------------------------------------------------------------
|
||||
!> @brief Integrate state (including stress integration) with the classic Runge Kutta method
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
function integrateStateRK4(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pREAL), intent(in),dimension(:) :: subState0
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
||||
real(pREAL), intent(in),dimension(:) :: state0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
integer, intent(in) :: ph, en
|
||||
logical :: broken
|
||||
|
|
@ -761,7 +773,7 @@ function integrateStateRK4(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(b
|
|||
B = [6.0_pREAL, 3.0_pREAL, 3.0_pREAL, 6.0_pREAL]**(-1)
|
||||
|
||||
|
||||
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C)
|
||||
broken = integrateStateRK(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en,A,B,C)
|
||||
|
||||
end function integrateStateRK4
|
||||
|
||||
|
|
@ -769,10 +781,10 @@ end function integrateStateRK4
|
|||
!---------------------------------------------------------------------------------------------------
|
||||
!> @brief Integrate state (including stress integration) with the Cash-Carp method
|
||||
!---------------------------------------------------------------------------------------------------
|
||||
function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) result(broken)
|
||||
function integrateStateRKCK45(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en) result(broken)
|
||||
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pREAL), intent(in),dimension(:) :: subState0
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
||||
real(pREAL), intent(in),dimension(:) :: state0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
integer, intent(in) :: ph, en
|
||||
logical :: broken
|
||||
|
|
@ -796,7 +808,7 @@ function integrateStateRKCK45(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en) resul
|
|||
13525.0_pREAL/55296.0_pREAL, 277.0_pREAL/14336.0_pREAL, 1._pREAL/4._pREAL]
|
||||
|
||||
|
||||
broken = integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
|
||||
broken = integrateStateRK(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en,A,B,C,DB)
|
||||
|
||||
end function integrateStateRKCK45
|
||||
|
||||
|
|
@ -805,10 +817,10 @@ end function integrateStateRKCK45
|
|||
!> @brief Integrate state (including stress integration) with an explicit Runge-Kutta method or an
|
||||
!! embedded explicit Runge-Kutta method
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB) result(broken)
|
||||
function integrateStateRK(F_0,F,Fp0,Fi0,state0,Delta_t,ph,en,A,B,C,DB) result(broken)
|
||||
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,subFp0,subFi0
|
||||
real(pREAL), intent(in),dimension(:) :: subState0
|
||||
real(pREAL), intent(in),dimension(3,3) :: F_0,F,Fp0,Fi0
|
||||
real(pREAL), intent(in),dimension(:) :: state0
|
||||
real(pREAL), intent(in) :: Delta_t
|
||||
real(pREAL), dimension(:,:), intent(in) :: A
|
||||
real(pREAL), dimension(:), intent(in) :: B, C
|
||||
|
|
@ -841,20 +853,12 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
|
|||
dotState = A(1,stage) * plastic_RKdotState(1:sizeDotState,1)
|
||||
|
||||
do n = 2, stage
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
dotState = dotState + A(n,stage)*plastic_RKdotState(1:sizeDotState,n)
|
||||
#else
|
||||
dotState = IEEE_FMA(A(n,stage),plastic_RKdotState(1:sizeDotState,n),dotState)
|
||||
#endif
|
||||
end do
|
||||
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
|
||||
#else
|
||||
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
|
||||
#endif
|
||||
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
||||
|
||||
broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),subFp0,subFi0,Delta_t*C(stage), ph,en)
|
||||
broken = integrateStress(F_0+(F-F_0)*Delta_t*C(stage),Fp0,Fi0,Delta_t*C(stage), ph,en)
|
||||
if (broken) exit
|
||||
|
||||
dotState = plastic_dotState(Delta_t*C(stage), ph,en)
|
||||
|
|
@ -866,11 +870,7 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
|
|||
|
||||
plastic_RKdotState(1:sizeDotState,size(B)) = dotState
|
||||
dotState = matmul(plastic_RKdotState,B)
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
plasticState(ph)%state(1:sizeDotState,en) = subState0 + dotState*Delta_t
|
||||
#else
|
||||
plasticState(ph)%state(1:sizeDotState,en) = IEEE_FMA(dotState,Delta_t,subState0)
|
||||
#endif
|
||||
plasticState(ph)%state(1:sizeDotState,en) = state0 + dotState*Delta_t
|
||||
|
||||
if (present(DB)) &
|
||||
broken = .not. converged(matmul(plastic_RKdotState(1:sizeDotState,1:size(DB)),DB) * Delta_t, &
|
||||
|
|
@ -882,7 +882,7 @@ function integrateStateRK(F_0,F,subFp0,subFi0,subState0,Delta_t,ph,en,A,B,C,DB)
|
|||
broken = plastic_deltaState(ph,en)
|
||||
if (broken) return
|
||||
|
||||
broken = integrateStress(F,subFp0,subFi0,Delta_t,ph,en)
|
||||
broken = integrateStress(F,Fp0,Fi0,Delta_t,ph,en)
|
||||
|
||||
end function integrateStateRK
|
||||
|
||||
|
|
@ -993,75 +993,75 @@ module function phase_mechanical_constitutive(Delta_t,co,ce) result(converged_)
|
|||
logical :: converged_
|
||||
|
||||
real(pREAL) :: &
|
||||
formerSubStep
|
||||
formerStep
|
||||
integer :: &
|
||||
ph, en, sizeDotState
|
||||
logical :: todo
|
||||
real(pREAL) :: subFrac,subStep
|
||||
real(pREAL) :: stepFrac,step
|
||||
real(pREAL), dimension(3,3) :: &
|
||||
subFp0, &
|
||||
subFi0, &
|
||||
subLp0, &
|
||||
subLi0, &
|
||||
subF0, &
|
||||
subF
|
||||
real(pREAL), dimension(plasticState(material_ID_phase(co,ce))%sizeState) :: subState0
|
||||
Fp0, &
|
||||
Fi0, &
|
||||
Lp0, &
|
||||
Li0, &
|
||||
F0, &
|
||||
F
|
||||
real(pREAL), dimension(plasticState(material_ID_phase(co,ce))%sizeState) :: state0
|
||||
|
||||
|
||||
ph = material_ID_phase(co,ce)
|
||||
en = material_entry_phase(co,ce)
|
||||
|
||||
subState0 = plasticState(ph)%state0(:,en)
|
||||
subLi0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
|
||||
subLp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en)
|
||||
subFp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
|
||||
subFi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
|
||||
subF0 = phase_mechanical_F0(ph)%data(1:3,1:3,en)
|
||||
subFrac = 0.0_pREAL
|
||||
state0 = plasticState(ph)%state0(:,en)
|
||||
Li0 = phase_mechanical_Li0(ph)%data(1:3,1:3,en)
|
||||
Lp0 = phase_mechanical_Lp0(ph)%data(1:3,1:3,en)
|
||||
Fp0 = phase_mechanical_Fp0(ph)%data(1:3,1:3,en)
|
||||
Fi0 = phase_mechanical_Fi0(ph)%data(1:3,1:3,en)
|
||||
F0 = phase_mechanical_F0(ph)%data(1:3,1:3,en)
|
||||
stepFrac = 0.0_pREAL
|
||||
todo = .true.
