Merge branch 'development' into user_defined_add_calculation
This commit is contained in:
Martin Diehl
commit
aadce1e554
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|
@ -50,7 +50,6 @@ variables:
|
|||
# Names of module files to load
|
||||
# ===============================================================================================
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||||
# ++++++++++++ Compiler +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
IntelCompiler16_4: "Compiler/Intel/16.4 Libraries/IMKL/2016"
|
||||
IntelCompiler17_8: "Compiler/Intel/17.8 Libraries/IMKL/2017"
|
||||
IntelCompiler18_4: "Compiler/Intel/18.4 Libraries/IMKL/2018"
|
||||
GNUCompiler8_2: "Compiler/GNU/8.2"
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||||
|
|
@ -70,10 +69,9 @@ variables:
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|||
PETSc_MPICH_Intel: "$PETSc3_10_3IMPI2018Intel18_4"
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||||
PETSc_MPICH_GNU: "$PETSc3_10_3MPICH3_3GNU8_2"
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||||
# ++++++++++++ commercial FEM ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
|
||||
MSC2018_1: "FEM/MSC/2018.1"
|
||||
MSC2019: "FEM/MSC/2019"
|
||||
MSC2019_1: "FEM/MSC/2019.1"
|
||||
# ------------ Defaults ----------------------------------------------
|
||||
MSC: "$MSC2019"
|
||||
MSC: "$MSC2019_1"
|
||||
IntelMarc: "$IntelCompiler17_8"
|
||||
HDF5Marc: "HDF5/1.10.5/Intel-17.8"
|
||||
# ++++++++++++ Documentation ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
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||||
|
|
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|||
2
PRIVATE
2
PRIVATE
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@ -1 +1 @@
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Subproject commit 464a0ebaf2e842d50d84a32c740638b25ae11354
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Subproject commit 3fc9d58a35614fd8ffa1179e634431eb457d0150
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@ -1,5 +1,5 @@
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# "set"-syntax needed only for tcsh (but works with bash and zsh)
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set DAMASK_NUM_THREADS = 4
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set DAMASK_NUM_THREADS = 4
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|
||||
set MSC_ROOT = /opt/msc
|
||||
set MARC_VERSION = 2019
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set MSC_ROOT = /opt/msc
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set MARC_VERSION = 2019.1
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|
|
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@ -9,8 +9,8 @@ source $ENV_ROOT/CONFIG
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set path = ($DAMASK_ROOT/bin $path)
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set SOLVER=`which DAMASK_spectral`
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if ( "x$DAMASK_NUM_THREADS" == "x" ) then
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set SOLVER=`which DAMASK_grid`
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if ( "x$DAMASK_NUM_THREADS" == "x" ) then
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set DAMASK_NUM_THREADS=1
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endif
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||||
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@ -30,7 +30,7 @@ if ( $?prompt ) then
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echo
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echo Using environment with ...
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||||
echo "DAMASK $DAMASK_ROOT"
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||||
echo "Grid Solver $SOLVER"
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echo "Grid Solver $SOLVER"
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||||
if ( $?PETSC_DIR) then
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echo "PETSc location $PETSC_DIR"
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endif
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||||
|
|
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|||
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@ -35,7 +35,7 @@ cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd
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|
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PATH=${DAMASK_ROOT}/bin:$PATH
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SOLVER=$(type -p DAMASK_spectral || true 2>/dev/null)
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SOLVER=$(type -p DAMASK_grid || true 2>/dev/null)
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[ "x$SOLVER" == "x" ] && SOLVER=$(blink 'Not found!')
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[ "x$DAMASK_NUM_THREADS" == "x" ] && DAMASK_NUM_THREADS=1
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@ -56,7 +56,7 @@ if [ ! -z "$PS1" ]; then
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echo
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||||
echo Using environment with ...
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||||
echo "DAMASK $DAMASK_ROOT $BRANCH"
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||||
echo "Grid Solver $SOLVER"
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||||
echo "Grid Solver $SOLVER"
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||||
if [ "x$PETSC_DIR" != "x" ]; then
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echo -n "PETSc location "
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||||
[ -d $PETSC_DIR ] && echo $PETSC_DIR || blink $PETSC_DIR
|
||||
|
|
|
|||
|
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@ -27,7 +27,7 @@ cd $DAMASK_ROOT >/dev/null; BRANCH=$(git branch 2>/dev/null| grep -E '^\* '); cd
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PATH=${DAMASK_ROOT}/bin:$PATH
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|
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SOLVER=$(which DAMASK_spectral || true 2>/dev/null)
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SOLVER=$(which DAMASK_grid || true 2>/dev/null)
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||||
[[ "x$SOLVER" == "x" ]] && SOLVER=$(blink 'Not found!')
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||||
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||||
[[ "x$DAMASK_NUM_THREADS" == "x" ]] && DAMASK_NUM_THREADS=1
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||||
|
|
@ -48,7 +48,7 @@ if [ ! -z "$PS1" ]; then
|
|||
echo
|
||||
echo "Using environment with ..."
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||||
echo "DAMASK $DAMASK_ROOT $BRANCH"
|
||||
echo "Grid Solver $SOLVER"
|
||||
echo "Grid Solver $SOLVER"
|
||||
if [ "x$PETSC_DIR" != "x" ]; then
|
||||
echo -n "PETSc location "
|
||||
[ -d $PETSC_DIR ] && echo $PETSC_DIR || blink $PETSC_DIR
|
||||
|
|
|
|||
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@ -1,24 +0,0 @@
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|||
### debugging parameters ###
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||||
|
||||
# example:
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||||
# --------
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||||
# mesh basic extensive # switches on the "basic" and "extensive" debugging in mesh-related functions/subroutines
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||||
#
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||||
|
||||
debug # debug.f90, possible values: basic, extensive
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||||
math # math.f90, possible value: basic
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||||
FEsolving # FEsolving.f90, possible value: basic
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||||
mesh # mesh.f90, possible value: basic, extensive
|
||||
material # material.f90, possible values: basic, extensive
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||||
lattice # lattice.f90, possible value: basic
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||||
constitutive # constitutive_*.f90 possible values: basic, extensive, selective
|
||||
crystallite # crystallite.f90 possible values: basic, extensive, selective
|
||||
homogenization # homogenization_*.f90 possible values: basic, extensive, selective
|
||||
CPFEM # CPFEM.f90 possible values: basic, extensive, selective
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||||
spectral # DAMASK_spectral.f90 possible values: basic, fft, restart, divergence, rotation, petsc
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||||
marc # MSC.MARC FEM solver possible values: basic
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||||
#
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||||
# Parameters for selective
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||||
element 1 # selected element for debugging (synonymous: "el", "e")
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integrationpoint 1 # selected integration point for debugging (synonymous: "ip", "i")
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||||
grain 1 # selected grain at ip for debugging (synonymous: "gr", "g")
|
||||
|
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@ -0,0 +1,20 @@
|
|||
### debugging parameters ###
|
||||
## case sensitive keys
|
||||
# example:
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||||
# --------
|
||||
# mesh: [basic, extensive] # switches on the "basic" and "extensive" debugging in mesh-related functions/subroutines
|
||||
#
|
||||
|
||||
mesh: [basic,extensive] # mesh.f90, possible value: basic, extensive
|
||||
material: [basic, extensive] # material.f90, possible values: basic, extensive
|
||||
constitutive: [basic, extensive, selective] # constitutive_*.f90 possible values: basic, extensive, selective
|
||||
crystallite: [basic, extensive, selective] # crystallite.f90 possible values: basic, extensive, selective
|
||||
homogenization: [basic, extensive, selective] # homogenization_*.f90 possible values: basic, extensive, selective
|
||||
cpfem: [basic, extensive, selective] # CPFEM.f90 possible values: basic, extensive, selective
|
||||
grid: [basic, fft, restart, divergence, rotation, petsc] # DAMASK_spectral.f90 possible values: basic, fft, restart, divergence, rotation, petsc
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||||
marc: [basic] # MSC.MARC FEM solver possible values: basic
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||||
#
|
||||
# Parameters for selective
|
||||
element: 1 # selected element for debugging
|
||||
integrationpoint: 1 # selected integration point for debugging
|
||||
grain: 1 # selected grain at ip for debugging
|
||||
|
|
@ -1,75 +0,0 @@
|
|||
### numerical parameters ###
|
||||
|
||||
relevantStrain 1.0e-7 # strain increment considered significant (used by crystallite to determine whether strain inc is considered significant)
|
||||
defgradTolerance 1.0e-7 # deviation of deformation gradient that is still allowed (used by CPFEM to determine outdated ffn1)
|
||||
iJacoStiffness 1 # frequency of stiffness update
|
||||
iJacoLpresiduum 1 # frequency of Jacobian update of residuum in Lp
|
||||
pert_Fg 1.0e-7 # deformation gradient perturbation for grain tangent
|
||||
pert_method 1 # perturbation method (1 = forward, 2 = backward or 3 = central)
|
||||
integrator 1 # integration method (1 = Fixed Point Iteration, 2 = Euler, 3 = Adaptive Euler, 4 = classical 4th order Runge-Kutta, 5 = 5th order Runge-Kutta Cash-Karp)
|
||||
integratorStiffness 1 # integration method used for stiffness (1 = Fixed Point Iteration, 2 = Euler, 3 = Adaptive Euler, 4 = classical 4th order Runge-Kutta, 5 = 5th order Runge-Kutta Cash-Karp)
|
||||
unitlength 1 # physical length of one computational length unit
|
||||
usepingpong 1 # use the ping pong (collect <-> calc) scheme
|
||||
|
||||
## crystallite numerical parameters ##
|
||||
nCryst 20 # crystallite loop limit (only for debugging info, loop limit is determined by "subStepMinCryst")
|
||||
subStepMinCryst 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in crystallite
|
||||
subStepSizeCryst 0.25 # size of substep when cutback introduced in crystallite (value between 0 and 1)
|
||||
stepIncreaseCryst 1.5 # increase of next substep size when previous substep converged in crystallite (value higher than 1)
|
||||
nState 10 # state loop limit
|
||||
nStress 40 # stress loop limit
|
||||
rTol_crystalliteState 1.0e-6 # relative tolerance in crystallite state loop (abs tol provided by constitutive law)
|
||||
rTol_crystalliteStress 1.0e-6 # relative tolerance in crystallite stress loop (Lp residuum)
|
||||
aTol_crystalliteStress 1.0e-8 # absolute tolerance in crystallite stress loop (Lp residuum!)
|
||||
rTol_crystalliteTemperature 1.0e-6 # relative tolerance in crystallite state/temperature loop
|
||||
|
||||
## homogenization numerical parameters ##
|
||||
nHomog 20 # homogenization loop limit (only for debugging info, loop limit is determined by "subStepMinHomog")
|
||||
subStepMinHomog 1.0e-3 # minimum (relative) size of sub-step allowed during cutback in homogenization
|
||||
subStepSizeHomog 0.25 # size of substep when cutback introduced in homogenization (value between 0 and 1)
|
||||
stepIncreaseHomog 1.5 # increase of next substep size when previous substep converged in homogenization (value higher than 1)
|
||||
nMPstate 10 # materialpoint state loop limit
|
||||
|
||||
## RGC scheme numerical parameters ##
|
||||
aTol_RGC 1.0e+4 # absolute tolerance of RGC residuum (in Pa)
|
||||
rTol_RGC 1.0e-3 # relative ...
|
||||
aMax_RGC 1.0e+10 # absolute upper-limit of RGC residuum (in Pa)
|
||||
rMax_RGC 1.0e+2 # relative ...
|
||||
perturbPenalty_RGC 1.0e-7 # perturbation for computing penalty tangent
|
||||
maxRelaxation_RGC 1.0e+0 # threshold of maximum relaxation vector increment (if exceed this then cutback)
|
||||
|
||||
relevantMismatch_RGC 1.0e-5 # minimum threshold of mismatch
|
||||
|
||||
viscosityPower_RGC 1.0e+0 # power (sensitivity rate) of numerical viscosity in RGC scheme
|
||||
viscosityModulus_RGC 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
|
||||
refRelaxationRate_RGC 1.0e-3 # reference rate of relaxation (about the same magnitude as straining rate, possibly a bit higher)
|
||||
|
||||
maxVolDiscrepancy_RGC 1.0e-5 # maximum allowable relative volume discrepancy
|
||||
volDiscrepancyMod_RGC 1.0e+12
|
||||
discrepancyPower_RGC 5.0
|
||||
|
||||
random_seed 0 # any integer larger than zero seeds the random generator, otherwise random seeding
|
||||
|
||||
## spectral parameters ##
|
||||
err_div_tolAbs 1.0e-3 # absolute tolerance for fulfillment of stress equilibrium
|
||||
err_div_tolRel 5.0e-4 # relative tolerance for fulfillment of stress equilibrium
|
||||
err_curl_tolAbs 1.0e-12 # absolute tolerance for fulfillment of strain compatibility
|
||||
err_curl_tolRel 5.0e-4 # relative tolerance for fulfillment of strain compatibility
|
||||
err_stress_tolAbs 1.0e3 # absolute tolerance for fulfillment of stress BC
|
||||
err_stress_tolRel 0.01 # relative tolerance for fulfillment of stress BC
|
||||
fftw_timelimit -1.0 # timelimit of plan creation for FFTW, see manual on www.fftw.org, Default -1.0: disable timelimit
|
||||
rotation_tol 1.0e-12 # tolerance of rotation specified in loadcase, Default 1.0e-12: first guess
|
||||
fftw_plan_mode FFTW_PATIENT # reads the planing-rigor flag, see manual on www.fftw.org, Default FFTW_PATIENT: use patient planner flag
|
||||
itmax 250 # Maximum iteration number
|
||||
itmin 2 # Minimum iteration number
|
||||
maxCutBack 3 # maximum cut back level (0: 1, 1: 0.5, 2: 0.25, etc)
|
||||
memory_efficient 1 # Precalculate Gamma-operator (81 double per point)
|
||||
update_gamma 0 # Update Gamma-operator with current dPdF (not possible if memory_efficient=1)
|
||||
divergence_correction 2 # Use size-independent divergence criterion
|
||||
spectralsolver basicPETSc # Type of spectral solver (basicPETSc/polarisation)
|
||||
spectralfilter none # Type of filtering method to mitigate Gibb's phenomenon (none, cosine, ...)
|
||||
petsc_options -snes_type ngmres -snes_ngmres_anderson # PetSc solver options
|
||||
regridMode 0 # 0: no regrid; 1: regrid if DAMASK doesn't converge; 2: regrid if DAMASK or BVP Solver doesn't converge
|
||||
polarAlpha 1.0 # polarization scheme parameter 0.0 < alpha < 2.0. alpha = 1.0 ==> AL scheme, alpha = 2.0 ==> accelerated scheme
|
||||
polarBeta 1.0 # polarization scheme parameter 0.0 < beta < 2.0. beta = 1.0 ==> AL scheme, beta = 2.0 ==> accelerated scheme
|
||||
|
|
@ -0,0 +1,89 @@
|
|||
# Available numerical parameters
|
||||
# Case sensitive keys
|
||||
|
||||
homogenization:
|
||||
mech:
|
||||
RGC:
|
||||
atol: 1.0e+4 # absolute tolerance of RGC residuum (in Pa)
|
||||
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
|
||||
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)
|
||||
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
|
||||
|
||||
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: 1.0e3 # 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
|
||||
solver: Basic # Type of spectral solver (BasicPETSc/Polarisation/FEM)
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
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
|
||||
|
||||
commercialFEM:
|
||||
ijacostiffness: 1 # frequency of stiffness update
|
||||
unitlength: 1 # physical length of one computational length unit
|
||||
|
||||
generic:
|
||||
charLength: 1.0 # characteristic length scale for gradient problems.
|
||||
random_seed: 0 # fixed seeding for pseudo-random number generator, Default 0: use random seed.
|
||||
residualStiffness: 1.0e-6 # non-zero residual damage.