|
||||
subStep = 1.0_pREAL/num%subStepSizeCryst
|
||||
converged_ = .false. ! pretend failed step of 1/subStepSizeCryst
|
||||
step = 1.0_pREAL/num%stepSizeCryst
|
||||
converged_ = .false. ! pretend failed step of 1/stepSizeCryst
|
||||
|
||||
todo = .true.
|
||||
cutbackLooping: do while (todo)
|
||||
|
||||
if (converged_) then
|
||||
formerSubStep = subStep
|
||||
subFrac = subFrac + subStep
|
||||
subStep = min(1.0_pREAL - subFrac, num%stepIncreaseCryst * subStep)
|
||||
formerStep = step
|
||||
stepFrac = stepFrac + step
|
||||
step = min(1.0_pREAL - stepFrac, num%stepIncreaseCryst * step)
|
||||
|
||||
todo = subStep > 0.0_pREAL ! still time left to integrate on?
|
||||
todo = step > 0.0_pREAL ! still time left to integrate on?
|
||||
|
||||
if (todo) then
|
||||
subF0 = subF
|
||||
subLp0 = phase_mechanical_Lp(ph)%data(1:3,1:3,en)
|
||||
subLi0 = phase_mechanical_Li(ph)%data(1:3,1:3,en)
|
||||
subFp0 = phase_mechanical_Fp(ph)%data(1:3,1:3,en)
|
||||
subFi0 = phase_mechanical_Fi(ph)%data(1:3,1:3,en)
|
||||
subState0 = plasticState(ph)%state(:,en)
|
||||
F0 = F
|
||||
Lp0 = phase_mechanical_Lp(ph)%data(1:3,1:3,en)
|
||||
Li0 = phase_mechanical_Li(ph)%data(1:3,1:3,en)
|
||||
Fp0 = phase_mechanical_Fp(ph)%data(1:3,1:3,en)
|
||||
Fi0 = phase_mechanical_Fi(ph)%data(1:3,1:3,en)
|
||||
state0 = plasticState(ph)%state(:,en)
|
||||
end if
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! cut back (reduced time and restore)
|
||||
else
|
||||
subStep = num%subStepSizeCryst * subStep
|
||||
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = subFp0
|
||||
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = subFi0
|
||||
step = num%stepSizeCryst * step
|
||||
phase_mechanical_Fp(ph)%data(1:3,1:3,en) = Fp0
|
||||
phase_mechanical_Fi(ph)%data(1:3,1:3,en) = Fi0
|
||||
phase_mechanical_S(ph)%data(1:3,1:3,en) = phase_mechanical_S0(ph)%data(1:3,1:3,en)
|
||||
if (subStep < 1.0_pREAL) then ! actual (not initial) cutback
|
||||
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = subLp0
|
||||
phase_mechanical_Li(ph)%data(1:3,1:3,en) = subLi0
|
||||
if (step < 1.0_pREAL) then ! actual (not initial) cutback
|
||||
phase_mechanical_Lp(ph)%data(1:3,1:3,en) = Lp0
|
||||
phase_mechanical_Li(ph)%data(1:3,1:3,en) = Li0
|
||||
end if
|
||||
plasticState(ph)%state(:,en) = subState0
|
||||
todo = subStep > num%subStepMinCryst ! still on track or already done (beyond repair)
|
||||
plasticState(ph)%state(:,en) = state0
|
||||
todo = step > num%stepMinCryst ! still on track or already done (beyond repair)
|
||||
end if
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! prepare for integration
|
||||
if (todo) then
|
||||
sizeDotState = plasticState(ph)%sizeDotState
|
||||
subF = subF0 &
|
||||
+ subStep * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en))
|
||||
converged_ = .not. integrateState(subF0,subF,subFp0,subFi0,subState0(1:sizeDotState),subStep * Delta_t,ph,en)
|
||||
F = F0 &
|
||||
+ step * (phase_mechanical_F(ph)%data(1:3,1:3,en) - phase_mechanical_F0(ph)%data(1:3,1:3,en))
|
||||
converged_ = .not. integrateState(F0,F,Fp0,Fi0,state0(1:sizeDotState),step * Delta_t,ph,en)
|
||||
end if
|
||||
|
||||
end do cutbackLooping
|
||||
|
|
@ -1154,18 +1154,12 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
|
|||
else
|
||||
lhs_3333 = 0.0_pREAL; rhs_3333 = 0.0_pREAL
|
||||
do o=1,3; do p=1,3
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
lhs_3333(1:3,1:3,o,p) = lhs_3333(1:3,1:3,o,p) &
|
||||
+ matmul(invSubFi0,dLidFi(1:3,1:3,o,p)) * Delta_t
|
||||
lhs_3333(1:3,o,1:3,p) = lhs_3333(1:3,o,1:3,p) &
|
||||
+ invFi*invFi(p,o)
|
||||
rhs_3333(1:3,1:3,o,p) = rhs_3333(1:3,1:3,o,p) &
|
||||
- matmul(invSubFi0,dLidS(1:3,1:3,o,p)) * Delta_t
|
||||
#else
|
||||
lhs_3333(1:3,1:3,o,p) = IEEE_FMA(matmul(invSubFi0,dLidFi(1:3,1:3,o,p)),Delta_t,lhs_3333(1:3,1:3,o,p))
|
||||
lhs_3333(1:3,o,1:3,p) = IEEE_FMA(invFi,invFi(p,o),lhs_3333(1:3,o,1:3,p))
|
||||
rhs_3333(1:3,1:3,o,p) = IEEE_FMA(matmul(invSubFi0,dLidS(1:3,1:3,o,p)),-Delta_t,rhs_3333(1:3,1:3,o,p))
|
||||
#endif
|
||||
end do; end do
|
||||
call math_invert(temp_99,error,math_3333to99(lhs_3333))
|
||||
if (error) then
|
||||
|
|
@ -1194,12 +1188,8 @@ module function phase_mechanical_dPdF(Delta_t,co,ce) result(dPdF)
|
|||
temp_3333(1:3,1:3,p,o) = matmul(matmul(temp_33_2,dLpdS(1:3,1:3,p,o)), invFi) &
|
||||
+ matmul(temp_33_3,dLidS(1:3,1:3,p,o))
|
||||
end do; end do
|
||||
#ifndef __INTEL_LLVM_COMPILER
|
||||
lhs_3333 = math_mul3333xx3333(dSdFe,temp_3333) * Delta_t &
|
||||
+ math_mul3333xx3333(dSdFi,dFidS)
|
||||
#else
|
||||
lhs_3333 = IEEE_FMA(math_mul3333xx3333(dSdFe,temp_3333),Delta_t,math_mul3333xx3333(dSdFi,dFidS))
|
||||
#endif
|
||||
|
||||
call math_invert(temp_99,error,math_eye(9)+math_3333to99(lhs_3333))
|
||||
if (error) then
|
||||
|
|
|
|||
|
|
@ -3,15 +3,7 @@ submodule(phase:mechanical) eigen
|
|||
integer, dimension(:), allocatable :: &
|
||||
Nmodels
|
||||
|
||||
integer(kind(EIGEN_UNDEFINED_ID)), dimension(:,:), allocatable :: &
|
||||
model
|
||||
integer(kind(EIGEN_UNDEFINED_ID)), dimension(:), allocatable :: &
|
||||
model_damage
|
||||
|
||||
interface
|
||||
module function damage_anisobrittle_init() result(myKinematics)
|
||||
logical, dimension(:), allocatable :: myKinematics
|
||||
end function damage_anisobrittle_init
|
||||
|
||||
module function thermalexpansion_init(kinematics_length) result(myKinematics)
|
||||
integer, intent(in) :: kinematics_length
|
||||
|
|
@ -60,17 +52,12 @@ module subroutine eigen_init(phases)
|
|||
Nmodels(ph) = kinematics%length
|
||||
end do
|
||||
|
||||
allocate(model(maxval(Nmodels),phases%length), source = EIGEN_undefined_ID)
|
||||
allocate(mechanical_eigen_kinematics_type(maxval(Nmodels),phases%length), source = UNDEFINED)
|
||||
|
||||
if (maxval(Nmodels) /= 0) then
|
||||
where(thermalexpansion_init(maxval(Nmodels))) model = EIGEN_thermal_expansion_ID
|
||||
where(thermalexpansion_init(maxval(Nmodels))) mechanical_eigen_kinematics_type = MECHANICAL_EIGEN_THERMALEXPANSION
|
||||
end if
|
||||
|
||||
allocate(model_damage(phases%length), source = EIGEN_UNDEFINED_ID)
|
||||
|
||||
where(damage_anisobrittle_init()) model_damage = EIGEN_cleavage_opening_ID
|
||||
|
||||
|
||||
end subroutine eigen_init
|
||||
|
||||
|
||||
|
|
@ -108,34 +95,6 @@ function kinematics_active(kinematics_label,kinematics_length) result(active_ki
|
|||
end function kinematics_active
|
||||
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Checks if a damage kinematic mechanism is active.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function kinematics_active2(kinematics_label) result(active_kinematics)
|
||||
|
||||
character(len=*), intent(in) :: kinematics_label !< name of kinematic mechanism
|
||||
logical, dimension(:), allocatable :: active_kinematics
|
||||
|
||||
type(tDict), pointer :: &
|
||||
phases, &
|
||||
phase, &
|
||||
kinematics_type
|
||||
integer :: ph
|
||||
|
||||
|
||||
phases => config_material%get_dict('phase')
|
||||
allocate(active_kinematics(phases%length), source = .false.)
|
||||
do ph = 1, phases%length
|
||||
phase => phases%get_dict(ph)
|
||||
kinematics_type => phase%get_dict('damage',defaultVal=emptyDict)
|
||||
active_kinematics(ph) = kinematics_type%get_asStr('type',defaultVal='n/a') == kinematics_label
|
||||
end do
|
||||
|
||||
|
||||
end function kinematics_active2
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief contains the constitutive equation for calculating the velocity gradient
|
||||
! ToDo: MD: S is Mi?
|
||||
|
|
@ -173,17 +132,9 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
|
|||
dLi_dFi = 0.0_pREAL
|
||||
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
case (PLASTIC_isotropic_ID) plasticType
|
||||
call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S ,ph,en)
|
||||
Li = Li + my_Li
|
||||
dLi_dS = dLi_dS + my_dLi_dS
|
||||
active = .true.
|
||||
end select plasticType
|
||||
|
||||
KinematicsLoop: do k = 1, Nmodels(ph)
|
||||
kinematicsType: select case (model(k,ph))
|
||||
case (EIGEN_thermal_expansion_ID) kinematicsType
|
||||
kinematicsType: select case (mechanical_eigen_kinematics_type(k,ph))
|
||||
case (MECHANICAL_EIGEN_THERMALEXPANSION) kinematicsType
|
||||
call thermalexpansion_LiAndItsTangent(my_Li, my_dLi_dS, ph,en)
|
||||
Li = Li + my_Li
|
||||
dLi_dS = dLi_dS + my_dLi_dS
|
||||
|
|
@ -191,13 +142,21 @@ module subroutine phase_LiAndItsTangents(Li, dLi_dS, dLi_dFi, &
|
|||
end select kinematicsType
|
||||
end do KinematicsLoop
|
||||
|
||||
select case (model_damage(ph))
|
||||
case (EIGEN_cleavage_opening_ID)
|
||||
plasticType: select case (mechanical_plasticity_type(ph))
|
||||
case (MECHANICAL_PLASTICITY_ISOTROPIC) plasticType
|
||||
call plastic_isotropic_LiAndItsTangent(my_Li, my_dLi_dS, S ,ph,en)
|
||||
Li = Li + my_Li
|
||||
dLi_dS = dLi_dS + my_dLi_dS
|
||||
active = .true.
|
||||
end select plasticType
|
||||
|
||||
damageType: select case (damage_type(ph))
|
||||
case (DAMAGE_ANISOBRITTLE)
|
||||
call damage_anisobrittle_LiAndItsTangent(my_Li, my_dLi_dS, S, ph, en)
|
||||
Li = Li + my_Li
|
||||
dLi_dS = dLi_dS + my_dLi_dS
|
||||
active = .true.