|
||||
|
||||
|
||||
|
|
@ -2,7 +2,7 @@
|
|||
# Header: Project1::test1000::All data::Binned: Size=5.0, HW=5.0 4/15/2015
|
||||
# Bin Size: 5.0º
|
||||
# Gaussian Smoothing: 5.0º
|
||||
phi1 Phi phi2 intensity
|
||||
1_euler 2_euler 3_euler intensity
|
||||
2.50 2.50 2.50 0.980476
|
||||
2.50 2.50 7.50 0.773179
|
||||
2.50 2.50 12.50 0.393272
|
||||
|
|
|
|||
|
|
@ -1,2 +0,0 @@
|
|||
itmin 4
|
||||
itmax 40
|
||||
|
|
@ -0,0 +1,3 @@
|
|||
grid:
|
||||
itmin: 4
|
||||
itmax: 40
|
||||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -177,16 +177,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -203,7 +203,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -226,7 +226,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -246,7 +246,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -269,7 +269,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -333,7 +333,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -388,7 +388,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -498,7 +498,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -523,7 +523,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -543,7 +543,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -613,7 +613,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -624,7 +624,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -635,7 +635,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -651,7 +651,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -665,7 +665,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -676,7 +676,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -847,7 +847,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -898,7 +898,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -934,7 +934,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -943,7 +943,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -998,24 +998,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1030,7 +1030,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1059,7 +1059,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1093,14 +1093,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1108,7 +1108,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1222,11 +1222,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1291,7 +1291,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $nauto -gt 2
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for auto restart "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1299,7 +1299,7 @@ incorrect option for auto restart "
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1307,7 +1307,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1315,7 +1315,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1642,7 +1642,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1660,7 +1660,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1783,7 +1783,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1825,7 +1825,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1975,7 +1975,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2039,42 +2039,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2327,7 +2327,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2360,7 +2360,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2474,9 +2474,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2560,7 +2560,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2569,7 +2569,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2729,7 +2729,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2753,23 +2753,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2809,7 +2809,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2859,7 +2859,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2870,7 +2870,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2975,7 +2975,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3267,6 +3267,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3309,7 +3310,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3318,10 +3319,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3389,15 +3390,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3579,7 +3580,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3599,6 +3600,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3647,7 +3649,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3696,7 +3698,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3913,7 +3915,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3933,6 +3935,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3972,7 +3975,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4055,7 +4058,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -177,16 +177,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -203,7 +203,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -226,7 +226,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -246,7 +246,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -269,7 +269,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -333,7 +333,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -388,7 +388,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -498,7 +498,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -523,7 +523,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -543,7 +543,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -613,7 +613,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -624,7 +624,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -635,7 +635,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -651,7 +651,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -665,7 +665,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -676,7 +676,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -847,7 +847,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -898,7 +898,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -934,7 +934,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -943,7 +943,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -998,24 +998,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1030,7 +1030,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1059,7 +1059,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1093,14 +1093,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1108,7 +1108,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1222,11 +1222,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1291,7 +1291,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $nauto -gt 2
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for auto restart "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1299,7 +1299,7 @@ incorrect option for auto restart "
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1307,7 +1307,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1315,7 +1315,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1642,7 +1642,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1660,7 +1660,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1783,7 +1783,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1825,7 +1825,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1975,7 +1975,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2039,42 +2039,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2327,7 +2327,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2360,7 +2360,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2474,9 +2474,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2560,7 +2560,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2569,7 +2569,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2729,7 +2729,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2753,23 +2753,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2809,7 +2809,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2859,7 +2859,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2870,7 +2870,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2975,7 +2975,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3267,6 +3267,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3309,7 +3310,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3318,10 +3319,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3389,15 +3390,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3579,7 +3580,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3599,6 +3600,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3647,7 +3649,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3696,7 +3698,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3913,7 +3915,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3933,6 +3935,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3972,7 +3975,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4055,7 +4058,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -177,16 +177,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -203,7 +203,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -226,7 +226,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -246,7 +246,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -269,7 +269,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -333,7 +333,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -388,7 +388,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -498,7 +498,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -523,7 +523,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -543,7 +543,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -613,7 +613,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -624,7 +624,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -635,7 +635,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -651,7 +651,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -665,7 +665,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -676,7 +676,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -847,7 +847,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -898,7 +898,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -934,7 +934,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -943,7 +943,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -998,24 +998,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1030,7 +1030,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1059,7 +1059,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1093,14 +1093,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1108,7 +1108,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1222,11 +1222,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1291,7 +1291,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $nauto -gt 2
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for auto restart "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1299,7 +1299,7 @@ incorrect option for auto restart "
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1307,7 +1307,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1315,7 +1315,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1642,7 +1642,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1660,7 +1660,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1783,7 +1783,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1825,7 +1825,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1975,7 +1975,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2039,42 +2039,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2327,7 +2327,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2360,7 +2360,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2474,9 +2474,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2560,7 +2560,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2569,7 +2569,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2729,7 +2729,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2753,23 +2753,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2809,7 +2809,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2859,7 +2859,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2870,7 +2870,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2975,7 +2975,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3267,6 +3267,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3309,7 +3310,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3318,10 +3319,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3389,15 +3390,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3579,7 +3580,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3599,6 +3600,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3647,7 +3649,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3696,7 +3698,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3913,7 +3915,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3933,6 +3935,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3972,7 +3975,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4055,7 +4058,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -177,16 +177,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -203,7 +203,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -226,7 +226,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -246,7 +246,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -269,7 +269,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -333,7 +333,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -388,7 +388,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -498,7 +498,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -523,7 +523,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -543,7 +543,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -613,7 +613,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -624,7 +624,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -635,7 +635,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -651,7 +651,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -665,7 +665,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -676,7 +676,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -847,7 +847,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -898,7 +898,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -934,7 +934,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -943,7 +943,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -998,24 +998,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1030,7 +1030,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1059,7 +1059,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1093,14 +1093,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1108,7 +1108,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1222,11 +1222,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1291,7 +1291,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $nauto -gt 2
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for auto restart "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1299,7 +1299,7 @@ incorrect option for auto restart "
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1307,7 +1307,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1315,7 +1315,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1642,7 +1642,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1660,7 +1660,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1783,7 +1783,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1825,7 +1825,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1975,7 +1975,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2039,42 +2039,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2327,7 +2327,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2360,7 +2360,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2474,9 +2474,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2560,7 +2560,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2569,7 +2569,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2729,7 +2729,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2753,23 +2753,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2809,7 +2809,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2859,7 +2859,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2870,7 +2870,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2975,7 +2975,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3267,6 +3267,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3309,7 +3310,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3318,10 +3319,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3389,15 +3390,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3579,7 +3580,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3599,6 +3600,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3647,7 +3649,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3696,7 +3698,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3913,7 +3915,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3933,6 +3935,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3972,7 +3975,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4055,7 +4058,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -177,16 +177,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -203,7 +203,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -226,7 +226,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -246,7 +246,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -269,7 +269,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -333,7 +333,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -388,7 +388,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -498,7 +498,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -523,7 +523,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -543,7 +543,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -613,7 +613,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -624,7 +624,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -635,7 +635,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -651,7 +651,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -665,7 +665,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -676,7 +676,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -847,7 +847,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -898,7 +898,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -934,7 +934,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -943,7 +943,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -998,24 +998,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1030,7 +1030,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1059,7 +1059,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1093,14 +1093,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1108,7 +1108,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1222,11 +1222,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1291,7 +1291,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $nauto -gt 2
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for auto restart "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1299,7 +1299,7 @@ incorrect option for auto restart "
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1307,7 +1307,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1315,7 +1315,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1642,7 +1642,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1660,7 +1660,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1783,7 +1783,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1825,7 +1825,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1975,7 +1975,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2039,42 +2039,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2327,7 +2327,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2360,7 +2360,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2474,9 +2474,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2560,7 +2560,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2569,7 +2569,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2729,7 +2729,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2753,23 +2753,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2809,7 +2809,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2859,7 +2859,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2870,7 +2870,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2975,7 +2975,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3267,6 +3267,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3309,7 +3310,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3318,10 +3319,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3389,15 +3390,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3579,7 +3580,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3599,6 +3600,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3647,7 +3649,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3696,7 +3698,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3913,7 +3915,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3933,6 +3935,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3972,7 +3975,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4055,7 +4058,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -63,7 +63,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -177,16 +177,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -203,7 +203,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -226,7 +226,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -246,7 +246,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -269,7 +269,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -333,7 +333,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -388,7 +388,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -498,7 +498,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -523,7 +523,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -543,7 +543,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -613,7 +613,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -624,7 +624,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -635,7 +635,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -651,7 +651,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -665,7 +665,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -676,7 +676,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -847,7 +847,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -898,7 +898,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -934,7 +934,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -943,7 +943,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -998,24 +998,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1030,7 +1030,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1059,7 +1059,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1093,14 +1093,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1108,7 +1108,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1222,11 +1222,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1291,7 +1291,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $nauto -gt 2
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for auto restart "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1299,7 +1299,7 @@ incorrect option for auto restart "
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1307,7 +1307,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1315,7 +1315,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1642,7 +1642,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1660,7 +1660,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1783,7 +1783,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1825,7 +1825,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1975,7 +1975,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2039,42 +2039,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2327,7 +2327,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2360,7 +2360,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2474,9 +2474,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2560,7 +2560,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2569,7 +2569,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2729,7 +2729,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2753,23 +2753,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2809,7 +2809,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2859,7 +2859,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2870,7 +2870,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2975,7 +2975,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3267,6 +3267,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3309,7 +3310,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3318,10 +3319,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3389,15 +3390,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3579,7 +3580,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3599,6 +3600,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3647,7 +3649,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3696,7 +3698,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3913,7 +3915,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3933,6 +3935,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3972,7 +3975,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4055,7 +4058,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,53 @@
|
|||
#!/bin/ksh
|
||||
# 1st arg: $DIR
|
||||
# 2nd arg: $DIRJOB
|
||||
# 3rd arg: $user
|
||||
# 4th arg: $program
|
||||
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 on host `hostname`"
|
||||
echo "program: $program"
|
||||
$DFORTHIGHMP $user || \
|
||||
{
|
||||
echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
userobj=$usernoext.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
|
||||
${userobj-} \
|
||||
$DIR/lib/srclib.a \
|
||||
$MNFLIBS \
|
||||
$MDUSER \
|
||||
../lib/mdsrc.a \
|
||||
../lib/mcvfit.a \
|
||||
$STUBS \
|
||||
${SOLVERLIBS} \
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
$BLAS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
echo "$0: link failed for $usernoext.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
@ -0,0 +1,53 @@
|
|||
#!/bin/ksh
|
||||
# 1st arg: $DIR
|
||||
# 2nd arg: $DIRJOB
|
||||
# 3rd arg: $user
|
||||
# 4th arg: $program
|
||||
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 on host `hostname`"
|
||||
echo "program: $program"
|
||||
$DFORTRANLOWMP $user || \
|
||||
{
|
||||
echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
userobj=$usernoext.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
|
||||
${userobj-} \
|
||||
$DIR/lib/srclib.a \
|
||||
$MNFLIBS \
|
||||
$MDUSER \
|
||||
../lib/mdsrc.a \
|
||||
../lib/mcvfit.a \
|
||||
$STUBS \
|
||||
${SOLVERLIBS} \
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
$BLAS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
echo "$0: link failed for $usernoext.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
@ -0,0 +1,53 @@
|
|||
#!/bin/ksh
|
||||
# 1st arg: $DIR
|
||||
# 2nd arg: $DIRJOB
|
||||
# 3rd arg: $user
|
||||
# 4th arg: $program
|
||||
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 on host `hostname`"
|
||||
echo "program: $program"
|
||||
$DFORTRANMP $user || \
|
||||
{
|
||||
echo "$0: compile failed for $user"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
userobj=$usernoext.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
|
||||
${userobj-} \
|
||||
$DIR/lib/srclib.a \
|
||||
$MNFLIBS \
|
||||
$MDUSER \
|
||||
../lib/mdsrc.a \
|
||||
../lib/mcvfit.a \
|
||||
$STUBS \
|
||||
${SOLVERLIBS} \
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
$BLAS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
echo "$0: link failed for $usernoext.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
@ -0,0 +1,41 @@
|
|||
#!/bin/ksh
|
||||
# 1st arg: $DIR
|
||||
# 2nd arg: $DIRJOB
|
||||
# 3rd arg: $user
|
||||
# 4th arg: $program
|
||||
DIR=$1
|
||||
user=$3
|
||||
program=$4
|
||||
. $DIR/tools/include
|
||||
DIRJOB=$2
|
||||
cd $DIRJOB
|
||||
echo "Compiling and linking user subroutine $user.f on host `hostname`"
|
||||
echo "program: $program"
|
||||
$FORTRAN $user.f || \
|
||||
{
|
||||
echo "$0: compile failed for $user.f"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $program 2>/dev/null
|
||||
userobj=$user.o
|
||||
|
||||
|
||||
$LOAD ${program} $DIR/lib/main.o\
|
||||
$DIR/lib/blkdta.o $DIR/lib/comm?.o \
|
||||
${userobj-} \
|
||||
$DIR/lib/srclib.a \
|
||||
$MNFLIBS \
|
||||
$MDUSER \
|
||||
../lib/mdsrc.a \
|
||||
../lib/mcvfit.a \
|
||||
$STUBS \
|
||||
${SOLVERLIBS} \
|
||||
$TKLIBS \
|
||||
$MRCLIBS \
|
||||
$METISLIBS \
|
||||
$SYSLIBS || \
|
||||
{
|
||||
echo "$0: link failed for $user.o on host `hostname`"