|
||||
end select
|
||||
end select damageType
|
||||
|
||||
if (.not. active) return
|
||||
|
||||
|
|
|
|||
|
|
@ -1,30 +0,0 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @author Luv Sharma, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Pratheek Shanthraj, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief material subroutine incorporating kinematics resulting from opening of cleavage planes
|
||||
!> @details to be done
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(phase:eigen) cleavageopening
|
||||
|
||||
contains
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief module initialization
|
||||
!> @details reads in material parameters, allocates arrays, and does sanity checks
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module function damage_anisobrittle_init() result(myKinematics)
|
||||
|
||||
logical, dimension(:), allocatable :: myKinematics
|
||||
|
||||
|
||||
myKinematics = kinematics_active2('anisobrittle')
|
||||
if (count(myKinematics) == 0) return
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical:eigen:cleavageopening init -+>>>'
|
||||
print'(/,a,i2)', ' # phases: ',count(myKinematics); flush(IO_STDOUT)
|
||||
|
||||
end function damage_anisobrittle_init
|
||||
|
||||
|
||||
end submodule cleavageopening
|
||||
|
|
@ -27,7 +27,7 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
|
|||
integer, intent(in) :: kinematics_length
|
||||
logical, dimension(:,:), allocatable :: myKinematics
|
||||
|
||||
integer :: Ninstances, p, k
|
||||
integer :: p, k
|
||||
type(tList), pointer :: &
|
||||
kinematics
|
||||
type(tDict), pointer :: &
|
||||
|
|
@ -37,15 +37,13 @@ module function thermalexpansion_init(kinematics_length) result(myKinematics)
|
|||
|
||||
|
||||
myKinematics = kinematics_active('thermalexpansion',kinematics_length)
|
||||
Ninstances = count(myKinematics)
|
||||
print'(/,a,i2)', ' # phases: ',Ninstances; flush(IO_STDOUT)
|
||||
if (Ninstances == 0) return
|
||||
if (count(myKinematics) == 0) return
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical:eigen:thermalexpansion init -+>>>'
|
||||
|
||||
print'(/,1x,a,1x,i0)', '# phases:',count(myKinematics); flush(IO_STDOUT)
|
||||
|
||||
phases => config_material%get_dict('phase')
|
||||
allocate(param(Ninstances))
|
||||
allocate(param(count(myKinematics)))
|
||||
allocate(kinematics_thermal_expansion_instance(phases%length), source=0)
|
||||
|
||||
do p = 1, phases%length
|
||||
|
|
@ -92,7 +90,7 @@ module subroutine thermalexpansion_LiAndItsTangent(Li, dLi_dTstar, ph,me)
|
|||
Alpha = 0.0_pREAL
|
||||
Alpha(1,1) = prm%Alpha_11%at(T)
|
||||
if (any(phase_lattice(ph) == ['hP','tI'])) Alpha(3,3) = prm%Alpha_33%at(T)
|
||||
Alpha = lattice_symmetrize_33(Alpha,phase_lattice(ph))
|
||||
Alpha = crystal_symmetrize_33(Alpha,phase_lattice(ph))
|
||||
Li = dot_T * Alpha
|
||||
|
||||
end associate
|
||||
|
|
|
|||
|
|
@ -34,7 +34,7 @@ module subroutine elastic_init(phases)
|
|||
print'(/,1x,a)', '<<<+- phase:mechanical:elastic init -+>>>'
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical:elastic:Hooke init -+>>>'
|
||||
|
||||
print'(/,a,i0)', ' # phases: ',phases%length; flush(IO_STDOUT)
|
||||
print'(/,1x,a,1x,i0)', '# phases:',phases%length; flush(IO_STDOUT)
|
||||
|
||||
|
||||
allocate(param(phases%length))
|
||||
|
|
@ -43,7 +43,7 @@ module subroutine elastic_init(phases)
|
|||
phase => phases%get_dict(ph)
|
||||
mech => phase%get_dict('mechanical')
|
||||
elastic => mech%get_dict('elastic')
|
||||
print'(/,1x,a,i0,a)', 'phase ',ph,': '//phases%key(ph)
|
||||
print'(/,1x,a,1x,i0,a)', 'phase',ph,': '//phases%key(ph)
|
||||
refs = config_listReferences(elastic,indent=3)
|
||||
if (len(refs) > 0) print'(/,1x,a)', refs
|
||||
if (elastic%get_asStr('type') /= 'Hooke') call IO_error(200,ext_msg=elastic%get_asStr('type'))
|
||||
|
|
@ -97,7 +97,7 @@ pure module function elastic_C66(ph,en) result(C66)
|
|||
|
||||
if (phase_lattice(ph) == 'tI') C66(6,6) = prm%C_66%at(T)
|
||||
|
||||
C66 = lattice_symmetrize_C66(C66,phase_lattice(ph))
|
||||
C66 = crystal_symmetrize_C66(C66,phase_lattice(ph))
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -119,7 +119,7 @@ pure module function elastic_mu(ph,en,isotropic_bound) result(mu)
|
|||
|
||||
associate(prm => param(ph))
|
||||
|
||||
mu = lattice_isotropic_mu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
mu = crystal_isotropic_mu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -141,7 +141,7 @@ pure module function elastic_nu(ph,en,isotropic_bound) result(nu)
|
|||
|
||||
associate(prm => param(ph))
|
||||
|
||||
nu = lattice_isotropic_nu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
nu = crystal_isotropic_nu(elastic_C66(ph,en),isotropic_bound,phase_lattice(ph))
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -199,8 +199,8 @@ module function phase_homogenizedC66(ph,en) result(C)
|
|||
integer, intent(in) :: ph, en
|
||||
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
case (PLASTIC_DISLOTWIN_ID) plasticType
|
||||
plasticType: select case (mechanical_plasticity_type(ph))
|
||||
case (MECHANICAL_PLASTICITY_DISLOTWIN) plasticType
|
||||
C = plastic_dislotwin_homogenizedC(ph,en)
|
||||
case default plasticType
|
||||
C = elastic_C66(ph,en)
|
||||
|
|
|
|||
|
|
@ -211,17 +211,17 @@ contains
|
|||
module subroutine plastic_init
|
||||
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical:plastic init -+>>>'
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical:plasticity init -+>>>'
|
||||
|
||||
where(plastic_none_init()) phase_plasticity = PLASTIC_NONE_ID
|
||||
where(plastic_isotropic_init()) phase_plasticity = PLASTIC_ISOTROPIC_ID
|
||||
where(plastic_phenopowerlaw_init()) phase_plasticity = PLASTIC_PHENOPOWERLAW_ID
|
||||
where(plastic_kinehardening_init()) phase_plasticity = PLASTIC_KINEHARDENING_ID
|
||||
where(plastic_dislotwin_init()) phase_plasticity = PLASTIC_DISLOTWIN_ID
|
||||
where(plastic_dislotungsten_init()) phase_plasticity = PLASTIC_DISLOTUNGSTEN_ID
|
||||
where(plastic_nonlocal_init()) phase_plasticity = PLASTIC_NONLOCAL_ID
|
||||
where(plastic_none_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_NONE
|
||||
where(plastic_isotropic_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_ISOTROPIC
|
||||
where(plastic_phenopowerlaw_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_PHENOPOWERLAW
|
||||
where(plastic_kinehardening_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_KINEHARDENING
|
||||
where(plastic_dislotwin_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_DISLOTWIN
|
||||
where(plastic_dislotungsten_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_DISLOTUNGSTEN
|
||||
where(plastic_nonlocal_init()) mechanical_plasticity_type = MECHANICAL_PLASTICITY_NONLOCAL
|
||||
|
||||
if (any(phase_plasticity == PLASTIC_undefined_ID)) call IO_error(201)
|
||||
if (any(mechanical_plasticity_type == UNDEFINED)) call IO_error(201)
|
||||
|
||||
end subroutine plastic_init
|
||||
|
||||
|
|
@ -251,7 +251,7 @@ module subroutine plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
|
|||
i, j
|
||||
|
||||
|
||||
if (phase_plasticity(ph) == PLASTIC_NONE_ID) then
|
||||
if (mechanical_plasticity_type(ph) == MECHANICAL_PLASTICITY_NONE) then
|
||||
Lp = 0.0_pREAL
|
||||
dLp_dFi = 0.0_pREAL
|
||||
dLp_dS = 0.0_pREAL
|
||||
|
|
@ -259,24 +259,24 @@ module subroutine plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
|
|||
|
||||
Mp = matmul(matmul(transpose(Fi),Fi),S)
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
plasticType: select case (mechanical_plasticity_type(ph))
|
||||
|
||||
case (PLASTIC_ISOTROPIC_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_ISOTROPIC) plasticType
|
||||
call isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
|
||||
|
||||
case (PLASTIC_PHENOPOWERLAW_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_PHENOPOWERLAW) plasticType
|
||||
call phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
|
||||
|
||||
case (PLASTIC_KINEHARDENING_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_KINEHARDENING) plasticType
|
||||
call kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
|
||||
|
||||
case (PLASTIC_NONLOCAL_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_NONLOCAL) plasticType
|
||||
call nonlocal_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
|
||||
|
||||
case (PLASTIC_DISLOTWIN_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_DISLOTWIN) plasticType
|
||||
call dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
|
||||
|
||||
case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_DISLOTUNGSTEN) plasticType
|
||||
call dislotungsten_LpAndItsTangent(Lp,dLp_dMp,Mp,ph,en)
|
||||
|
||||
end select plasticType
|
||||
|
|
@ -308,28 +308,28 @@ module function plastic_dotState(subdt,ph,en) result(dotState)
|
|||
dotState
|
||||
|
||||
|
||||
if (phase_plasticity(ph) /= PLASTIC_NONE_ID) then
|
||||
if (mechanical_plasticity_type(ph) /= MECHANICAL_PLASTICITY_NONE) then
|
||||
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
|
||||
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),phase_mechanical_S(ph)%data(1:3,1:3,en))
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
plasticType: select case (mechanical_plasticity_type(ph))
|
||||
|
||||
case (PLASTIC_ISOTROPIC_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_ISOTROPIC) plasticType
|
||||
dotState = isotropic_dotState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_PHENOPOWERLAW_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_PHENOPOWERLAW) plasticType
|
||||
dotState = phenopowerlaw_dotState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_KINEHARDENING_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_KINEHARDENING) plasticType
|
||||
dotState = plastic_kinehardening_dotState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_DISLOTWIN_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_DISLOTWIN) plasticType
|
||||
dotState = dislotwin_dotState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_DISLOTUNGSTEN) plasticType
|
||||
dotState = dislotungsten_dotState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_NONLOCAL_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_NONLOCAL) plasticType
|
||||
call nonlocal_dotState(Mp,subdt,ph,en)
|
||||
dotState = plasticState(ph)%dotState(:,en)
|
||||
|
||||
|
|
@ -349,15 +349,15 @@ module subroutine plastic_dependentState(ph,en)
|
|||
en
|
||||
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
plasticType: select case (mechanical_plasticity_type(ph))
|
||||
|
||||
case (PLASTIC_DISLOTWIN_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_DISLOTWIN) plasticType
|
||||
call dislotwin_dependentState(ph,en)
|
||||
|
||||
case (PLASTIC_DISLOTUNGSTEN_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_DISLOTUNGSTEN) plasticType
|
||||
call dislotungsten_dependentState(ph,en)
|
||||
|
||||
case (PLASTIC_NONLOCAL_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_NONLOCAL) plasticType
|
||||
call nonlocal_dependentState(ph,en)
|
||||
|
||||
end select plasticType
|
||||
|
|
@ -384,19 +384,19 @@ module function plastic_deltaState(ph, en) result(broken)
|
|||
|
||||
broken = .false.