|
||||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
|
|
@ -0,0 +1,818 @@
|
|||
#
|
||||
# General definitions for the Marc 2019 FP1 version
|
||||
#
|
||||
# EM64T
|
||||
#
|
||||
# Linux RedHat 7.1, 7.3 / SuSE 11 SP4, 12 SP1
|
||||
#
|
||||
# 64 bit MPI version
|
||||
#
|
||||
# Intel(R) Fortran Intel(R) 64 Compiler XE for applications
|
||||
# running on Intel(R) 64, Version 17.0.5.239 Build 20170817
|
||||
#
|
||||
# Intel(R) C Intel(R) 64 Compiler XE for applications
|
||||
# running on Intel(R) 64, Version 17.0.5.239 Build 20170817
|
||||
#
|
||||
# To check the O/S level, type:
|
||||
# uname -a
|
||||
#
|
||||
# Distributed parallel MPI libraries:
|
||||
# 1) HP MPI 2.3
|
||||
# To check the mpi version, type:
|
||||
# mpirun -version
|
||||
# 2) Intel MPI 2017.1
|
||||
# To check the mpi version, type:
|
||||
# mpiexec.hydra -version
|
||||
#
|
||||
# To check the Compiler level, type using the compiler
|
||||
# installation path:
|
||||
# ifort -V
|
||||
# icc -V
|
||||
#
|
||||
# REMARKS : This file contains the definitions of variables used during
|
||||
# compilation loading and use of the MARC programmes . The
|
||||
# current machine type is identified by means of the variable
|
||||
# MACHINE , defined below.
|
||||
#
|
||||
#
|
||||
# MPI_ROOT: root directory in which mpi shared libraries, etc. are located
|
||||
# DIRJOB : directory in which spawned jobs should look for Marc input
|
||||
# MPI_ARCH: system architecture
|
||||
# MPI_EPATH: path where executable resides
|
||||
#
|
||||
REVISION="VERSION, BUILD"
|
||||
HOSTNAME=`hostname`
|
||||
|
||||
# find available memory in Mbyte on the machine
|
||||
# can be set explicitly
|
||||
MEMLIMIT=`free -m | awk '/Mem:/ {print $2}'`
|
||||
|
||||
# set _OEM_NASTRAN to 1 for MD Nastran build
|
||||
# override _OEM_NASTRAN setting with MARC_MD_NASTRAN environment variable
|
||||
_OEM_NASTRAN="${MARC_MD_NASTRAN:-0}"
|
||||
|
||||
# uncomment the following line for an autoforge build
|
||||
#AUTOFORGE=1
|
||||
AUTOFORGE=0
|
||||
export AUTOFORGE
|
||||
|
||||
# integer size
|
||||
if test "$MARC_INTEGER_SIZE" = "" ; then
|
||||
INTEGER_PATH=
|
||||
else
|
||||
INTEGER_PATH=/$MARC_INTEGER_SIZE
|
||||
fi
|
||||
|
||||
FCOMP=ifort
|
||||
INTELPATH="/opt/intel/compilers_and_libraries_2017/linux"
|
||||
|
||||
# find the root directory of the compiler installation:
|
||||
# - if ifort is found in $PATH, then the root directory is derived
|
||||
# from the path to ifort
|
||||
# - if ifort is not found in $PATH, the root directory is assumed
|
||||
# to be $INTELPATH and the directory in which ifort is found is
|
||||
# added to $PATH
|
||||
FCOMPPATH=`which "$FCOMP" 2>/dev/null`
|
||||
if test -n "$FCOMPPATH"; then
|
||||
# derive the root directory from $FCOMPPATH
|
||||
FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
|
||||
if test "$FCOMPROOT" = "$FCOMPPATH"; then
|
||||
FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
|
||||
fi
|
||||
if test "$FCOMPROOT" = "$FCOMPPATH"; then
|
||||
FCOMPROOT=
|
||||
fi
|
||||
elif test -d "$INTELPATH"; then
|
||||
# check for compiler in $INTELPATH
|
||||
if test -d "$INTELPATH/bin/intel64" -a \
|
||||
-x "$INTELPATH/bin/intel64/$FCOMP" ; then
|
||||
FCOMPROOT="$INTELPATH"
|
||||
PATH="$INTELPATH/bin/intel64:$PATH"
|
||||
elif test -d "$INTELPATH/bin" -a \
|
||||
-x "$INTELPATH/bin/$FCOMP"; then
|
||||
FCOMPROOT="$INTELPATH"
|
||||
PATH="$INTELPATH/bin:$PATH"
|
||||
else
|
||||
FCOMPROOT=
|
||||
fi
|
||||
else
|
||||
FCOMPROOT=
|
||||
fi
|
||||
|
||||
# DAMASK uses the HDF5 compiler wrapper around the Intel compiler
|
||||
H5FC="$(h5fc -shlib -show)"
|
||||
HDF5_LIB=${H5FC//ifort/}
|
||||
FCOMP="$H5FC -DDAMASK_HDF5"
|
||||
|
||||
# AEM
|
||||
if test "$MARCDLLOUTDIR" = ""; then
|
||||
DLLOUTDIR="$MARC_LIB"
|
||||
else
|
||||
DLLOUTDIR="$MARCDLLOUTDIR"
|
||||
fi
|
||||
|
||||
# settings for MKL
|
||||
if test "$IMKLDIR" = ""; then
|
||||
MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
|
||||
else
|
||||
MARC_MKL=$IMKLDIR/lib/intel64
|
||||
fi
|
||||
|
||||
#
|
||||
# settings for Metis
|
||||
#
|
||||
METIS="-I$METIS_SOURCE/include"
|
||||
METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
|
||||
|
||||
#
|
||||
# settings for MPI
|
||||
#
|
||||
# RCP and RSH are used for parallel network runs
|
||||
# replace with similar commands like rsh if needed
|
||||
RCP=/usr/bin/scp
|
||||
RSH=/usr/bin/ssh
|
||||
#
|
||||
|
||||
|
||||
MPI_DEFAULT=intelmpi
|
||||
MPI_OTHER=hpmpi
|
||||
|
||||
MPITYPE=$MPI_DEFAULT
|
||||
|
||||
if test $AUTOFORGE
|
||||
then
|
||||
if test $AUTOFORGE = 1
|
||||
then
|
||||
MPITYPE=none
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
# overrule MPITYPE setting with environmental variable MARC_MPITYPE
|
||||
if test $MARC_MPITYPE
|
||||
then
|
||||
MPITYPE=$MARC_MPITYPE
|
||||
fi
|
||||
|
||||
# always set MPITYPE to none for MD Nastran
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
MPITYPE=none
|
||||
fi
|
||||
|
||||
# Edit following lines to build with GPGPU version of BCS Solver for
|
||||
# NVIDIA platforms
|
||||
#BCSGPUSOLVER=NONE
|
||||
BCSGPUSOLVER=BCSGPU
|
||||
|
||||
# Edit following lines to set the openssl library
|
||||
if test "$OPENSSL" != "NONE"
|
||||
then
|
||||
OPENSSL_LIB="$MARC_LIB/libcrypto.a"
|
||||
fi
|
||||
OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
|
||||
|
||||
MARCHDF_HDF=HDF
|
||||
#MARCHDF_HDF=NONE
|
||||
if test "$MARCHDF_HDF" = "HDF"; then
|
||||
HDF_INCLUDE="-I$MARC_HDF/include"
|
||||
HDF_LIBS="$MARC_LIB/libhdf5_fortran.so.100 $MARC_LIB/libhdf5.so.101"
|
||||
fi
|
||||
|
||||
# activate contact component build if flagged
|
||||
AEM_DLL=0
|
||||
if test "$AEM_BUILD" = "ON" ; then
|
||||
AEM_DLL=1
|
||||
LINK_MARC_DLL="-shared -fPIC"
|
||||
EXT_DLL="so"
|
||||
MPITYPE=none
|
||||
MPI_OTHER=
|
||||
BCSGPUSOLVER=NONE
|
||||
MUMPSSOLVER=NONE
|
||||
CASISOLVER=NONE
|
||||
fi
|
||||
|
||||
SOLVERFLAGS=
|
||||
if test "$BCSGPUSOLVER" = BCSGPU
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
|
||||
BCS_DIR=bcsgpusolver
|
||||
else
|
||||
BCS_DIR=bcssolver
|
||||
fi
|
||||
#
|
||||
# settings for MPI
|
||||
#
|
||||
DDM=
|
||||
if test $MPITYPE != none
|
||||
then
|
||||
if test $MPITYPE = hpmpi
|
||||
then
|
||||
FCOMPMPI=mpif90
|
||||
export MPI_ROOT=$MARC_HPMPI
|
||||
export MPI_REMSH=$RSH
|
||||
export MPI_F77=$FCOMP
|
||||
ARCHITECTURE=linux_amd64
|
||||
DDM="-I$MPI_ROOT/include/64 -DDDM -DHPMPI"
|
||||
MPI_CLEAN=
|
||||
export MPI_EPATH=$MARC_BIN
|
||||
export LD_LIBRARY_PATH=$MPI_ROOT/lib/$ARCHITECTURE:$MARC_LIB:$MARC_LIB_SHARED:$LD_LIBRARY_PATH
|
||||
export MPIHPSPECIAL="-e MPI_FLAGS=E,T,y1"
|
||||
# Below line is moved in run_marc file
|
||||
# export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e BINDIR=$MARC_BIN"
|
||||
if test -n "$MSC_LICENSE_FILE"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e MSC_LICENSE_FILE=$MSC_LICENSE_FILE"
|
||||
fi
|
||||
if test -n "$LM_LICENSE_FILE"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LM_LICENSE_FILE=$LM_LICENSE_FILE"
|
||||
fi
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e MPI_LIC_CHECKER=$MPI_ROOT/bin/licensing/amd64_s8/lichk.x"
|
||||
RUN_JOB2="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -f "
|
||||
RUN_JOB1="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -w $MPIHPSPECIAL -np "
|
||||
RUN_JOB0=
|
||||
fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
INTELMPI_VERSION=HYDRA
|
||||
FCOMPMPI=mpiifort
|
||||
MPI_ROOT=$MARC_INTELMPI
|
||||
DDM="-I${MPI_ROOT}/include -DDDM"
|
||||
PATH=$MPI_ROOT/bin:$PATH
|
||||
export PATH
|
||||
LD_LIBRARY_PATH=$MPI_ROOT/lib:$LD_LIBRARY_PATH
|
||||
export LD_LIBRARY_PATH
|
||||
if test $INTELMPI_VERSION = HYDRA
|
||||
then
|
||||
RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
|
||||
RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
|
||||
else
|
||||
RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
|
||||
RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
|
||||
fi
|
||||
RUN_JOB0=
|
||||
MPI_CLEAN=
|
||||
MPI_EPATH=$MARC_BIN
|
||||
MPIR_HOME=$MPI_ROOT
|
||||
MPICH_F77=$FCOMP
|
||||
MPICH_F77LINKER=$FCOMP
|
||||
export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
|
||||
I_MPI_PIN_DOMAIN=node
|
||||
export I_MPI_PIN_DOMAIN
|
||||
fi
|
||||
else
|
||||
MPI_ROOT=$MARC_DUMMYMPI
|
||||
export MPI_ROOT=$MARC_DUMMYMPI
|
||||
DDM="-I$MPI_ROOT/include"
|
||||
fi
|
||||
|
||||
#
|
||||
# variables for the "maintain" script
|
||||
#
|
||||
|
||||
MACHINENAME=LINUX
|
||||
MACHINE64BIT=yes
|
||||
MACHINE=Linux_EM64T
|
||||
DEV=/dev/tape
|
||||
GETLOG="whoami"
|
||||
CLEAR="clear"
|
||||
MY_UNAME=`uname -a`
|
||||
|
||||
# Edit following 2 lines to build with VKI Solver
|
||||
#VKISOLVER=VKI
|
||||
VKISOLVER=NONE
|
||||
|
||||
# Edit following 2 lines to build with CASI Solver
|
||||
CASISOLVER=CASI
|
||||
if test "$MARC_CASISOLVER" = "NONE" ; then
|
||||
CASISOLVER=NONE
|
||||
fi
|
||||
#CASISOLVER=NONE
|
||||
|
||||
# Edit following 2 lines to build with MF2 Solver
|
||||
MF2SOLVER=NONE
|
||||
#MF2SOLVER=SERIAL
|
||||
#MF2SOLVER=MF2PARALLEL
|
||||
|
||||
# Edit following lines to build with Intel(c) Multithreaded solver (PARDISO)
|
||||
#INTELSOLVER=NONE
|
||||
INTELSOLVER=PARDISO
|
||||
|
||||
# Edit following lines to build with MUMPS
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
#MUMPSSOLVER=NONE
|
||||
MUMPSSOLVER=MUMPS
|
||||
else
|
||||
#MUMPSSOLVER=NONE
|
||||
MUMPSSOLVER=MUMPS
|
||||
fi
|
||||
|
||||
# Edit following 2 lines to build MARC dynamic shared library
|
||||
MARC_DLL=MARC_DLL
|
||||
MARC_DLL=NONE
|
||||
|
||||
# always set VKISOLVER, CASISOLVER, BCSGPUSOLVER, and MARC_DLL to NONE for MD Nastran
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
VKISOLVER=NONE
|
||||
CASISOLVER=NONE
|
||||
MF2SOLVER=NONE
|
||||
INTELSOLVER=NONE
|
||||
MUMPSSOLVER=NONE
|
||||
BCSGPUSOLVER=NONE
|
||||
MARC_DLL=NONE
|
||||
fi
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
VKISOLVER=NONE
|
||||
CASISOLVER=NONE
|
||||
MF2SOLVER=NONE
|
||||
INTELSOLVER=NONE
|
||||
MUMPSSOLVER=NONE
|
||||
BCSGPUSOLVER=NONE
|
||||
fi
|
||||
|
||||
#
|
||||
# define Fortran and C compile syntax
|
||||
#
|
||||
if test "$VKISOLVER" = VKI
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DVKI"
|
||||
fi
|
||||
|
||||
if test "$CASISOLVER" = CASI
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DCASI"
|
||||
fi
|
||||
|
||||
if test "$MF2SOLVER" = MF2PARALLEL
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMF2PARALLEL"
|
||||
fi
|
||||
if test "$MF2SOLVER" = MF2SERIAL
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMF2SERIAL"
|
||||
fi
|
||||
|
||||
if test "$INTELSOLVER" = PARDISO
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DPARDISO"
|
||||
fi
|
||||
|
||||
if test "$MUMPSSOLVER" = MUMPS
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMUMPS"
|
||||
fi
|
||||
|
||||
|
||||
if test "$MARC_DLL" = MARC_DLL
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMARC_DLL"
|
||||
fi
|
||||
|
||||
LINK_OPT=
|
||||
DEBUG_OPT=
|
||||
C_DEBUG_OPT=
|
||||
|
||||
#Uncomment following line to build Marc in debuggable mode
|
||||
MARCDEBUG=
|
||||
#MARCDEBUG="ON"
|
||||
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
LINK_OPT="-debug -traceback"
|
||||
DEBUG_OPT="-debug -traceback"
|
||||
C_DEBUG_OPT="-debug -traceback"
|
||||
fi
|
||||
|
||||
|
||||
MARCCHECK=
|
||||
#MARCCHECK="ON"
|
||||
if test "$MARCCHECK" = "ON"
|
||||
then
|
||||
DEBUG_OPT="$DEBUG_OPT -fpe0 -fp-stack-check -check all -ftrapuv "
|
||||
C_DEBUG_OPT="$C_DEBUG_OPT -fp-stack-check -check-uninit -Wformat -ftrapuv "
|
||||
fi
|
||||
|
||||
MARCCODECOV=
|
||||
#MARCCODECOV="ON"
|
||||
|
||||
MARCCODEPROF=
|
||||
#MARCCODEPROF="ON"
|
||||
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
I8FFLAGS=
|
||||
I8DEFINES=
|
||||
I8CDEFINES=
|
||||
else
|
||||
I8FFLAGS="-i8 -integer-size 64"
|
||||
I8DEFINES="-DI64 -DINT=8"
|
||||
I8CDEFINES="-U_DOUBLE -D_SINGLE"
|
||||
fi
|
||||
|
||||
MTHREAD=OPENMP
|
||||
if test "$MARC_OPENMP" = "NONE" ; then
|
||||
MTHREAD=NONE
|
||||
fi
|
||||
#MTHREAD=NONE
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
MTHREAD=NONE
|
||||
fi
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
MTHREAD=NONE
|
||||
CASISOLVER=NONE
|
||||
VKISOLVER=NONE
|
||||
MF2SOLVER=NONE
|
||||
INTELSOLVER=NONE
|
||||
BCSGPUSOLVER=NONE
|
||||
OPENSSL_LIB=
|
||||
MARC_DLL=NONE
|
||||
METISLIBS=
|
||||
fi
|
||||
|
||||
OMP_COMPAT=NO
|
||||
OMP_COMPAT=YES
|
||||
if test "$MTHREAD" = "NONE"
|
||||
then
|
||||
OMP_COMPAT=NO
|
||||
fi
|
||||
|
||||
CDEFINES=
|
||||
FDEFINES=
|
||||
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
CDEFINES="$CDEFINES -D_OEM_NASTRAN"
|
||||
FDEFINES="$FDEFINES -D_OEM_NASTRAN"
|
||||
fi
|
||||
|
||||
FDEFINES="$FDEFINES -D_IMPLICITNONE"
|
||||
|
||||
if test "$_OEM_NASTRAN" -eq 0
|
||||
then
|
||||
FDEFINES="$FDEFINES -DMKL -DOPENMP"
|
||||
fi
|
||||
|
||||
if test "$OMP_COMPAT" = "YES"
|
||||
then
|
||||
FDEFINES="$FDEFINES -DOMP_COMPAT"
|
||||
fi
|
||||
|
||||
# -D_MSCMARC
|
||||
FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
|
||||
CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
|
||||
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
FDEFINES="$FDEFINES -D_AEMNL -DAAA"
|
||||
CDEFINES="$CDEFINES -D_AEMNL -DAAA"
|
||||
fi
|
||||
|
||||
CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS -I$LAPI_IMPORTS/common/include"
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
CINCL="$CINCL -I../../include"
|
||||
fi
|
||||
|
||||
CC_OPT=
|
||||
if test "$MTHREAD" = "OPENMP"
|
||||
then
|
||||
CC_OPT=" $CC_OPT -qopenmp"
|
||||
fi
|
||||
|
||||
CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
fi
|
||||
|
||||
LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
|
||||
CCT="$CC"
|
||||
CCTLOW="$CCLOW"
|
||||
CCTHIGH="$CCHIGH"
|
||||
|
||||
#PROFILE="-Mprof=func"
|
||||
#PROFILE="-Mprof=lines"
|
||||
#PROFILE="-Mprof=func,mpi"
|
||||
PROFILE=
|
||||
#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
|
||||
if test "$MARCCODECOV" = "ON"
|
||||
then
|
||||
PROFILE="-prof-gen=srcpos"
|
||||
fi
|
||||
if test "$MARCCODEPROF" = "ON"
|
||||
then
|
||||
PROFILE=" $PROFILE -pg"
|
||||
fi
|
||||
|
||||
FORT_OPT="-c -implicitnone -stand f08 -standard-semantics -assume nostd_mod_proc_name -safe_cray_ptr -mp1 -WB -fp-model source"
|
||||
if test "$MTHREAD" = "OPENMP"
|
||||
then
|
||||
FORT_OPT=" $FORT_OPT -qopenmp"
|
||||
if test "$OMP_COMPAT" = "YES"
|
||||
then
|
||||
FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
|
||||
fi
|
||||
else
|
||||
# FORT_OPT=" $FORT_OPT -auto "
|
||||
FORT_OPT=" $FORT_OPT -save -zero"
|
||||
fi
|
||||
if test "$MARCHDF_HDF" = "HDF"; then
|
||||
FORT_OPT="$FORT_OPT -DMARCHDF=$MARCHDF_HDF"
|
||||
fi
|
||||
|
||||
FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
|
||||
# for compiling free form f90 files. high opt, integer(4)
|
||||
FORTF90="$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: additional flags are in line 2 OpenMP flags in line 3
|
||||
DFORTLOWMP="$FCOMP -c -O0 -qno-offload -implicitnone -stand f08 -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=2019 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
-qopenmp -qopenmp-threadprivate=compat\
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
DFORTRANMP="$FCOMP -c -O1 -qno-offload -implicitnone -stand f08 -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=2019 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
-qopenmp -qopenmp-threadprivate=compat\
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
DFORTHIGHMP="$FCOMP -c -O3 -qno-offload -implicitnone -stand f08 -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=2019 -DDAMASKVERSION=$DAMASKVERSION \
|
||||
-qopenmp -qopenmp-threadprivate=compat\
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
|
||||
fi
|
||||
|
||||
|
||||
FORTLOWT="$FORTLOW"
|
||||
FORTRANT="$FORTRAN"
|
||||
FORTHIGHT="$FORTHIGH"
|
||||
|
||||
FORTRANMNF="$FCOMP -c $FDEFINES "
|
||||
CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
|
||||
|
||||
if test $MPITYPE != none
|
||||
then
|
||||
if test $MPITYPE = hpmpi
|
||||
then
|
||||
LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
|
||||
LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
|
||||
fi
|
||||
# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
|
||||
# if test $MPITYPE = intelmpi
|
||||
# then
|
||||
# INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
|
||||
# LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
|
||||
# LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
|
||||
# fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
LOAD="ifort $PROFILE $LINK_OPT -o "
|
||||
LOADT="ifort $PROFILE $LINK_OPT -o "
|
||||
fi
|
||||
else
|
||||
LOAD="$FCOMP $LINK_OPT -o "
|
||||
LOADT="$FCOMP $LINK_OPT -o "
|
||||
fi
|
||||
|
||||
if test "$MARC_DLL" = MARC_DLL
|
||||
then
|
||||
FORTLOW="$FORTLOW -fpp -fPIC"
|
||||
FORTRAN="$FORTRAN -fpp -fPIC"
|
||||
FORTHIGH="$FORTHIGH -fpp -fPIC"
|
||||
FORTRANMNF="$FORTRANMNF -fpp -fPIC"
|
||||
CC="$CC -fPIC"
|
||||
CCMNF="$CCMNF -fPIC"
|
||||
LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
|
||||
LINK_MARC_DLL="-shared -fPIC"
|
||||
LOAD_DLL=$LOAD
|
||||
LOADT_DLL=$LOADT
|
||||
EXT_DLL="so"
|
||||
fi
|
||||
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
FORTLOW="$FORTLOW -fpp -fPIC"
|
||||
FORTRAN="$FORTRAN -fpp -fPIC"
|
||||
FORTHIGH="$FORTHIGH -fpp -fPIC"
|
||||
FORTRANMNF="$FORTRANMNF -fpp -fPIC"
|
||||
CC="$CC -fPIC"
|
||||
CCMNF="$CCMNF -fPIC"
|
||||
LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
|
||||
LINK_MARC_DLL="-shared -fPIC"
|
||||
LOAD_DLL=$LOAD
|
||||
LOADT_DLL=$LOADT
|
||||
EXT_DLL="so"
|
||||
fi
|
||||
|
||||
|
||||
XLIBS="-L/usr/X11/lib -lX11 "
|
||||
|
||||
#
|
||||
# define archive and ranlib syntax
|
||||
#
|
||||
|
||||
ARC="ar rvl"
|
||||
ARD="ar dvl"
|
||||
ARX="ar xl"
|
||||
RAN=""
|
||||
|
||||
#
|
||||
# choose which libraries you want to use ( e.g. blas )
|
||||
#
|
||||
|
||||
if test "$VKISOLVER" = VKI
|
||||
then
|
||||
VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
|
||||
else
|
||||
VKISOLVERLIBS=
|
||||
fi
|
||||
|
||||
if test "$CASISOLVER" = CASI
|
||||
then
|
||||
CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
|
||||
else
|
||||
CASISOLVERLIBS=
|
||||
fi
|
||||
|
||||
MF2SOLVERLIBS=
|
||||
if test "$MF2SOLVER" = MF2PARALLEL
|
||||
then
|
||||
MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a \
|
||||
$MARC_LIB/mf2parallel/libsym.a \
|
||||
$MARC_LIB/mf2parallel/libmet.a \
|
||||
$MARC_LIB/mf2parallel/libmf2.a \
|
||||
$MARC_LIB/mf2parallel/libgauss.a \
|
||||
$MARC_LIB/mf2parallel/libmf2.a \
|
||||
$MARC_LIB/mf2parallel/libgauss.a \
|
||||
$MARC_LIB/mf2parallel/libnum.a \
|
||||
$MARC_LIB/mf2parallel/libutl.a \
|
||||
$MARC_LIB/mf2parallel/libr8.a \
|
||||
$MARC_LIB/mf2parallel/libz.a "
|
||||
fi
|
||||
|
||||
if test "$MUMPSSOLVER" = MUMPS
|
||||
then
|
||||
MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
|
||||
if test $MPITYPE = none
|
||||
then
|
||||
MUMPSSOLVERLIBS2=
|
||||
echo hello > /dev/null
|
||||
fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_intelmpi.a"
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a "
|
||||
else
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a "
|
||||
fi
|
||||
fi
|
||||
if test $MPITYPE = hpmpi
|
||||
then
|
||||
MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_hpmpi.a"
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a"
|
||||
else
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
MUMPSSOLVERLIBS=
|
||||
MUMPSSOLVERLIBS2=
|
||||
fi
|
||||
|
||||
if test "$BCSGPUSOLVER" = BCSGPU
|
||||
then
|
||||
BCSSOLVERLIBS="${BCSLIB_DIR}/bcsgpulib.a "
|
||||
MARCCUDALIBS1="-L${BCSLIB_DIR}/cuda_dummy -lmarccuda "
|
||||
MARCCUDALIBS2="-L${BCSLIB_DIR}/cuda -lmarccuda "
|
||||
MARCCUDALIBS=$MARCCUDALIBS1
|
||||
else
|
||||
BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
|
||||
fi
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
BCSSOLVERLIBS=
|
||||
fi
|
||||
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_lp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
|
||||
else
|
||||
MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
|
||||
fi
|
||||
|
||||
SECLIBS="-L$MARC_LIB -llapi"
|
||||
|
||||
SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
|
||||
$MKLLIB -L$MARC_MKL -liomp5 \
|
||||
$MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a $HDF5_LIB"
|
||||
|
||||
SOLVERLIBS_DLL=${SOLVERLIBS}
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
|
||||
fi
|
||||
MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
|
||||
MRCLIBSPAR="$MARC_LIB/clib.a"
|
||||
STUBS="$MARC_LIB/stubs.a "
|
||||
MNFLIBS="$MARC_LIB/libmnf.a"
|
||||
MDUSER="$MARC_LIB/md_user.a"
|
||||
if test "X$MARC_SIMUFACT" != "X"
|
||||
then
|
||||
SFLIB="-L$SFMATDIR -lMBA_Grain"
|
||||
else
|
||||
SFLIB=" "
|
||||
fi
|
||||
OPENMP="-qopenmp"
|
||||
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
LOAD_DLL=$LOAD
|
||||
OPENMP=
|
||||
LIBMNF=
|
||||
OPENSSL=NONE
|
||||
fi
|
||||
|
||||
SYSLIBS=" $OPENMP -lpthread -cxxlib"
|
||||
|
||||
# Uncomment the following lines to turn on the trace and comment out the next 4 lines
|
||||
# if test $MPITYPE = intelmpi
|
||||
# then
|
||||
# SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
|
||||
# -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
|
||||
# fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
SYSLIBS="-L${MPI_ROOT}/lib -lmpi_mt -lmpifort -lrt $OPENMP -threads -lpthread -cxxlib"
|
||||
fi
|
||||
|
||||
|
||||
SYSLIBSPAR=" "
|
||||
|
||||
MARC_DLL_CODES="runmarc.f"
|
||||
|
||||
|
||||
BLAS_SRC="dzero.f icopy.f izero.f"
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
BLAS_SRC="$BLAS_SRC dsctr.f zsctr.f dzasum.f daxpyi.f zaxpyi.f dgthr.f zgthr.f"
|
||||
else
|
||||
BLAS_SRC="ALL"
|
||||
fi
|
||||
fi
|
||||
|
||||
LOW_OPT_CODES="are163.f contro.f ndext.f omarc.f omarca.f omarcb.f omarcc.f \
|
||||
omars.f fixbc.f triang.f bet049.f norst3.f eldata.f \
|
||||
elec*.f elct*.f fmeig.f oada00.f ogeig.f updtrbe2.f cycrota.f \
|
||||
cordef.f ogpk.f ogtan.f eldam.f formrbe3.f \
|
||||
inertie.f em_sso072.f cn_fol3d_qpatch6.f cosim_begin.f"
|
||||
if test "$MARC_INTEGER_SIZE" = "i8" ; then
|
||||
LOW_OPT_CODES="$LOW_OPT_CODES bbcseg.f"
|
||||
fi
|
||||
|
||||
HIGH_OPT_CODES="dpsmsa1.f dpsmsa2.f dpsmsa3.f dpsmsa4.f dpsmsa5.f dpsmsa6.f \
|
||||
dpsmsa7.f dpsmsa8.f dpsmsa9.f dpsmsa10.f dpsmsa11.f dpsmsa12.f \
|
||||
dpsmsa13.f dpsmsa14.f dpsmsa15.f dpsmsa16.f dpsmsah.f tpsmsah.f cn_qsort4_11.f \
|
||||
prei11.f prei12.f prei31.f prei32.f prei41.f prei42.f prei61.f prei62.f \
|
||||
prei1n.f prei2n.f cgfullnts1.f cgfullnts2.f cg1n.f cg2n.f cg3n.f \
|
||||
cg4n.f cg5n.f cg6n.f cgnn.f sortab.f sortab1.f triann1.f preinv_nts.f "
|
||||
|
||||
|
||||
|
||||
MAXNUM=1000000
|
||||
|
|
@ -0,0 +1,788 @@
|
|||
#
|
||||
# General definitions for the Marc 2019 FP1 version
|
||||
#
|
||||
# EM64T
|
||||
#
|
||||
# Linux RedHat 7.1, 7.3 / SuSE 11 SP4, 12 SP1
|
||||
#
|
||||
# 64 bit MPI version
|
||||
#
|
||||
# Intel(R) Fortran Intel(R) 64 Compiler XE for applications
|
||||
# running on Intel(R) 64, Version 17.0.5.239 Build 20170817
|
||||
#
|
||||
# Intel(R) C Intel(R) 64 Compiler XE for applications
|
||||
# running on Intel(R) 64, Version 17.0.5.239 Build 20170817
|
||||
#
|
||||
# To check the O/S level, type:
|
||||
# uname -a
|
||||
#
|
||||
# Distributed parallel MPI libraries:
|
||||
# 1) HP MPI 2.3
|
||||
# To check the mpi version, type:
|
||||
# mpirun -version
|
||||
# 2) Intel MPI 2017.1
|
||||
# To check the mpi version, type:
|
||||
# mpiexec.hydra -version
|
||||
#
|
||||
# To check the Compiler level, type using the compiler
|
||||
# installation path:
|
||||
# ifort -V
|
||||
# icc -V
|
||||
#
|
||||
# REMARKS : This file contains the definitions of variables used during
|
||||
# compilation loading and use of the MARC programmes . The
|
||||
# current machine type is identified by means of the variable
|
||||
# MACHINE , defined below.
|
||||
#
|
||||
#
|
||||
# MPI_ROOT: root directory in which mpi shared libraries, etc. are located
|
||||
# DIRJOB : directory in which spawned jobs should look for Marc input
|
||||
# MPI_ARCH: system architecture
|
||||
# MPI_EPATH: path where executable resides
|
||||
#
|
||||
REVISION="VERSION, BUILD"
|
||||
HOSTNAME=`hostname`
|
||||
|
||||
# find available memory in Mbyte on the machine
|
||||
# can be set explicitly
|
||||
MEMLIMIT=`free -m | awk '/Mem:/ {print $2}'`
|
||||
|
||||
# set _OEM_NASTRAN to 1 for MD Nastran build
|
||||
# override _OEM_NASTRAN setting with MARC_MD_NASTRAN environment variable
|
||||
_OEM_NASTRAN="${MARC_MD_NASTRAN:-0}"
|
||||
|
||||
# uncomment the following line for an autoforge build
|
||||
#AUTOFORGE=1
|
||||
AUTOFORGE=0
|
||||
export AUTOFORGE
|
||||
|
||||
# integer size
|
||||
if test "$MARC_INTEGER_SIZE" = "" ; then
|
||||
INTEGER_PATH=
|
||||
else
|
||||
INTEGER_PATH=/$MARC_INTEGER_SIZE
|
||||
fi
|
||||
|
||||
FCOMP=ifort
|
||||
INTELPATH="/opt/intel/compilers_and_libraries_2017/linux"
|
||||
|
||||
# find the root directory of the compiler installation:
|
||||
# - if ifort is found in $PATH, then the root directory is derived
|
||||
# from the path to ifort
|
||||
# - if ifort is not found in $PATH, the root directory is assumed
|
||||
# to be $INTELPATH and the directory in which ifort is found is
|
||||
# added to $PATH
|
||||
FCOMPPATH=`which "$FCOMP" 2>/dev/null`
|
||||
if test -n "$FCOMPPATH"; then
|
||||
# derive the root directory from $FCOMPPATH
|
||||
FCOMPROOT="${FCOMPPATH%/bin/intel64/$FCOMP}"
|
||||
if test "$FCOMPROOT" = "$FCOMPPATH"; then
|
||||
FCOMPROOT="${FCOMPPATH%/bin/$FCOMP}"
|
||||
fi
|
||||
if test "$FCOMPROOT" = "$FCOMPPATH"; then
|
||||
FCOMPROOT=
|
||||
fi
|
||||
elif test -d "$INTELPATH"; then
|
||||
# check for compiler in $INTELPATH
|
||||
if test -d "$INTELPATH/bin/intel64" -a \
|
||||
-x "$INTELPATH/bin/intel64/$FCOMP" ; then
|
||||
FCOMPROOT="$INTELPATH"
|
||||
PATH="$INTELPATH/bin/intel64:$PATH"
|
||||
elif test -d "$INTELPATH/bin" -a \
|
||||
-x "$INTELPATH/bin/$FCOMP"; then
|
||||
FCOMPROOT="$INTELPATH"
|
||||
PATH="$INTELPATH/bin:$PATH"
|
||||
else
|
||||
FCOMPROOT=
|
||||
fi
|
||||
else
|
||||
FCOMPROOT=
|
||||
fi
|
||||
|
||||
# AEM
|
||||
if test "$MARCDLLOUTDIR" = ""; then
|
||||
DLLOUTDIR="$MARC_LIB"
|
||||
else
|
||||
DLLOUTDIR="$MARCDLLOUTDIR"
|
||||
fi
|
||||
|
||||
# settings for MKL
|
||||
if test "$IMKLDIR" = ""; then
|
||||
MARC_MKL="$FCOMPROOT/mkl/lib/intel64"
|
||||
else
|
||||
MARC_MKL=$IMKLDIR/lib/intel64
|
||||
fi
|
||||
|
||||
#
|
||||
# settings for Metis
|
||||
#
|
||||
METIS="-I$METIS_SOURCE/include"
|
||||
METISLIBS="$METISLIB_DIR/libmarcddm.a $METISLIB_DIR/libmarcmetis.a "
|
||||
|
||||
#
|
||||
# settings for MPI
|
||||
#
|
||||
# RCP and RSH are used for parallel network runs
|
||||
# replace with similar commands like rsh if needed
|
||||
RCP=/usr/bin/scp
|
||||
RSH=/usr/bin/ssh
|
||||
#
|
||||
|
||||
|
||||
MPI_DEFAULT=intelmpi
|
||||
MPI_OTHER=hpmpi
|
||||
|
||||
MPITYPE=$MPI_DEFAULT
|
||||
|
||||
if test $AUTOFORGE
|
||||
then
|
||||
if test $AUTOFORGE = 1
|
||||
then
|
||||
MPITYPE=none
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
# overrule MPITYPE setting with environmental variable MARC_MPITYPE
|
||||
if test $MARC_MPITYPE
|
||||
then
|
||||
MPITYPE=$MARC_MPITYPE
|
||||
fi
|
||||
|
||||
# always set MPITYPE to none for MD Nastran
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
MPITYPE=none
|
||||
fi
|
||||
|
||||
# Edit following lines to build with GPGPU version of BCS Solver for
|
||||
# NVIDIA platforms
|
||||
#BCSGPUSOLVER=NONE
|
||||
BCSGPUSOLVER=BCSGPU
|
||||
|
||||
# Edit following lines to set the openssl library
|
||||
if test "$OPENSSL" != "NONE"
|
||||
then
|
||||
OPENSSL_LIB="$MARC_LIB/libcrypto.a"