|
||||
|
||||
select case (phase_plasticity(ph))
|
||||
case (PLASTIC_NONLOCAL_ID,PLASTIC_KINEHARDENING_ID)
|
||||
select case (mechanical_plasticity_type(ph))
|
||||
case (MECHANICAL_PLASTICITY_NONLOCAL,MECHANICAL_PLASTICITY_KINEHARDENING)
|
||||
|
||||
Mp = matmul(matmul(transpose(phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
|
||||
phase_mechanical_Fi(ph)%data(1:3,1:3,en)),&
|
||||
phase_mechanical_S(ph)%data(1:3,1:3,en))
|
||||
|
||||
plasticType: select case (phase_plasticity(ph))
|
||||
plasticType: select case (mechanical_plasticity_type(ph))
|
||||
|
||||
case (PLASTIC_KINEHARDENING_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_KINEHARDENING) plasticType
|
||||
call plastic_kinehardening_deltaState(Mp,ph,en)
|
||||
|
||||
case (PLASTIC_NONLOCAL_ID) plasticType
|
||||
case (MECHANICAL_PLASTICITY_NONLOCAL) plasticType
|
||||
call plastic_nonlocal_deltaState(Mp,ph,en)
|
||||
|
||||
end select plasticType
|
||||
|
|
|
|||
|
|
@ -92,8 +92,9 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
real(pREAL),dimension(:), allocatable :: &
|
||||
f_edge, & !< edge character fraction of total dislocation density
|
||||
rho_mob_0, & !< initial dislocation density
|
||||
rho_dip_0, & !< initial dipole density
|
||||
a !< non-Schmid coefficients
|
||||
rho_dip_0 !< initial dipole density
|
||||
real(pREAL), dimension(:,:), allocatable :: &
|
||||
a_nS !< non-Schmid coefficients
|
||||
character(len=:), allocatable :: &
|
||||
refs, &
|
||||
extmsg
|
||||
|
|
@ -108,11 +109,11 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
if (count(myPlasticity) == 0) return
|
||||
|
||||
print'(/,1x,a)', '<<<+- phase:mechanical:plastic:dislotungsten init -+>>>'
|
||||
print'(/,a,i0)', ' # phases: ',count(myPlasticity); flush(IO_STDOUT)
|
||||
|
||||
print'(/,1x,a)', 'D. Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
|
||||
print'( 1x,a)', 'https://doi.org/10.1016/j.ijplas.2015.09.002'
|
||||
|
||||
print'(/,1x,a,1x,i0)', '# phases:',count(myPlasticity); flush(IO_STDOUT)
|
||||
|
||||
phases => config_material%get_dict('phase')
|
||||
allocate(param(phases%length))
|
||||
|
|
@ -149,16 +150,18 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
N_sl = pl%get_as1dInt('N_sl',defaultVal=emptyIntArray)
|
||||
prm%sum_N_sl = sum(abs(N_sl))
|
||||
slipActive: if (prm%sum_N_sl > 0) then
|
||||
prm%systems_sl = lattice_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P_sl = lattice_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
prm%systems_sl = crystal_labels_slip(N_sl,phase_lattice(ph))
|
||||
prm%P_sl = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
if (phase_lattice(ph) == 'cI') then
|
||||
a = pl%get_as1dReal('a_nonSchmid',defaultVal = emptyRealArray)
|
||||
prm%P_nS_pos = lattice_nonSchmidMatrix(N_sl,a,+1)
|
||||
prm%P_nS_neg = lattice_nonSchmidMatrix(N_sl,a,-1)
|
||||
allocate(a_nS(3,size(pl%get_as1dReal('a_nonSchmid_110',defaultVal=emptyRealArray))))
|
||||
a_nS(1,:) = pl%get_as1dReal('a_nonSchmid_110',defaultVal=emptyRealArray)
|
||||
prm%P_nS_pos = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph),nonSchmidCoefficients=a_nS,sense=+1)
|
||||
prm%P_nS_neg = crystal_SchmidMatrix_slip(N_sl,phase_lattice(ph),phase_cOverA(ph),nonSchmidCoefficients=a_nS,sense=-1)
|
||||
deallocate(a_nS)
|
||||
else
|
||||
prm%P_nS_pos = prm%P_sl
|
||||
prm%P_nS_neg = prm%P_sl
|
||||
prm%P_nS_pos = +prm%P_sl
|
||||
prm%P_nS_neg = -prm%P_sl
|
||||
end if
|
||||
|
||||
prm%dipoleformation = .not. pl%get_asBool('no_dipole_formation', defaultVal=.false.)
|
||||
|
|
@ -184,13 +187,13 @@ module function plastic_dislotungsten_init() result(myPlasticity)
|
|||
prm%d_caron = prm%b_sl * pl%get_asReal('D_a')
|
||||
prm%f_at = prm%b_sl**3*pl%get_asReal('f_at')
|
||||
|
||||
prm%h_sl_sl = lattice_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
|
||||
prm%h_sl_sl = crystal_interaction_SlipBySlip(N_sl,pl%get_as1dReal('h_sl-sl'), &
|
||||
phase_lattice(ph))
|
||||
|
||||
prm%forestProjection = spread( f_edge,1,prm%sum_N_sl) &
|
||||
* lattice_forestProjection_edge (N_sl,phase_lattice(ph),phase_cOverA(ph)) &
|
||||
* crystal_forestProjection_edge (N_sl,phase_lattice(ph),phase_cOverA(ph)) &
|
||||
+ spread(1.0_pREAL-f_edge,1,prm%sum_N_sl) &
|
||||
* lattice_forestProjection_screw(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
* crystal_forestProjection_screw(N_sl,phase_lattice(ph),phase_cOverA(ph))
|
||||
|
||||
! sanity checks
|
||||
if ( prm%D_0 < 0.0_pREAL) extmsg = trim(extmsg)//' D_0'
|
||||
|
|
@ -291,8 +294,7 @@ pure module subroutine dislotungsten_LpAndItsTangent(Lp,dLp_dMp, &