|
||||
fi
|
||||
OPENSSL_INCLUDE=-I"$MARC_OPENSSL/include/"
|
||||
|
||||
MARCHDF_HDF=HDF
|
||||
#MARCHDF_HDF=NONE
|
||||
if test "$MARCHDF_HDF" = "HDF"; then
|
||||
HDF_INCLUDE="-I$MARC_HDF/include"
|
||||
HDF_LIBS="$MARC_LIB/libhdf5_fortran.so.100 $MARC_LIB/libhdf5.so.101"
|
||||
fi
|
||||
|
||||
# activate contact component build if flagged
|
||||
AEM_DLL=0
|
||||
if test "$AEM_BUILD" = "ON" ; then
|
||||
AEM_DLL=1
|
||||
LINK_MARC_DLL="-shared -fPIC"
|
||||
EXT_DLL="so"
|
||||
MPITYPE=none
|
||||
MPI_OTHER=
|
||||
BCSGPUSOLVER=NONE
|
||||
MUMPSSOLVER=NONE
|
||||
CASISOLVER=NONE
|
||||
fi
|
||||
|
||||
SOLVERFLAGS=
|
||||
if test "$BCSGPUSOLVER" = BCSGPU
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DBCSGPU -DCUDA"
|
||||
BCS_DIR=bcsgpusolver
|
||||
else
|
||||
BCS_DIR=bcssolver
|
||||
fi
|
||||
#
|
||||
# settings for MPI
|
||||
#
|
||||
DDM=
|
||||
if test $MPITYPE != none
|
||||
then
|
||||
if test $MPITYPE = hpmpi
|
||||
then
|
||||
FCOMPMPI=mpif90
|
||||
export MPI_ROOT=$MARC_HPMPI
|
||||
export MPI_REMSH=$RSH
|
||||
export MPI_F77=$FCOMP
|
||||
ARCHITECTURE=linux_amd64
|
||||
DDM="-I$MPI_ROOT/include/64 -DDDM -DHPMPI"
|
||||
MPI_CLEAN=
|
||||
export MPI_EPATH=$MARC_BIN
|
||||
export LD_LIBRARY_PATH=$MPI_ROOT/lib/$ARCHITECTURE:$MARC_LIB:$MARC_LIB_SHARED:$LD_LIBRARY_PATH
|
||||
export MPIHPSPECIAL="-e MPI_FLAGS=E,T,y1"
|
||||
# Below line is moved in run_marc file
|
||||
# export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e BINDIR=$MARC_BIN"
|
||||
if test -n "$MSC_LICENSE_FILE"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e MSC_LICENSE_FILE=$MSC_LICENSE_FILE"
|
||||
fi
|
||||
if test -n "$LM_LICENSE_FILE"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LM_LICENSE_FILE=$LM_LICENSE_FILE"
|
||||
fi
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e MPI_LIC_CHECKER=$MPI_ROOT/bin/licensing/amd64_s8/lichk.x"
|
||||
RUN_JOB2="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -f "
|
||||
RUN_JOB1="$MPI_ROOT/bin/mpirun ${MPIRUNOPTIONS} -prot -w $MPIHPSPECIAL -np "
|
||||
RUN_JOB0=
|
||||
fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
INTELMPI_VERSION=HYDRA
|
||||
FCOMPMPI=mpiifort
|
||||
MPI_ROOT=$MARC_INTELMPI
|
||||
DDM="-I${MPI_ROOT}/include -DDDM"
|
||||
PATH=$MPI_ROOT/bin:$PATH
|
||||
export PATH
|
||||
LD_LIBRARY_PATH=$MPI_ROOT/lib:$LD_LIBRARY_PATH
|
||||
export LD_LIBRARY_PATH
|
||||
if test $INTELMPI_VERSION = HYDRA
|
||||
then
|
||||
RUN_JOB1="${MPI_ROOT}/bin/mpiexec.hydra -genvall -n "
|
||||
RUN_JOB2="${MPI_ROOT}/bin/mpiexec.hydra -genvall"
|
||||
else
|
||||
RUN_JOB1="${MPI_ROOT}/bin/mpiexec -n "
|
||||
RUN_JOB2="${MPI_ROOT}/bin/mpiexec -configfile "
|
||||
fi
|
||||
RUN_JOB0=
|
||||
MPI_CLEAN=
|
||||
MPI_EPATH=$MARC_BIN
|
||||
MPIR_HOME=$MPI_ROOT
|
||||
MPICH_F77=$FCOMP
|
||||
MPICH_F77LINKER=$FCOMP
|
||||
export MPI_ROOT MPI_EPATH MPIR_HOME MPICH_F77 MPICH_F77LINKER
|
||||
I_MPI_PIN_DOMAIN=node
|
||||
export I_MPI_PIN_DOMAIN
|
||||
fi
|
||||
else
|
||||
MPI_ROOT=$MARC_DUMMYMPI
|
||||
export MPI_ROOT=$MARC_DUMMYMPI
|
||||
DDM="-I$MPI_ROOT/include"
|
||||
fi
|
||||
|
||||
#
|
||||
# variables for the "maintain" script
|
||||
#
|
||||
|
||||
MACHINENAME=LINUX
|
||||
MACHINE64BIT=yes
|
||||
MACHINE=Linux_EM64T
|
||||
DEV=/dev/tape
|
||||
GETLOG="whoami"
|
||||
CLEAR="clear"
|
||||
MY_UNAME=`uname -a`
|
||||
|
||||
# Edit following 2 lines to build with VKI Solver
|
||||
#VKISOLVER=VKI
|
||||
VKISOLVER=NONE
|
||||
|
||||
# Edit following 2 lines to build with CASI Solver
|
||||
CASISOLVER=CASI
|
||||
if test "$MARC_CASISOLVER" = "NONE" ; then
|
||||
CASISOLVER=NONE
|
||||
fi
|
||||
#CASISOLVER=NONE
|
||||
|
||||
# Edit following 2 lines to build with MF2 Solver
|
||||
MF2SOLVER=NONE
|
||||
#MF2SOLVER=SERIAL
|
||||
#MF2SOLVER=MF2PARALLEL
|
||||
|
||||
# Edit following lines to build with Intel(c) Multithreaded solver (PARDISO)
|
||||
#INTELSOLVER=NONE
|
||||
INTELSOLVER=PARDISO
|
||||
|
||||
# Edit following lines to build with MUMPS
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
#MUMPSSOLVER=NONE
|
||||
MUMPSSOLVER=MUMPS
|
||||
else
|
||||
#MUMPSSOLVER=NONE
|
||||
MUMPSSOLVER=MUMPS
|
||||
fi
|
||||
|
||||
# Edit following 2 lines to build MARC dynamic shared library
|
||||
MARC_DLL=MARC_DLL
|
||||
MARC_DLL=NONE
|
||||
|
||||
# always set VKISOLVER, CASISOLVER, BCSGPUSOLVER, and MARC_DLL to NONE for MD Nastran
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
VKISOLVER=NONE
|
||||
CASISOLVER=NONE
|
||||
MF2SOLVER=NONE
|
||||
INTELSOLVER=NONE
|
||||
MUMPSSOLVER=NONE
|
||||
BCSGPUSOLVER=NONE
|
||||
MARC_DLL=NONE
|
||||
fi
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
VKISOLVER=NONE
|
||||
CASISOLVER=NONE
|
||||
MF2SOLVER=NONE
|
||||
INTELSOLVER=NONE
|
||||
MUMPSSOLVER=NONE
|
||||
BCSGPUSOLVER=NONE
|
||||
fi
|
||||
|
||||
#
|
||||
# define Fortran and C compile syntax
|
||||
#
|
||||
if test "$VKISOLVER" = VKI
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DVKI"
|
||||
fi
|
||||
|
||||
if test "$CASISOLVER" = CASI
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DCASI"
|
||||
fi
|
||||
|
||||
if test "$MF2SOLVER" = MF2PARALLEL
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMF2PARALLEL"
|
||||
fi
|
||||
if test "$MF2SOLVER" = MF2SERIAL
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMF2SERIAL"
|
||||
fi
|
||||
|
||||
if test "$INTELSOLVER" = PARDISO
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DPARDISO"
|
||||
fi
|
||||
|
||||
if test "$MUMPSSOLVER" = MUMPS
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMUMPS"
|
||||
fi
|
||||
|
||||
|
||||
if test "$MARC_DLL" = MARC_DLL
|
||||
then
|
||||
SOLVERFLAGS="$SOLVERFLAGS -DMARC_DLL"
|
||||
fi
|
||||
|
||||
LINK_OPT=
|
||||
DEBUG_OPT=
|
||||
C_DEBUG_OPT=
|
||||
|
||||
#Uncomment following line to build Marc in debuggable mode
|
||||
MARCDEBUG=
|
||||
#MARCDEBUG="ON"
|
||||
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
LINK_OPT="-debug -traceback"
|
||||
DEBUG_OPT="-debug -traceback"
|
||||
C_DEBUG_OPT="-debug -traceback"
|
||||
fi
|
||||
|
||||
|
||||
MARCCHECK=
|
||||
#MARCCHECK="ON"
|
||||
if test "$MARCCHECK" = "ON"
|
||||
then
|
||||
DEBUG_OPT="$DEBUG_OPT -fpe0 -fp-stack-check -check all -ftrapuv "
|
||||
C_DEBUG_OPT="$C_DEBUG_OPT -fp-stack-check -check-uninit -Wformat -ftrapuv "
|
||||
fi
|
||||
|
||||
MARCCODECOV=
|
||||
#MARCCODECOV="ON"
|
||||
|
||||
MARCCODEPROF=
|
||||
#MARCCODEPROF="ON"
|
||||
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
I8FFLAGS=
|
||||
I8DEFINES=
|
||||
I8CDEFINES=
|
||||
else
|
||||
I8FFLAGS="-i8"
|
||||
I8DEFINES="-DI64"
|
||||
I8CDEFINES="-U_DOUBLE -D_SINGLE"
|
||||
fi
|
||||
|
||||
MTHREAD=OPENMP
|
||||
if test "$MARC_OPENMP" = "NONE" ; then
|
||||
MTHREAD=NONE
|
||||
fi
|
||||
#MTHREAD=NONE
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
MTHREAD=NONE
|
||||
fi
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
MTHREAD=NONE
|
||||
CASISOLVER=NONE
|
||||
VKISOLVER=NONE
|
||||
MF2SOLVER=NONE
|
||||
INTELSOLVER=NONE
|
||||
BCSGPUSOLVER=NONE
|
||||
OPENSSL_LIB=
|
||||
MARC_DLL=NONE
|
||||
METISLIBS=
|
||||
fi
|
||||
|
||||
OMP_COMPAT=NO
|
||||
OMP_COMPAT=YES
|
||||
if test "$MTHREAD" = "NONE"
|
||||
then
|
||||
OMP_COMPAT=NO
|
||||
fi
|
||||
|
||||
CDEFINES=
|
||||
FDEFINES=
|
||||
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
CDEFINES="$CDEFINES -D_OEM_NASTRAN"
|
||||
FDEFINES="$FDEFINES -D_OEM_NASTRAN"
|
||||
fi
|
||||
|
||||
FDEFINES="$FDEFINES -D_IMPLICITNONE"
|
||||
|
||||
if test "$_OEM_NASTRAN" -eq 0
|
||||
then
|
||||
FDEFINES="$FDEFINES -DMKL -DOPENMP"
|
||||
fi
|
||||
|
||||
if test "$OMP_COMPAT" = "YES"
|
||||
then
|
||||
FDEFINES="$FDEFINES -DOMP_COMPAT"
|
||||
fi
|
||||
|
||||
# -D_MSCMARC
|
||||
FDEFINES="$FDEFINES -D_MSCMARC $DEBUG_OPT $MARC_SIMUFACT"
|
||||
CDEFINES="$CDEFINES -D_MSCMARC $C_DEBUG_OPT $I8CDEFINES"
|
||||
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
FDEFINES="$FDEFINES -D_AEMNL -DAAA"
|
||||
CDEFINES="$CDEFINES -D_AEMNL -DAAA"
|
||||
fi
|
||||
|
||||
CINCL="-I$MARC_SOURCE/mdsrc -I$MARC_SOURCE/csource $METIS -I$LAPI_IMPORTS/common/include"
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
CINCL="$CINCL -I../../include"
|
||||
fi
|
||||
|
||||
CC_OPT=
|
||||
if test "$MTHREAD" = "OPENMP"
|
||||
then
|
||||
CC_OPT=" $CC_OPT -qopenmp"
|
||||
fi
|
||||
|
||||
CC="icc -c $CC_OPT -O1 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCLOW="icc -c $CC_OPT -O0 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCHIGH="icc -c $CC_OPT -O3 $I8DEFINES -DLinux -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
CC="icc -c $CC_OPT -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCLOW="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
CCHIGH="icc $CC_OPT -c -DLinux $I8DEFINES -DLINUX -DLinux_intel $CDEFINES $CINCL $SOLVERFLAGS $OPENSSL_INCLUDE "
|
||||
fi
|
||||
|
||||
LOAD_CC="icc $CC_OPT -O1 -DLinux -DLINUX -DLinux_intel"
|
||||
CCT="$CC"
|
||||
CCTLOW="$CCLOW"
|
||||
CCTHIGH="$CCHIGH"
|
||||
|
||||
#PROFILE="-Mprof=func"
|
||||
#PROFILE="-Mprof=lines"
|
||||
#PROFILE="-Mprof=func,mpi"
|
||||
PROFILE=
|
||||
#PROFILE="-init=snan,arrays -CB -traceback -fpe0 -fp-stack-check -check all -check uninit -ftrapuv"
|
||||
if test "$MARCCODECOV" = "ON"
|
||||
then
|
||||
PROFILE="-prof-gen=srcpos"
|
||||
fi
|
||||
if test "$MARCCODEPROF" = "ON"
|
||||
then
|
||||
PROFILE=" $PROFILE -pg"
|
||||
fi
|
||||
|
||||
FORT_OPT="-c -assume byterecl -safe_cray_ptr -mp1 -WB -fp-model source"
|
||||
if test "$MTHREAD" = "OPENMP"
|
||||
then
|
||||
FORT_OPT=" $FORT_OPT -qopenmp"
|
||||
if test "$OMP_COMPAT" = "YES"
|
||||
then
|
||||
FORT_OPT=" $FORT_OPT -qopenmp-threadprivate=compat"
|
||||
fi
|
||||
else
|
||||
# FORT_OPT=" $FORT_OPT -auto "
|
||||
FORT_OPT=" $FORT_OPT -save -zero"
|
||||
fi
|
||||
if test "$MARCHDF_HDF" = "HDF"; then
|
||||
FORT_OPT="$FORT_OPT -DMARCHDF_HDF=$MARCHDF_HDF $HDF_INCLUDE"
|
||||
fi
|
||||
|
||||
FORTLOW="$FCOMP $FORT_OPT $PROFILE -O0 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTRAN="$FCOMP $FORT_OPT $PROFILE -O1 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTNA="$FCOMP $FORT_OPT -fno-alias -O3 $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
|
||||
# for compiling free form f90 files. high opt, integer(4)
|
||||
FORTF90="$FCOMP -c -O3"
|
||||
|
||||
if test "$MARCDEBUG" = "ON"
|
||||
then
|
||||
FORTLOW="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTRAN="$FCOMP $FORT_OPT $PROFILE $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTHIGH="$FCOMP $FORT_OPT $PROFILE -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
|
||||
FORTNA="$FCOMP $FORT_OPT -fno-alias $I8FFLAGS -I$MARC_SOURCE/common \
|
||||
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM"
|
||||
fi
|
||||
|
||||
FORTLOWT="$FORTLOW"
|
||||
FORTRANT="$FORTRAN"
|
||||
FORTHIGHT="$FORTHIGH"
|
||||
|
||||
FORTRANMNF="$FCOMP -c $FDEFINES "
|
||||
CCMNF="icc -c -O1 -DLinux -DLINUX -DLinux_intel -Dport2egcs -I$MARC_SOURCE/marctoadams/mnf/include -D_LARGEFILE64_SOURCE"
|
||||
|
||||
if test $MPITYPE != none
|
||||
then
|
||||
if test $MPITYPE = hpmpi
|
||||
then
|
||||
LOAD="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
|
||||
LOADT="$MPI_ROOT/bin/$FCOMPMPI ${LOADOPTIONS} -L$MPI_ROOT/lib/$ARCHITECTURE $PROFILE $LINK_OPT -o "
|
||||
fi
|
||||
# Uncomment the following lines to turn on the tracer and commnet out the next 5 lines
|
||||
# if test $MPITYPE = intelmpi
|
||||
# then
|
||||
# INCLUDEMPI="-I$MPI_ROOT/include -I$VT_ROOT/include"
|
||||
# LOAD="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
|
||||
# LOADT="$MPI_ROOT/bin/$FCOMPMPI $PROFILE $INCLUDEMPI -g -t=log $LINK_OPT -o "
|
||||
# fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
LOAD="ifort $PROFILE $LINK_OPT -o "
|
||||
LOADT="ifort $PROFILE $LINK_OPT -o "
|
||||
fi
|
||||
else
|
||||
LOAD="$FCOMP $LINK_OPT -o "
|
||||
LOADT="$FCOMP $LINK_OPT -o "
|
||||
fi
|
||||
|
||||
if test "$MARC_DLL" = MARC_DLL
|
||||
then
|
||||
FORTLOW="$FORTLOW -fpp -fPIC"
|
||||
FORTRAN="$FORTRAN -fpp -fPIC"
|
||||
FORTHIGH="$FORTHIGH -fpp -fPIC"
|
||||
FORTRANMNF="$FORTRANMNF -fpp -fPIC"
|
||||
CC="$CC -fPIC"
|
||||
CCMNF="$CCMNF -fPIC"
|
||||
LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide -lpthread"
|
||||
LINK_MARC_DLL="-shared -fPIC"
|
||||
LOAD_DLL=$LOAD
|
||||
LOADT_DLL=$LOADT
|
||||
EXT_DLL="so"
|
||||
fi
|
||||
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
FORTLOW="$FORTLOW -fpp -fPIC"
|
||||
FORTRAN="$FORTRAN -fpp -fPIC"
|
||||
FORTHIGH="$FORTHIGH -fpp -fPIC"
|
||||
FORTRANMNF="$FORTRANMNF -fpp -fPIC"
|
||||
CC="$CC -fPIC"
|
||||
CCMNF="$CCMNF -fPIC"
|
||||
LINK_EXE_MARC="-L$MARC_LIB -lmarc -L$MARC_LIB_SHARED -lguide"
|
||||
LINK_MARC_DLL="-shared -fPIC"
|
||||
LOAD_DLL=$LOAD
|
||||
LOADT_DLL=$LOADT
|
||||
EXT_DLL="so"
|
||||
fi
|
||||
|
||||
|
||||
XLIBS="-L/usr/X11/lib -lX11 "
|
||||
|
||||
#
|
||||
# define archive and ranlib syntax
|
||||
#
|
||||
|
||||
ARC="ar rvl"
|
||||
ARD="ar dvl"
|
||||
ARX="ar xl"
|
||||
RAN=""
|
||||
|
||||
#
|
||||
# choose which libraries you want to use ( e.g. blas )
|
||||
#
|
||||
|
||||
if test "$VKISOLVER" = VKI
|
||||
then
|
||||
VKISOLVERLIBS="$MARC_LIB/vkisolver.a"
|
||||
else
|
||||
VKISOLVERLIBS=
|
||||
fi
|
||||
|
||||
if test "$CASISOLVER" = CASI
|
||||
then
|
||||
CASISOLVERLIBS="$CASILIB_DIR/libmarccasi.a $CASILIB_DIR/libcasi.a"
|
||||
else
|
||||
CASISOLVERLIBS=
|
||||
fi
|
||||
|
||||
MF2SOLVERLIBS=
|
||||
if test "$MF2SOLVER" = MF2PARALLEL
|
||||
then
|
||||
MF2SOLVERLIBS="$MARC_LIB/mf2parallel/libseq.a \
|
||||
$MARC_LIB/mf2parallel/libsym.a \
|
||||
$MARC_LIB/mf2parallel/libmet.a \
|
||||
$MARC_LIB/mf2parallel/libmf2.a \
|
||||
$MARC_LIB/mf2parallel/libgauss.a \
|
||||
$MARC_LIB/mf2parallel/libmf2.a \
|
||||
$MARC_LIB/mf2parallel/libgauss.a \
|
||||
$MARC_LIB/mf2parallel/libnum.a \
|
||||
$MARC_LIB/mf2parallel/libutl.a \
|
||||
$MARC_LIB/mf2parallel/libr8.a \
|
||||
$MARC_LIB/mf2parallel/libz.a "
|
||||
fi
|
||||
|
||||
if test "$MUMPSSOLVER" = MUMPS
|
||||
then
|
||||
MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps.a"
|
||||
if test $MPITYPE = none
|
||||
then
|
||||
MUMPSSOLVERLIBS2=
|
||||
echo hello > /dev/null
|
||||
fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_intelmpi.a"
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a "
|
||||
else
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a "
|
||||
fi
|
||||
fi
|
||||
if test $MPITYPE = hpmpi
|
||||
then
|
||||
MUMPSSOLVERLIBS="$MUMPSLIB_DIR/libmumps_hpmpi.a"
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_lp64.a"
|
||||
else
|
||||
MUMPSSOLVERLIBS2=" $MARC_MKL/libmkl_blacs_intelmpi_ilp64.a"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
MUMPSSOLVERLIBS=
|
||||
MUMPSSOLVERLIBS2=
|
||||
fi
|
||||
|
||||
if test "$BCSGPUSOLVER" = BCSGPU
|
||||
then
|
||||
BCSSOLVERLIBS="${BCSLIB_DIR}/bcsgpulib.a "
|
||||
MARCCUDALIBS1="-L${BCSLIB_DIR}/cuda_dummy -lmarccuda "
|
||||
MARCCUDALIBS2="-L${BCSLIB_DIR}/cuda -lmarccuda "
|
||||
MARCCUDALIBS=$MARCCUDALIBS1
|
||||
else
|
||||
BCSSOLVERLIBS="${MARC_LIB}/bcslib.a "
|
||||
fi
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
BCSSOLVERLIBS=
|
||||
fi
|
||||
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
MKLLIB="$MARC_MKL/libmkl_scalapack_lp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_lp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
|
||||
else
|
||||
MKLLIB="$MARC_MKL/libmkl_scalapack_ilp64.a -Wl,--start-group $MARC_MKL/libmkl_intel_ilp64.a $MARC_MKL/libmkl_intel_thread.a $MARC_MKL/libmkl_core.a $MUMPSSOLVERLIBS2 -Wl,--end-group"
|
||||
fi
|
||||
|
||||
SECLIBS="-L$MARC_LIB -llapi"
|
||||
|
||||
SOLVERLIBS="${BCSSOLVERLIBS} ${VKISOLVERLIBS} ${CASISOLVERLIBS} ${MF2SOLVERLIBS} \
|
||||
$MKLLIB -L$MARC_MKL -liomp5 \
|
||||
$MARC_LIB/blas_src.a ${ACSI_LIB}/ACSI_MarcLib.a $KDTREE2_LIB/kdtree2.a $HDF_LIBS"
|
||||
|
||||
SOLVERLIBS_DLL=${SOLVERLIBS}
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
SOLVERLIBS_DLL="$MKLLIB -L$MARC_MKL -liomp5 $MARC_LIB/blas_src.a"
|
||||
fi
|
||||
MRCLIBS="$MARC_LIB/clib.a ${CASISOLVERLIBS}"
|
||||
MRCLIBSPAR="$MARC_LIB/clib.a"
|
||||
STUBS="$MARC_LIB/stubs.a "
|
||||
MNFLIBS="$MARC_LIB/libmnf.a"
|
||||
MDUSER="$MARC_LIB/md_user.a"
|
||||
if test "X$MARC_SIMUFACT" != "X"
|
||||
then
|
||||
SFLIB="-L$SFMATDIR -lMBA_Grain"
|
||||
else
|
||||
SFLIB=" "
|
||||
fi
|
||||
OPENMP="-qopenmp"
|
||||
|
||||
if test "$AEM_DLL" -eq 1
|
||||
then
|
||||
LOAD_DLL=$LOAD
|
||||
OPENMP=
|
||||
LIBMNF=
|
||||
OPENSSL=NONE
|
||||
fi
|
||||
|
||||
SYSLIBS=" $OPENMP -lpthread -shared-intel -cxxlib"
|
||||
|
||||
# Uncomment the following lines to turn on the trace and comment out the next 4 lines
|
||||
# if test $MPITYPE = intelmpi
|
||||
# then
|
||||
# SYSLIBS="-L${VT_ROOT}/lib -lVT -ldwarf -lelf -lm -lpthread \
|
||||
# -L${MPI_ROOT}/lib64 -lmpi -lmpiif -lmpigi -lrt"
|
||||
# fi
|
||||
if test $MPITYPE = intelmpi
|
||||
then
|
||||
SYSLIBS="-L${MPI_ROOT}/lib -lmpi_mt -lmpifort -lrt $OPENMP -threads -lpthread -shared-intel -cxxlib"
|
||||
fi
|
||||
|
||||
|
||||
SYSLIBSPAR=" "
|
||||
|
||||
MARC_DLL_CODES="runmarc.f"
|
||||
|
||||
|
||||
BLAS_SRC="dzero.f icopy.f izero.f"
|
||||
if test "$_OEM_NASTRAN" -ne 0
|
||||
then
|
||||
if test "$MARC_INTEGER_SIZE" = "i4" ; then
|
||||
BLAS_SRC="$BLAS_SRC dsctr.f zsctr.f dzasum.f daxpyi.f zaxpyi.f dgthr.f zgthr.f"
|
||||
else
|
||||
BLAS_SRC="ALL"
|
||||
fi
|
||||
fi
|
||||
|
||||
LOW_OPT_CODES="are163.f contro.f ndext.f omarc.f omarca.f omarcb.f omarcc.f \
|
||||
omars.f fixbc.f triang.f bet049.f norst3.f eldata.f \
|
||||
elec*.f elct*.f fmeig.f oada00.f ogeig.f updtrbe2.f cycrota.f \
|
||||
cordef.f ogpk.f ogtan.f eldam.f formrbe3.f \
|
||||
inertie.f em_sso072.f cn_fol3d_qpatch6.f cosim_begin.f"
|
||||
if test "$MARC_INTEGER_SIZE" = "i8" ; then
|
||||
LOW_OPT_CODES="$LOW_OPT_CODES bbcseg.f"
|
||||
fi
|
||||
|
||||
HIGH_OPT_CODES="dpsmsa1.f dpsmsa2.f dpsmsa3.f dpsmsa4.f dpsmsa5.f dpsmsa6.f \
|
||||
dpsmsa7.f dpsmsa8.f dpsmsa9.f dpsmsa10.f dpsmsa11.f dpsmsa12.f \
|
||||
dpsmsa13.f dpsmsa14.f dpsmsa15.f dpsmsa16.f dpsmsah.f tpsmsah.f cn_qsort4_11.f \
|
||||
prei11.f prei12.f prei31.f prei32.f prei41.f prei42.f prei61.f prei62.f \
|
||||
prei1n.f prei2n.f cgfullnts1.f cgfullnts2.f cg1n.f cg2n.f cg3n.f \
|
||||
cg4n.f cg5n.f cg6n.f cgnn.f sortab.f sortab1.f triann1.f preinv_nts.f "
|
||||
|
||||
|
||||
|
||||
MAXNUM=1000000
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -0,0 +1,5 @@
|
|||
#!/bin/sh
|
||||
# This script opens a window running an editor.
|
||||
# The command to invoke the editor is specified during DAMASK installation
|
||||
|
||||
%EDITOR% $*
|
||||
|
|
@ -0,0 +1,18 @@
|
|||
#!/bin/sh
|
||||
# This script opens a window running an editor. The default window is an
|
||||
# xterm, and the default editor is vi. These may be customized.
|
||||
|
||||
dir=
|
||||
for d in /usr/bin /usr/bin/X11; do
|
||||
if test -x "$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 $*
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
#!/bin/sh
|
||||
|
||||
if [ "$1" = "" ]; then
|
||||
echo "usage: $0 job_name"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo STOP > $1.cnt
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
#!/bin/sh
|
||||
|
||||
if [ "$1" = "" ]; then
|
||||
echo "usage: $0 job_name"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo STOP > $1.cnt
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
#!/bin/sh
|
||||
|
||||
if [ "$1" = "" ]; then
|
||||
echo "usage: $0 job_name"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo STOP > $1.cnt
|
||||
|
|
@ -0,0 +1,8 @@
|
|||
#!/bin/sh
|
||||
|
||||
if [ "$1" = "" ]; then
|
||||
echo "usage: $0 job_name"
|
||||
exit 1
|
||||
fi
|
||||
|
||||
echo STOP > $1.cnt
|
||||
|
|
@ -0,0 +1,189 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
# The exit status of this script is read by Mentat.
|
||||
# Normal exit status is 0.
|
||||
#
|
||||
|
||||
DIR=/nethome/f.roters/temp/msc/marc2019.1
|
||||
if test $MARCDIR1
|
||||
then
|
||||
DIR=$MARCDIR1
|
||||
fi
|
||||
|
||||
if test -z "$DIR"; then
|
||||
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIRSCRIPT=`dirname $REALCOM`
|
||||
case $DIRSCRIPT in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
DIRSCRIPT=`pwd`/$DIRSCRIPT
|
||||
;;
|
||||
esac
|
||||
. $DIRSCRIPT/getarch
|
||||
|
||||
DIR="$MENTAT_MARCDIR"
|
||||
fi
|
||||
|
||||
SRCEXT=.f
|
||||
SRCEXTC=.F
|
||||
RSTEXT=.t08
|
||||
PSTEXT=.t19
|
||||
PSTEXTB=.t16
|
||||
VWFCEXT=.vfs
|
||||
|
||||
slv=$1
|
||||
version=$2
|
||||
ndom_fea_solver=$3
|
||||
ndom_preprocessor=$4
|
||||
hostfile=$5
|
||||
compat=$6
|
||||
job=$7
|
||||
srcfile=$8
|
||||
srcmeth=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
restart=$1
|
||||
postfile=$2
|
||||
viewfactorsfile=$3
|
||||
copy_datfile="-ci $4"
|
||||
copy_postfile="-cr $5"
|
||||
scr_dir=$6
|
||||
dcoup=$7
|
||||
assem_recov_nthread=$8
|
||||
nthread=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
nsolver=$1
|
||||
mode=$2
|
||||
gpu=$3
|
||||
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
if [ "$slv" == "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
if [ "$slv" == "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
|
||||
nprocds="-nprocds $ndom_fea_solver"
|
||||
else
|
||||
nprocd=""
|
||||
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
|
||||
nprocd="-nprocd $ndom_preprocessor"
|
||||
else
|
||||
nprocd=""
|
||||
fi
|
||||
fi
|
||||
|
||||
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
|
||||
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
|
||||
case "$srcmeth" in
|
||||
-)
|
||||
srcfile="-u $srcfile"
|
||||
;;
|
||||
compsave)
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
else
|
||||
srcfile=""
|
||||
fi
|
||||
|
||||
if [ "$restart" != "" -a "$restart" != "-" ]; then
|
||||
restart=`echo $restart | sed "s/$RSTEXT$//"`
|
||||
restart="-r $restart"
|
||||
else
|
||||
restart=""
|
||||
fi
|
||||
|
||||
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
|
||||
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
|
||||
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
|
||||
postfile="-pid $postfile"
|
||||
else
|
||||
postfile=""
|
||||
fi
|
||||
|
||||
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
|
||||
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
|
||||
viewfactorsfile="-vf $viewfactorsfile"
|
||||
else
|
||||
viewfactorsfile=""
|
||||
fi
|
||||
|
||||
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
|
||||
hostfile="-ho $hostfile"
|
||||
else
|
||||
hostfile=""
|
||||
fi
|
||||
|
||||
if [ "$compat" != "" -a "$compat" != "-" ]; then
|
||||
compat="-co $compat"
|
||||
else
|
||||
compat=""
|
||||
fi
|
||||
|
||||
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
|
||||
scr_dir="-sd $scr_dir"
|
||||
else
|
||||
scr_dir=""
|
||||
fi
|
||||
|
||||
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
|
||||
dcoup="-dcoup $dcoup"
|
||||
else
|
||||
dcoup=""
|
||||
fi
|
||||
|
||||
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
|
||||
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
|
||||
else
|
||||
assem_recov_nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
|
||||
nthread="-nthread $nthread"
|
||||
else
|
||||
nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
|
||||
nsolver="-nsolver $nsolver"
|
||||
else
|
||||
nsolver=""
|
||||
fi
|
||||
|
||||
case "$mode" in
|
||||
4) mode="-mo i4" ;;
|
||||
8) mode="-mo i8" ;;
|
||||
*) mode= ;;
|
||||
esac
|
||||
|
||||
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
|
||||
gpu="-gpu $gpu"
|
||||
else
|
||||
gpu=""
|
||||
fi
|
||||
|
||||
rm -f $job.cnt
|
||||
rm -f $job.sts
|
||||
rm -f $job.out
|
||||
rm -f $job.log
|
||||
|
||||
# To prevent a mismatch with the python version used by the solver
|
||||
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
|
||||
# unset environment variables PYTHONHOME and PYTHONPATH
|
||||
unset PYTHONHOME
|
||||
unset PYTHONPATH
|
||||
|
||||
"${DIR}/tools/run_marc" $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
|
||||
sleep 1
|
||||
exit 0
|
||||
|
|
@ -0,0 +1,191 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
# The exit status of this script is read by Mentat.
|
||||
# Normal exit status is 0.
|
||||
#
|
||||
|
||||
DIR=%INSTALLDIR%/marc%VERSION%
|
||||
|
||||
if test $MARCDIR1
|
||||
then
|
||||
DIR=$MARCDIR1
|
||||
fi
|
||||
|
||||
if test -z "$DIR"; then
|
||||
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIRSCRIPT=`dirname $REALCOM`
|
||||
case $DIRSCRIPT in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
DIRSCRIPT=`pwd`/$DIRSCRIPT
|
||||
;;
|
||||
esac
|
||||
. $DIRSCRIPT/getarch
|
||||
|
||||
DIR="$MENTAT_MARCDIR"
|
||||
fi
|
||||
|
||||
SRCEXT=.f
|
||||
SRCEXTC=.F
|
||||
RSTEXT=.t08
|
||||
PSTEXT=.t19
|
||||
PSTEXTB=.t16
|
||||
VWFCEXT=.vfs
|
||||
|
||||
slv=$1
|
||||
version=$2
|
||||
ndom_fea_solver=$3
|
||||
ndom_preprocessor=$4
|
||||
hostfile=$5
|
||||
compat=$6
|
||||
job=$7
|
||||
srcfile=$8
|
||||
srcmeth=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
restart=$1
|
||||
postfile=$2
|
||||
viewfactorsfile=$3
|
||||
copy_datfile="-ci $4"
|
||||
copy_postfile="-cr $5"
|
||||
scr_dir=$6
|
||||
dcoup=$7
|
||||
assem_recov_nthread=$8
|
||||
nthread=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
nsolver=$1
|
||||
mode=$2
|
||||
gpu=$3
|
||||
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
if [ "$slv" = "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
if [ "$slv" = "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
|
||||
nprocds="-nprocds $ndom_fea_solver"
|
||||
else
|
||||
nprocd=""
|
||||
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
|
||||
nprocd="-nprocd $ndom_preprocessor"
|
||||
else
|
||||
nprocd=""
|
||||
fi
|
||||
fi
|
||||
|
||||
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
|
||||
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
|
||||
case "$srcmeth" in
|
||||
-)
|
||||
srcfile="-u $srcfile"
|
||||
;;
|
||||
compsave)
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
else
|
||||
srcfile=""
|
||||
fi
|
||||
|
||||
if [ "$restart" != "" -a "$restart" != "-" ]; then
|
||||
restart=`echo $restart | sed "s/$RSTEXT$//"`
|
||||
restart="-r $restart"
|
||||
else
|
||||
restart=""
|
||||
fi
|
||||
|
||||
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
|
||||
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
|
||||
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
|
||||
postfile="-pid $postfile"
|
||||
else
|
||||
postfile=""
|
||||
fi
|
||||
|
||||
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
|
||||
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
|
||||
viewfactorsfile="-vf $viewfactorsfile"
|
||||
else
|
||||
viewfactorsfile=""
|
||||
fi
|
||||
|
||||
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
|
||||
hostfile="-ho $hostfile"
|
||||
else
|
||||
hostfile=""
|
||||
fi
|
||||
|
||||
if [ "$compat" != "" -a "$compat" != "-" ]; then
|
||||
compat="-co $compat"
|
||||
else
|
||||
compat=""
|
||||
fi
|
||||
|
||||
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
|
||||
scr_dir="-sd $scr_dir"
|
||||
else
|
||||
scr_dir=""
|
||||
fi
|
||||
|
||||
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
|
||||
dcoup="-dcoup $dcoup"
|
||||
else
|
||||
dcoup=""
|
||||
fi
|
||||
|
||||
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
|
||||
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
|
||||
else
|
||||
assem_recov_nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
|
||||
nthread="-nthread $nthread"
|
||||
else
|
||||
nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
|
||||
nsolver="-nsolver $nsolver"
|
||||
else
|
||||
nsolver=""
|
||||
fi
|
||||
|
||||
case "$mode" in
|
||||
4) mode="-mo i4" ;;
|
||||
8) mode="-mo i8" ;;
|
||||
*) mode= ;;
|
||||
esac
|
||||
|
||||
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
|
||||
gpu="-gpu $gpu"
|
||||
else
|
||||
gpu=""