|
|||
real(pREAL) :: &
|
||||
T !< temperature
|
||||
real(pREAL), dimension(param(ph)%sum_N_sl) :: &
|
||||
dot_gamma_pos,dot_gamma_neg, &
|
||||
ddot_gamma_dtau_pos,ddot_gamma_dtau_neg
|
||||
dot_gamma, ddot_gamma_dtau
|
||||
|
||||
|
||||
T = thermal_T(ph,en)
|
||||
|
|
@ -301,13 +303,14 @@ pure module subroutine dislotungsten_LpAndItsTangent(Lp,dLp_dMp, &
|
|||
|
||||
associate(prm => param(ph))
|
||||
|
||||
call kinetics(Mp,T,ph,en,dot_gamma_pos,dot_gamma_neg,ddot_gamma_dtau_pos,ddot_gamma_dtau_neg)
|
||||
call kinetics(Mp,T,ph,en, dot_gamma,ddot_gamma_dtau)
|
||||
do i = 1, prm%sum_N_sl
|
||||
Lp = Lp + (dot_gamma_pos(i)+dot_gamma_neg(i))*prm%P_sl(1:3,1:3,i)
|
||||
Lp = Lp + dot_gamma(i)*prm%P_sl(1:3,1:3,i)
|
||||
forall (k=1:3,l=1:3,m=1:3,n=1:3) &
|
||||
dLp_dMp(k,l,m,n) = dLp_dMp(k,l,m,n) &
|
||||
+ ddot_gamma_dtau_pos(i) * prm%P_sl(k,l,i) * prm%P_nS_pos(m,n,i) &
|
||||
+ ddot_gamma_dtau_neg(i) * prm%P_sl(k,l,i) * prm%P_nS_neg(m,n,i)
|
||||
+ ddot_gamma_dtau(i) * prm%P_sl(k,l,i) &
|
||||
* merge(prm%P_nS_pos(m,n,i), &
|
||||
prm%P_nS_neg(m,n,i), dot_gamma(i)>0.0_pREAL)
|
||||
end do
|
||||
|
||||
end associate
|
||||
|
|
@ -329,52 +332,50 @@ module function dislotungsten_dotState(Mp,ph,en) result(dotState)
|
|||
dotState
|
||||
|
||||
real(pREAL), dimension(param(ph)%sum_N_sl) :: &
|
||||
dot_gamma_pos, dot_gamma_neg,&
|
||||
tau_pos,&
|
||||
tau_neg, &
|
||||
tau_eff, &
|
||||
v_cl, &
|
||||
dot_rho_dip_formation, &
|
||||
dot_rho_dip_climb, &
|
||||
d_hat
|
||||
real(pREAL) :: &
|
||||
mu, T
|
||||
mu, nu, T
|
||||
|
||||
|
||||
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph), &
|
||||
dot_rho_mob => dotState(indexDotState(ph)%rho_mob(1):indexDotState(ph)%rho_mob(2)), &
|
||||
dot_rho_dip => dotState(indexDotState(ph)%rho_dip(1):indexDotState(ph)%rho_dip(2)), &
|
||||
dot_gamma_sl => dotState(indexDotState(ph)%gamma_sl(1):indexDotState(ph)%gamma_sl(2)))
|
||||
dot_gamma => dotState(indexDotState(ph)%gamma_sl(1):indexDotState(ph)%gamma_sl(2)))
|
||||
|
||||
mu = elastic_mu(ph,en,prm%isotropic_bound)
|
||||
nu = elastic_nu(ph,en,prm%isotropic_bound)
|
||||
T = thermal_T(ph,en)
|
||||
|
||||
call kinetics(Mp,T,ph,en,&
|
||||
dot_gamma_pos,dot_gamma_neg, &
|
||||
tau_pos_out = tau_pos,tau_neg_out = tau_neg)
|
||||
dot_gamma, tau = tau_eff)
|
||||
|
||||
dot_gamma_sl = abs(dot_gamma_pos+dot_gamma_neg)
|
||||
dot_gamma = abs(dot_gamma)
|
||||
|
||||
where(dEq0((tau_pos+tau_neg)*0.5_pREAL))
|
||||
where(dEq0(dot_gamma))
|
||||
dot_rho_dip_formation = 0.0_pREAL
|
||||
dot_rho_dip_climb = 0.0_pREAL
|
||||
else where
|
||||
d_hat = math_clip(3.0_pREAL*mu*prm%b_sl/(16.0_pREAL*PI*abs(tau_pos+tau_neg)*0.5_pREAL), &
|
||||
prm%d_caron, & ! lower limit
|
||||
dst%Lambda_sl(:,en)) ! upper limit
|
||||
dot_rho_dip_formation = merge(2.0_pREAL*(d_hat-prm%d_caron)*stt%rho_mob(:,en)*dot_gamma_sl/prm%b_sl, &
|
||||
d_hat = math_clip(mu*prm%b_sl/(8.0_pREAL*PI*(1.0_pREAL-nu)*tau_eff), &
|
||||
left = prm%d_caron, & ! lower limit
|
||||
right = dst%Lambda_sl(:,en)) ! upper limit
|
||||
dot_rho_dip_formation = merge(dot_gamma * 2.0_pREAL*(d_hat-prm%d_caron)/prm%b_sl * stt%rho_mob(:,en), &
|
||||
0.0_pREAL, &
|
||||
prm%dipoleformation)
|
||||
v_cl = (3.0_pREAL*mu*prm%D_0*exp(-prm%Q_cl/(K_B*T))*prm%f_at/(TAU*K_B*T)) &
|
||||
v_cl = (3.0_pREAL*mu*prm%D_0*exp(-prm%Q_cl/(K_B*T))*prm%f_at/(2.0_pREAL*PI*K_B*T)) &
|
||||
* (1.0_pREAL/(d_hat+prm%d_caron))
|
||||
dot_rho_dip_climb = (4.0_pREAL*v_cl*stt%rho_dip(:,en))/(d_hat-prm%d_caron) ! ToDo: Discuss with Franz: Stress dependency?
|
||||
end where
|
||||
|
||||
dot_rho_mob = dot_gamma_sl/(prm%b_sl*dst%Lambda_sl(:,en)) & ! multiplication
|
||||
dot_rho_mob = dot_gamma / (prm%b_sl*dst%Lambda_sl(:,en)) & ! multiplication
|
||||
- dot_rho_dip_formation &
|
||||
- (2.0_pREAL*prm%d_caron)/prm%b_sl*stt%rho_mob(:,en)*dot_gamma_sl ! Spontaneous annihilation of 2 edges
|
||||
- dot_gamma * 2.0_pREAL*prm%d_caron/prm%b_sl * stt%rho_mob(:,en) ! spontaneous annihilation of 2 edges
|
||||
dot_rho_dip = dot_rho_dip_formation &
|
||||
- (2.0_pREAL*prm%d_caron)/prm%b_sl*stt%rho_dip(:,en)*dot_gamma_sl & ! Spontaneous annihilation of an edge with a dipole
|
||||
- dot_rho_dip_climb
|
||||
- dot_rho_dip_climb &
|
||||
- dot_gamma * 2.0_pREAL*prm%d_caron/prm%b_sl * stt%rho_dip(:,en) ! spontaneous annihilation of an edge with a dipole
|
||||
|
||||
end associate
|
||||
|
||||
|
|
@ -457,7 +458,7 @@ end subroutine plastic_dislotungsten_result
|
|||
! at the end since some of them are optional.