|
||||
fi
|
||||
|
||||
rm -f $job.cnt
|
||||
rm -f $job.sts
|
||||
rm -f $job.out
|
||||
rm -f $job.log
|
||||
|
||||
# To prevent a mismatch with the python version used by the solver
|
||||
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
|
||||
# unset environment variables PYTHONHOME and PYTHONPATH
|
||||
unset PYTHONHOME
|
||||
unset PYTHONPATH
|
||||
|
||||
"${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
|
||||
sleep 1
|
||||
exit 0
|
||||
|
|
@ -0,0 +1,191 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
# The exit status of this script is read by Mentat.
|
||||
# Normal exit status is 0.
|
||||
#
|
||||
|
||||
DIR=%INSTALLDIR%/marc%VERSION%
|
||||
|
||||
if test $MARCDIR1
|
||||
then
|
||||
DIR=$MARCDIR1
|
||||
fi
|
||||
|
||||
if test -z "$DIR"; then
|
||||
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIRSCRIPT=`dirname $REALCOM`
|
||||
case $DIRSCRIPT in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
DIRSCRIPT=`pwd`/$DIRSCRIPT
|
||||
;;
|
||||
esac
|
||||
. $DIRSCRIPT/getarch
|
||||
|
||||
DIR="$MENTAT_MARCDIR"
|
||||
fi
|
||||
|
||||
SRCEXT=.f
|
||||
SRCEXTC=.F
|
||||
RSTEXT=.t08
|
||||
PSTEXT=.t19
|
||||
PSTEXTB=.t16
|
||||
VWFCEXT=.vfs
|
||||
|
||||
slv=$1
|
||||
version=$2
|
||||
ndom_fea_solver=$3
|
||||
ndom_preprocessor=$4
|
||||
hostfile=$5
|
||||
compat=$6
|
||||
job=$7
|
||||
srcfile=$8
|
||||
srcmeth=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
restart=$1
|
||||
postfile=$2
|
||||
viewfactorsfile=$3
|
||||
copy_datfile="-ci $4"
|
||||
copy_postfile="-cr $5"
|
||||
scr_dir=$6
|
||||
dcoup=$7
|
||||
assem_recov_nthread=$8
|
||||
nthread=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
nsolver=$1
|
||||
mode=$2
|
||||
gpu=$3
|
||||
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
if [ "$slv" = "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
if [ "$slv" = "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
|
||||
nprocds="-nprocds $ndom_fea_solver"
|
||||
else
|
||||
nprocd=""
|
||||
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
|
||||
nprocd="-nprocd $ndom_preprocessor"
|
||||
else
|
||||
nprocd=""
|
||||
fi
|
||||
fi
|
||||
|
||||
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
|
||||
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
|
||||
case "$srcmeth" in
|
||||
-)
|
||||
srcfile="-u $srcfile"
|
||||
;;
|
||||
compsave)
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
else
|
||||
srcfile=""
|
||||
fi
|
||||
|
||||
if [ "$restart" != "" -a "$restart" != "-" ]; then
|
||||
restart=`echo $restart | sed "s/$RSTEXT$//"`
|
||||
restart="-r $restart"
|
||||
else
|
||||
restart=""
|
||||
fi
|
||||
|
||||
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
|
||||
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
|
||||
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
|
||||
postfile="-pid $postfile"
|
||||
else
|
||||
postfile=""
|
||||
fi
|
||||
|
||||
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
|
||||
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
|
||||
viewfactorsfile="-vf $viewfactorsfile"
|
||||
else
|
||||
viewfactorsfile=""
|
||||
fi
|
||||
|
||||
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
|
||||
hostfile="-ho $hostfile"
|
||||
else
|
||||
hostfile=""
|
||||
fi
|
||||
|
||||
if [ "$compat" != "" -a "$compat" != "-" ]; then
|
||||
compat="-co $compat"
|
||||
else
|
||||
compat=""
|
||||
fi
|
||||
|
||||
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
|
||||
scr_dir="-sd $scr_dir"
|
||||
else
|
||||
scr_dir=""
|
||||
fi
|
||||
|
||||
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
|
||||
dcoup="-dcoup $dcoup"
|
||||
else
|
||||
dcoup=""
|
||||
fi
|
||||
|
||||
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
|
||||
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
|
||||
else
|
||||
assem_recov_nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
|
||||
nthread="-nthread $nthread"
|
||||
else
|
||||
nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
|
||||
nsolver="-nsolver $nsolver"
|
||||
else
|
||||
nsolver=""
|
||||
fi
|
||||
|
||||
case "$mode" in
|
||||
4) mode="-mo i4" ;;
|
||||
8) mode="-mo i8" ;;
|
||||
*) mode= ;;
|
||||
esac
|
||||
|
||||
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
|
||||
gpu="-gpu $gpu"
|
||||
else
|
||||
gpu=""
|
||||
fi
|
||||
|
||||
rm -f $job.cnt
|
||||
rm -f $job.sts
|
||||
rm -f $job.out
|
||||
rm -f $job.log
|
||||
|
||||
# To prevent a mismatch with the python version used by the solver
|
||||
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
|
||||
# unset environment variables PYTHONHOME and PYTHONPATH
|
||||
unset PYTHONHOME
|
||||
unset PYTHONPATH
|
||||
|
||||
"${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
|
||||
sleep 1
|
||||
exit 0
|
||||
|
|
@ -0,0 +1,191 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
# The exit status of this script is read by Mentat.
|
||||
# Normal exit status is 0.
|
||||
#
|
||||
|
||||
DIR=%INSTALLDIR%/marc%VERSION%
|
||||
|
||||
if test $MARCDIR1
|
||||
then
|
||||
DIR=$MARCDIR1
|
||||
fi
|
||||
|
||||
if test -z "$DIR"; then
|
||||
REALCOM="`ls -l $0 |awk '{ print $NF; }'`"
|
||||
DIRSCRIPT=`dirname $REALCOM`
|
||||
case $DIRSCRIPT in
|
||||
\/*)
|
||||
;;
|
||||
*)
|
||||
DIRSCRIPT=`pwd`/$DIRSCRIPT
|
||||
;;
|
||||
esac
|
||||
. $DIRSCRIPT/getarch
|
||||
|
||||
DIR="$MENTAT_MARCDIR"
|
||||
fi
|
||||
|
||||
SRCEXT=.f
|
||||
SRCEXTC=.F
|
||||
RSTEXT=.t08
|
||||
PSTEXT=.t19
|
||||
PSTEXTB=.t16
|
||||
VWFCEXT=.vfs
|
||||
|
||||
slv=$1
|
||||
version=$2
|
||||
ndom_fea_solver=$3
|
||||
ndom_preprocessor=$4
|
||||
hostfile=$5
|
||||
compat=$6
|
||||
job=$7
|
||||
srcfile=$8
|
||||
srcmeth=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
restart=$1
|
||||
postfile=$2
|
||||
viewfactorsfile=$3
|
||||
copy_datfile="-ci $4"
|
||||
copy_postfile="-cr $5"
|
||||
scr_dir=$6
|
||||
dcoup=$7
|
||||
assem_recov_nthread=$8
|
||||
nthread=$9
|
||||
shift 9 # cannot use $10, $11, ...
|
||||
nsolver=$1
|
||||
mode=$2
|
||||
gpu=$3
|
||||
|
||||
if [ "$slv" != "" -a "$slv" != "marc" -a "$slv" != "datfit" ]; then
|
||||
slv="-iam sfm"
|
||||
fi
|
||||
if [ "$slv" = "marc" ]; then
|
||||
slv=""
|
||||
fi
|
||||
if [ "$slv" = "datfit" ]; then
|
||||
slv="-iam datfit"
|
||||
fi
|
||||
|
||||
if [ "$ndom_fea_solver" != "" -a "$ndom_fea_solver" != "1" ]; then
|
||||
nprocds="-nprocds $ndom_fea_solver"
|
||||
else
|
||||
nprocd=""
|
||||
if [ "$ndom_preprocessor" != "" -a "$ndom_preprocessor" != "1" ]; then
|
||||
nprocd="-nprocd $ndom_preprocessor"
|
||||
else
|
||||
nprocd=""
|
||||
fi
|
||||
fi
|
||||
|
||||
if [ "$srcfile" != "" -a "$srcfile" != "-" ]; then
|
||||
srcfile=`echo $srcfile | sed "s/$SRCEXT$//" | sed "s/$SRCEXTC$//"`
|
||||
case "$srcmeth" in
|
||||
-)
|
||||
srcfile="-u $srcfile"
|
||||
;;
|
||||
compsave)
|
||||
srcfile="-u $srcfile -save y"
|
||||
;;
|
||||
runsaved)
|
||||
srcfile=${srcfile%.*}".marc"
|
||||
srcfile="-prog $srcfile"
|
||||
;;
|
||||
esac
|
||||
else
|
||||
srcfile=""
|
||||
fi
|
||||
|
||||
if [ "$restart" != "" -a "$restart" != "-" ]; then
|
||||
restart=`echo $restart | sed "s/$RSTEXT$//"`
|
||||
restart="-r $restart"
|
||||
else
|
||||
restart=""
|
||||
fi
|
||||
|
||||
if [ "$postfile" != "" -a "$postfile" != "-" ]; then
|
||||
postfile=`echo $postfile | sed "s/$PSTEXT$//"`
|
||||
postfile=`echo $postfile | sed "s/$PSTEXTB$//"`
|
||||
postfile="-pid $postfile"
|
||||
else
|
||||
postfile=""
|
||||
fi
|
||||
|
||||
if [ "$viewfactorsfile" != "" -a "$viewfactorsfile" != "-" ]; then
|
||||
viewfactorsfile=`echo $viewfactorsfile | sed "s/$VWFCEXT$//"`
|
||||
viewfactorsfile="-vf $viewfactorsfile"
|
||||
else
|
||||
viewfactorsfile=""
|
||||
fi
|
||||
|
||||
if [ "$hostfile" != "" -a "$hostfile" != "-" ]; then
|
||||
hostfile="-ho $hostfile"
|
||||
else
|
||||
hostfile=""
|
||||
fi
|
||||
|
||||
if [ "$compat" != "" -a "$compat" != "-" ]; then
|
||||
compat="-co $compat"
|
||||
else
|
||||
compat=""
|
||||
fi
|
||||
|
||||
if [ "$scr_dir" != "" -a "$scr_dir" != "-" ]; then
|
||||
scr_dir="-sd $scr_dir"
|
||||
else
|
||||
scr_dir=""
|
||||
fi
|
||||
|
||||
if [ "$dcoup" != "" -a "$dcoup" != "0" ]; then
|
||||
dcoup="-dcoup $dcoup"
|
||||
else
|
||||
dcoup=""
|
||||
fi
|
||||
|
||||
if [ "$assem_recov_nthread" != "" -a "$assem_recov_nthread" != "1" ]; then
|
||||
assem_recov_nthread="-nthread_elem $assem_recov_nthread"
|
||||
else
|
||||
assem_recov_nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nthread" != "" -a "$nthread" != "0" -a "$nthread" != "1" ]; then
|
||||
nthread="-nthread $nthread"
|
||||
else
|
||||
nthread=""
|
||||
fi
|
||||
|
||||
if [ "$nsolver" != "" -a "$nsolver" != "0" ]; then
|
||||
nsolver="-nsolver $nsolver"
|
||||
else
|
||||
nsolver=""
|
||||
fi
|
||||
|
||||
case "$mode" in
|
||||
4) mode="-mo i4" ;;
|
||||
8) mode="-mo i8" ;;
|
||||
*) mode= ;;
|
||||
esac
|
||||
|
||||
if [ "$gpu" != "" -a "$gpu" != "-" ]; then
|
||||
gpu="-gpu $gpu"
|
||||
else
|
||||
gpu=""
|
||||
fi
|
||||
|
||||
rm -f $job.cnt
|
||||
rm -f $job.sts
|
||||
rm -f $job.out
|
||||
rm -f $job.log
|
||||
|
||||
# To prevent a mismatch with the python version used by the solver
|
||||
# do *not* prepend $MENTAT_INSTALL_DIR/python/bin to environment variable PATH
|
||||
# unset environment variables PYTHONHOME and PYTHONPATH
|
||||
unset PYTHONHOME
|
||||
unset PYTHONPATH
|
||||
|
||||
"${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
|
||||
sleep 1
|
||||
exit 0
|
||||
File diff suppressed because it is too large
Load Diff
File diff suppressed because it is too large
Load Diff
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -49,4 +49,5 @@ echo "program: $program"
|
|||
exit 1
|
||||
}
|
||||
/bin/rm $userobj
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.mod
|
||||
/bin/rm $DIRJOB/*.smod
|
||||
|
|
|
|||
|
|
@ -62,7 +62,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -176,16 +176,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -202,7 +202,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -225,7 +225,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -245,7 +245,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -268,7 +268,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -332,7 +332,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -387,7 +387,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -497,7 +497,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -522,7 +522,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -542,7 +542,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -612,7 +612,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -623,7 +623,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -634,7 +634,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -650,7 +650,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -664,7 +664,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -675,7 +675,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -777,7 +777,7 @@ do
|
|||
;;
|
||||
-au* | -AU*)
|
||||
nauto=$value
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -au is no longer supported and will be ignored
|
||||
echo
|
||||
;;
|
||||
|
|
@ -849,7 +849,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -900,7 +900,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -936,7 +936,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -945,7 +945,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -1000,24 +1000,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1032,7 +1032,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1061,7 +1061,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1095,14 +1095,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1110,7 +1110,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1224,11 +1224,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1293,7 +1293,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1301,7 +1301,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1309,7 +1309,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1626,7 +1626,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1644,7 +1644,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1767,7 +1767,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1809,7 +1809,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1959,7 +1959,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2017,42 +2017,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2305,7 +2305,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2338,7 +2338,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2452,9 +2452,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2538,7 +2538,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2547,7 +2547,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2707,7 +2707,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2731,23 +2731,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2787,7 +2787,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2837,7 +2837,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2848,7 +2848,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2953,7 +2953,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3241,6 +3241,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3283,7 +3284,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3292,10 +3293,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3363,15 +3364,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3553,7 +3554,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3573,6 +3574,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3621,7 +3623,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3670,7 +3672,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3887,7 +3889,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3907,6 +3909,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3946,7 +3949,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4029,7 +4032,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -62,7 +62,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -176,16 +176,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -202,7 +202,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -225,7 +225,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -245,7 +245,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -268,7 +268,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -332,7 +332,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -387,7 +387,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -497,7 +497,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -522,7 +522,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -542,7 +542,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -612,7 +612,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -623,7 +623,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -634,7 +634,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -650,7 +650,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -664,7 +664,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -675,7 +675,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -777,7 +777,7 @@ do
|
|||
;;
|
||||
-au* | -AU*)
|
||||
nauto=$value
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -au is no longer supported and will be ignored
|
||||
echo
|
||||
;;
|
||||
|
|
@ -849,7 +849,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -900,7 +900,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -936,7 +936,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -945,7 +945,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -1000,24 +1000,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1032,7 +1032,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1061,7 +1061,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1095,14 +1095,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1110,7 +1110,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1224,11 +1224,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1293,7 +1293,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1301,7 +1301,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1309,7 +1309,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1626,7 +1626,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1644,7 +1644,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1767,7 +1767,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1809,7 +1809,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1959,7 +1959,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2017,42 +2017,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2305,7 +2305,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2338,7 +2338,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2452,9 +2452,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2538,7 +2538,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2547,7 +2547,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2707,7 +2707,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2731,23 +2731,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2787,7 +2787,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2837,7 +2837,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2848,7 +2848,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2953,7 +2953,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3241,6 +3241,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3283,7 +3284,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3292,10 +3293,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3363,15 +3364,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3553,7 +3554,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3573,6 +3574,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3621,7 +3623,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3670,7 +3672,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3887,7 +3889,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3907,6 +3909,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3946,7 +3949,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4029,7 +4032,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -62,7 +62,7 @@
|
|||
# =1, element storage out-of-core #
|
||||
# -dll run marc using shared library libmarc.so and exe_marc #
|
||||
# =1, used #
|
||||
# =2, do not free streaming input memory #
|
||||
# =2, do not free streaming input memory #
|
||||
# =3, run with marc input deck #
|
||||
# -trk run marc for post-tracking #
|
||||
# -gpuid run marc using GPGPU capability #
|
||||
|
|
@ -176,16 +176,16 @@ fi
|
|||
# MARC_MODE i8
|
||||
# it can also be set by the environmental variable MARC_INTEGER_SIZE
|
||||
# and by the command line option "-mo"
|
||||
#
|
||||
#
|
||||
mode=
|
||||
modeerror=
|
||||
modeoption=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $DIRSCRIPT/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
echo
|
||||
line=
|
||||
fi
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $2}}' $DIRSCRIPT/run_marc_defaults`
|
||||
|
|
@ -202,7 +202,7 @@ fi
|
|||
if test -f $HOME/run_marc_defaults; then
|
||||
line=`$AWK '{if ($1 == "MARC_MODE") {print $1}}' $HOME/run_marc_defaults`
|
||||
if test "$line" = "MARC_MODE"; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option MARC_MODE is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
line=
|
||||
|
|
@ -225,7 +225,7 @@ if test -z "$mode" ; then
|
|||
mode=i8
|
||||
fi
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for MARC_INTEGER_SIZE variable; only i8 is supported."