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
pure subroutine kinetics(Mp,T,ph,en, &
|
||||
dot_gamma_pos,dot_gamma_neg,ddot_gamma_dtau_pos,ddot_gamma_dtau_neg,tau_pos_out,tau_neg_out)
|
||||
dot_gamma,ddot_gamma_dtau,tau)
|
||||
|
||||
real(pREAL), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
|
|
@ -467,41 +468,34 @@ pure subroutine kinetics(Mp,T,ph,en, &
|
|||
ph, &
|
||||
en
|
||||
|
||||
real(pREAL), intent(out), dimension(param(ph)%sum_N_sl) :: &
|
||||
dot_gamma_pos, &
|
||||
dot_gamma_neg
|
||||
real(pREAL), intent(out), optional, dimension(param(ph)%sum_N_sl) :: &
|
||||
ddot_gamma_dtau_pos, &
|
||||
ddot_gamma_dtau_neg, &
|
||||
tau_pos_out, &
|
||||
tau_neg_out
|
||||
real(pREAL), dimension(param(ph)%sum_N_sl), intent(out) :: &
|
||||
dot_gamma
|
||||
real(pREAL), dimension(param(ph)%sum_N_sl), optional, intent(out) :: &
|
||||
ddot_gamma_dtau, &
|
||||
tau
|
||||
|
||||
real(pREAL), dimension(param(ph)%sum_N_sl) :: &
|
||||
StressRatio, &
|
||||
StressRatio_p,StressRatio_pminus1, &
|
||||
dvel, &
|
||||
tau_pos, tau_neg, tau_eff, &
|
||||
t_n,t_k, dtk,dtn
|
||||
integer :: j
|
||||
integer :: i
|
||||
|
||||
|
||||
associate(prm => param(ph), stt => state(ph), dst => dependentState(ph))
|
||||
|
||||
do j = 1, prm%sum_N_sl
|
||||
tau_pos(j) = math_tensordot(Mp,prm%P_nS_pos(1:3,1:3,j))
|
||||
tau_neg(j) = math_tensordot(Mp,prm%P_nS_neg(1:3,1:3,j))
|
||||
end do
|
||||
tau_pos = [(math_tensordot(Mp,prm%P_nS_pos(1:3,1:3,i)),i=1,prm%sum_N_sl)]
|
||||
tau_neg = [(math_tensordot(Mp,prm%P_nS_neg(1:3,1:3,i)),i=1,prm%sum_N_sl)]
|
||||
tau_eff = math_clip(max(tau_pos,tau_neg) - dst%tau_pass(:,en),left = 0.0_pREAL)
|
||||
|
||||
if (present(tau_pos_out)) tau_pos_out = tau_pos
|
||||
if (present(tau_neg_out)) tau_neg_out = tau_neg
|
||||
if (present(tau)) tau = tau_eff
|
||||
|
||||
associate(BoltzmannRatio => prm%Q_s/(K_B*T), &
|
||||
b_rho_half => stt%rho_mob(:,en) * prm%b_sl * 0.5_pREAL, &
|
||||
b_rho => stt%rho_mob(:,en) * prm%b_sl, &
|
||||
effectiveLength => dst%Lambda_sl(:,en) - prm%w)
|
||||
|
||||
tau_eff = abs(tau_pos)-dst%tau_pass(:,en)
|
||||
|
||||
significantPositiveTau: where(tau_eff > tol_math_check)
|
||||
where(tau_eff > tol_math_check)
|
||||
StressRatio = tau_eff/prm%tau_Peierls
|
||||
StressRatio_p = StressRatio** prm%p
|
||||
StressRatio_pminus1 = StressRatio**(prm%p-1.0_pREAL)
|
||||
|
|
@ -510,53 +504,21 @@ pure subroutine kinetics(Mp,T,ph,en, &
|
|||
/ (prm%omega*effectiveLength)
|
||||
t_k = effectiveLength * prm%B /(2.0_pREAL*prm%b_sl*tau_eff) ! corrected eq. (14)
|
||||
|
||||
dot_gamma_pos = b_rho_half * sign(prm%h/(t_n + t_k),tau_pos)
|
||||
else where significantPositiveTau
|
||||
dot_gamma_pos = 0.0_pREAL
|
||||
end where significantPositiveTau
|
||||
dot_gamma = b_rho * prm%h/(t_n + t_k) * merge(+1.0_pREAL,-1.0_pREAL, tau_pos>tau_neg)
|
||||
else where
|
||||
dot_gamma = 0.0_pREAL
|
||||
end where
|
||||
|
||||
if (present(ddot_gamma_dtau_pos)) then
|
||||
significantPositiveTau2: where(abs(tau_pos)-dst%tau_pass(:,en) > tol_math_check)
|
||||
if (present(ddot_gamma_dtau)) then
|
||||
where(tau_eff > tol_math_check)
|
||||
dtn = -1.0_pREAL * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pREAL-StressRatio_p)**(prm%q - 1.0_pREAL) &
|
||||
* StressRatio_pminus1 / prm%tau_Peierls
|
||||
dtk = -1.0_pREAL * t_k / tau_pos
|
||||
dtk = -1.0_pREAL * t_k / tau_eff
|
||||
|
||||
dvel = -1.0_pREAL * prm%h * (dtk + dtn) / (t_n + t_k)**2
|
||||
|
||||
ddot_gamma_dtau_pos = b_rho_half * dvel
|
||||
else where significantPositiveTau2
|
||||
ddot_gamma_dtau_pos = 0.0_pREAL
|
||||
end where significantPositiveTau2
|
||||
end if
|
||||
|
||||
tau_eff = abs(tau_neg)-dst%tau_pass(:,en)
|
||||
|
||||
significantNegativeTau: where(tau_eff > tol_math_check)
|
||||
StressRatio = tau_eff/prm%tau_Peierls
|
||||
StressRatio_p = StressRatio** prm%p
|
||||
StressRatio_pminus1 = StressRatio**(prm%p-1.0_pREAL)
|
||||
|
||||
t_n = prm%b_sl*exp(BoltzmannRatio*(1.0_pREAL-StressRatio_p) ** prm%q) &
|
||||
/ (prm%omega*effectiveLength)
|
||||
t_k = effectiveLength * prm%B /(2.0_pREAL*prm%b_sl*tau_eff) ! corrected eq. (14)
|
||||
|
||||
dot_gamma_neg = b_rho_half * sign(prm%h/(t_n + t_k),tau_neg)
|
||||
else where significantNegativeTau
|
||||
dot_gamma_neg = 0.0_pREAL
|
||||
end where significantNegativeTau
|
||||
|
||||
if (present(ddot_gamma_dtau_neg)) then
|
||||
significantNegativeTau2: where(abs(tau_neg)-dst%tau_pass(:,en) > tol_math_check)
|
||||
dtn = -1.0_pREAL * t_n * BoltzmannRatio * prm%p * prm%q * (1.0_pREAL-StressRatio_p)**(prm%q - 1.0_pREAL) &
|
||||
* StressRatio_pminus1 / prm%tau_Peierls
|
||||
dtk = -1.0_pREAL * t_k / tau_neg
|
||||
|
||||
dvel = -1.0_pREAL * prm%h * (dtk + dtn) / (t_n + t_k)**2
|
||||
|
||||
ddot_gamma_dtau_neg = b_rho_half * dvel
|
||||
else where significantNegativeTau2
|
||||
ddot_gamma_dtau_neg = 0.0_pREAL
|
||||
end where significantNegativeTau2
|
||||
ddot_gamma_dtau = -1.0_pREAL * dot_gamma * (dtn + dtk) / (t_n + t_k)
|
||||
else where
|
||||
ddot_gamma_dtau = 0.0_pREAL
|
||||
end where
|
||||
end if
|
||||
|
||||
end associate
|
||||
|
|
|
|||
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Reference in New Issue