|
||||
modeoption=error
|
||||
echo $modeerror
|
||||
|
|
@ -245,7 +245,7 @@ for arg in $* ; do
|
|||
if $setmode ; then
|
||||
mode=$arg
|
||||
case $mode in
|
||||
i4)
|
||||
i4)
|
||||
modeerror="bad value for mode option; only i8 is supported."
|
||||
modeoption=error
|
||||
echo
|
||||
|
|
@ -268,7 +268,7 @@ for arg in $* ; do
|
|||
setmode=false
|
||||
fi
|
||||
if [ ${arg}X = -moX -o ${arg}X = -MOX ] ; then
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -mo is deprecated, as of Marc 2015, only the integer*8 version is available
|
||||
echo
|
||||
setmode=true
|
||||
|
|
@ -332,7 +332,7 @@ case "`echo '\c'`" in
|
|||
;;
|
||||
esac
|
||||
|
||||
#
|
||||
#
|
||||
# Variables for the MARC environment
|
||||
#
|
||||
|
||||
|
|
@ -387,7 +387,7 @@ LD_LIBRARYN32_PATH=$MARC_LIB:$LD_LIBRARYN32_PATH
|
|||
export LD_LIBRARY_PATH
|
||||
export LD_LIBRARY64_PATH
|
||||
export LD_LIBRARYN32_PATH
|
||||
|
||||
|
||||
atexit() {
|
||||
kill -15 $$
|
||||
#
|
||||
|
|
@ -497,7 +497,7 @@ MDSRCLIB=$MARC_LIB/mdsrc.a
|
|||
# or in the user's home directory
|
||||
# format:
|
||||
# MARC_MPI <mpiversion>
|
||||
#
|
||||
#
|
||||
value=
|
||||
file=
|
||||
if test -f $DIRSCRIPT/run_marc_defaults; then
|
||||
|
|
@ -522,7 +522,7 @@ if test -n "$value"; then
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
|
|
@ -542,7 +542,7 @@ if test -n "$value"; then
|
|||
fi
|
||||
fi
|
||||
fi
|
||||
#
|
||||
#
|
||||
#
|
||||
# allow scratch directory to be specified with environmental variable
|
||||
# MARCSCRATCH
|
||||
|
|
@ -612,7 +612,7 @@ do
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-r* | -R*)
|
||||
rid=`$BASENAME $value .t08`
|
||||
|
|
@ -623,7 +623,7 @@ do
|
|||
*)
|
||||
DIRRID=`pwd`/$DIRRID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-si* | -SI*)
|
||||
sid=$value
|
||||
|
|
@ -634,7 +634,7 @@ do
|
|||
*)
|
||||
DIRSID=`pwd`/$DIRSID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-pi* | -PI*)
|
||||
if test -f $value.t19
|
||||
|
|
@ -650,7 +650,7 @@ do
|
|||
*)
|
||||
DIRPID=`pwd`/$DIRPID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-bdf | -BDF)
|
||||
makebdf=1
|
||||
|
|
@ -664,7 +664,7 @@ do
|
|||
*)
|
||||
DIRDID=`pwd`/$DIRDID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-vf | -VF)
|
||||
vid=`$BASENAME $value .vfs`
|
||||
|
|
@ -675,7 +675,7 @@ do
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-u* | -U*)
|
||||
user=$value
|
||||
|
|
@ -777,7 +777,7 @@ do
|
|||
;;
|
||||
-au* | -AU*)
|
||||
nauto=$value
|
||||
echo
|
||||
echo
|
||||
echo warning: the option -au is no longer supported and will be ignored
|
||||
echo
|
||||
;;
|
||||
|
|
@ -849,7 +849,7 @@ do
|
|||
*)
|
||||
DIRSCR=`pwd`/$DIRSCR
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
-ho* | -HO*)
|
||||
host=$value
|
||||
|
|
@ -900,7 +900,7 @@ fi
|
|||
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -936,7 +936,7 @@ fi
|
|||
ntprint=$nt
|
||||
nteprint=$nte
|
||||
# copy from -nprocd[s]
|
||||
if test $nprocdddm -gt 1
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
nteprint=$nprocdddm
|
||||
fi
|
||||
|
|
@ -945,7 +945,7 @@ if test $nte -ne 0
|
|||
then
|
||||
nteprint=$nte
|
||||
fi
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
# check for minimum 1 threads per processes for DDM
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
if test $nteprint -lt $nprocdddm
|
||||
|
|
@ -1000,24 +1000,24 @@ export OMP_STACKSIZE=7M
|
|||
# deprecate -nthread option at arugment of marc
|
||||
nt=0
|
||||
# Reset nprocdddmm, nsolver and threads if not given.
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdarg=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddmprint=
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nprocdddm -eq 0
|
||||
then
|
||||
nprocdddm=
|
||||
fi
|
||||
fi
|
||||
|
||||
nsolverprint=$nsolver
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
if test $nsolver -eq 0
|
||||
then
|
||||
nsolverprint=
|
||||
fi
|
||||
fi
|
||||
# end of threads setting.
|
||||
gpuoption=
|
||||
if test "$gpuids" = "" ; then
|
||||
|
|
@ -1032,7 +1032,7 @@ else
|
|||
MARCCUDALIBS=$MARCCUDALIBS2
|
||||
export LD_LIBRARY_PATH=$CUDALIB2:$LD_LIBRARY_PATH
|
||||
fi
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
# Linux 64 + HPMPI, Below code is taken from include_linux64
|
||||
if test $MPITYPE = hpmpi -a "$ARCHITECTURE" = "linux_amd64"
|
||||
then
|
||||
export MPIHPSPECIAL="$MPIHPSPECIAL -e LD_LIBRARY_PATH=$LD_LIBRARY_PATH"
|
||||
|
|
@ -1061,7 +1061,7 @@ if test "$dllrun" -gt 0; then
|
|||
fi
|
||||
|
||||
if test "$progdll"; then
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
/bin/cp ${progdll}_$marcdll $DIRJOB/$marcdll
|
||||
rmdll=yes
|
||||
pathdll=yes
|
||||
progdll=${progdll}_$marcdll
|
||||
|
|
@ -1095,14 +1095,14 @@ while test forever; do
|
|||
if test $nprocdddm -gt 1 -a $icreated -eq 0; then
|
||||
if test ! -f $DIRJID/1$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/1$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
else
|
||||
if test ! -f $DIRJID/$jid$dotdat; then
|
||||
if test "$jid" != "" ; then
|
||||
error="$error
|
||||
error="$error
|
||||
input file $DIRJID/$jid$dotdat not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1110,7 +1110,7 @@ fi
|
|||
if test $nprocd -gt 1; then
|
||||
if test "$host" ; then
|
||||
if test ! -f $host; then
|
||||
error="$error
|
||||
error="$error
|
||||
host name file $host not accessible"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1224,11 +1224,11 @@ view factor file $DIRVID/$vid.vfs not accessible"
|
|||
notok=false
|
||||
fi
|
||||
done
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
if test "$MARC_MPITYPE" = "$MPI_DEFAULT"; then
|
||||
notok=false
|
||||
fi
|
||||
if $notok; then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE (valid: $MPI_OTHER)"
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1293,7 +1293,7 @@ defaults file $DIRDID/$did$dotdat not accessible"
|
|||
then
|
||||
if test $ndcoup -gt 3
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for contact decoupling "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1301,7 +1301,7 @@ incorrect option for contact decoupling "
|
|||
then
|
||||
if test $ndytran -gt 1
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for Marc-Dytran Switch "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1309,7 +1309,7 @@ incorrect option for Marc-Dytran Switch "
|
|||
then
|
||||
if test ! -x $MARC_BIN/$exefile
|
||||
then
|
||||
error="$error
|
||||
error="$error
|
||||
incorrect option for -mpi option: $MARC_MPITYPE "
|
||||
fi
|
||||
fi
|
||||
|
|
@ -1626,7 +1626,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRJID=`pwd`/$DIRJID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
fi
|
||||
$ECHO "User subroutine name ($user)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -1644,7 +1644,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
user=`pwd`/$user
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
usernoext=$user
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .f`
|
||||
usernoext=`dirname $usernoext`/`$BASENAME $usernoext .F`
|
||||
|
|
@ -1767,7 +1767,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
*)
|
||||
DIRVID=`pwd`/$DIRVID
|
||||
;;
|
||||
esac
|
||||
esac
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
|
@ -1809,7 +1809,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
fi
|
||||
if test $nsolver -gt 0
|
||||
then
|
||||
if test $nsolver -gt $nprocd
|
||||
if test $nsolver -gt $nprocd
|
||||
then
|
||||
nprocd=$nsolver
|
||||
fi
|
||||
|
|
@ -1959,7 +1959,7 @@ Program name ($prog)? $ECHOTXT"
|
|||
then
|
||||
qid=$value
|
||||
fi
|
||||
case $qid in
|
||||
case $qid in
|
||||
s* | S* | l* | L* | v* | V* )
|
||||
$ECHO "Queue priority ($priority)? $ECHOTXT"
|
||||
read value
|
||||
|
|
@ -2017,42 +2017,42 @@ esac
|
|||
|
||||
done
|
||||
#
|
||||
if test $nt -eq 0
|
||||
then
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntarg=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
ntprint=
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nt -eq 0
|
||||
then
|
||||
nt=
|
||||
fi
|
||||
|
||||
if test $nte -eq 0
|
||||
then
|
||||
if test $nte -eq 0
|
||||
then
|
||||
ntearg=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nteprint=
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nte -eq 0
|
||||
then
|
||||
nte=
|
||||
fi
|
||||
|
||||
if test $nts -eq 0
|
||||
then
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsarg=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
ntsprint=
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
fi
|
||||
if test $nts -eq 0
|
||||
then
|
||||
nts=
|
||||
fi
|
||||
#
|
||||
|
|
@ -2305,7 +2305,7 @@ fi
|
|||
execpath=$usernoext.marc
|
||||
usersub=1
|
||||
fi
|
||||
export execpath
|
||||
export execpath
|
||||
execname=`$BASENAME $execpath`
|
||||
|
||||
if test "$host"
|
||||
|
|
@ -2338,7 +2338,7 @@ fi
|
|||
exit 1
|
||||
fi
|
||||
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# check for Myrinet that the number of processes per host is
|
||||
# less than number of available user ports, 5
|
||||
# .gmpi directory must exist in user's home directory
|
||||
# and must have write permission from remote hosts
|
||||
|
|
@ -2452,9 +2452,9 @@ fi
|
|||
then
|
||||
# Intel MPI
|
||||
if test -f $jid.mfile
|
||||
then
|
||||
then
|
||||
/bin/rm $jid.mfile 2> /dev/null
|
||||
fi
|
||||
fi
|
||||
/bin/cp $host $jid.host
|
||||
grep -v '^#' $host | $AWK '{host=$1;num=$2;for (i=1;i<=num;i++) print host}' > $jid.mfile
|
||||
# end Intel MPI for DMP
|
||||
|
|
@ -2538,7 +2538,7 @@ fi
|
|||
else
|
||||
host=$jid.host
|
||||
host_filt=$host
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
if test $MACHINENAME = "LINUX" -a $MPITYPE = "intelmpi"
|
||||
then
|
||||
host_filt=$jid.mfile
|
||||
fi
|
||||
|
|
@ -2547,7 +2547,7 @@ fi
|
|||
# or distributed and set the variable "dirstatus" accordingly.
|
||||
# only perform the check if user subroutine is used
|
||||
# or a user subroutine executable is used
|
||||
|
||||
|
||||
numfield=1
|
||||
if test $MPITYPE = hpmpi -o $MACHINENAME = HP -a $MPITYPE = hardware
|
||||
then
|
||||
|
|
@ -2707,7 +2707,7 @@ fi
|
|||
fi
|
||||
# modify new host file if NFS mounted heterogeneous machine
|
||||
doit=
|
||||
if test $program = $prog.marc
|
||||
if test $program = $prog.marc
|
||||
then
|
||||
doit=yes
|
||||
fi
|
||||
|
|
@ -2731,23 +2731,23 @@ if ($1 ~ hst) {if ( fnr == 1 ) printf("%s\n",$0); else \
|
|||
printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
||||
/bin/mv $jid.host{$$} $jid.host
|
||||
host=$jid.host
|
||||
fi
|
||||
fi
|
||||
fi
|
||||
done
|
||||
done
|
||||
fi
|
||||
fi # if test $program = $prog.marc -o $user -o $obj
|
||||
|
||||
|
||||
else # if test $host
|
||||
# assume shared memory machine if no hostfile given and
|
||||
# MPITYPE is set to mpich or Myrinet
|
||||
# check for Myrinet that the total number of processes is
|
||||
# check for Myrinet that the total number of processes is
|
||||
# less than number of available user ports, 5
|
||||
if test $MPITYPE = "mpich" -o $MPITYPE = "scali"
|
||||
then
|
||||
numproc=`echo $nprocd | $AWK '{sum=$1-1}; {print sum}'`
|
||||
echo `hostname` $numproc $execpath > $jid.host
|
||||
host=$jid.host
|
||||
elif test $MPITYPE = "myrinet"
|
||||
elif test $MPITYPE = "myrinet"
|
||||
then
|
||||
if test $nprocd -gt 5
|
||||
then
|
||||
|
|
@ -2787,7 +2787,7 @@ printf("%s %s %s_%s\n",$1,$2,$3,$1) } else print}' $jid.host > $jid.host{$$}
|
|||
fi # if test $host
|
||||
|
||||
fi # if test $nprocd -gt 1
|
||||
|
||||
|
||||
fi # if test $program = $exefile -o $program = $prog.marc
|
||||
|
||||
##############################################################################
|
||||
|
|
@ -2837,7 +2837,7 @@ else
|
|||
nsolverarg="$nsolverarg $nsolver"
|
||||
fi
|
||||
if test $nprocdddm -lt 2 -a $nsolver -eq 0
|
||||
then
|
||||
then
|
||||
nprocd=0
|
||||
fi
|
||||
if test $nprocd -gt 0
|
||||
|
|
@ -2848,7 +2848,7 @@ then
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -2953,7 +2953,7 @@ $ntearg $nte $ntsarg $nts $gpuoption -dirjob $DIRJOB "
|
|||
then
|
||||
echo " "
|
||||
echo "error: parallel job attempted on non-parallel version,"
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " or, if parallel version is installed, the include "
|
||||
echo " file is probably corrupted"
|
||||
echo " "
|
||||
if test "$deletelog" = no
|
||||
|
|
@ -3241,6 +3241,7 @@ else
|
|||
fi
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3283,7 +3284,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
fi
|
||||
else
|
||||
if test $cpdll = yes; then
|
||||
|
|
@ -3292,10 +3293,10 @@ else
|
|||
fi
|
||||
if test $rmdll = yes
|
||||
then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
||||
if test $nprocdddm -gt 1
|
||||
then
|
||||
numdom=$nprocdddm
|
||||
|
|
@ -3363,15 +3364,15 @@ else
|
|||
#
|
||||
QUENAME=qsub
|
||||
SUBMCMD="-q $qid -o /dev/null -e $jid.batch_err_log -x -r $jid"
|
||||
if test "$priority"
|
||||
if test "$priority"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -p $priority"
|
||||
fi
|
||||
if test "$att"
|
||||
if test "$att"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -a $att"
|
||||
fi
|
||||
if test "$cpu"
|
||||
if test "$cpu"
|
||||
then
|
||||
SUBMCMD=$SUBMCMD" -lt $cpu"
|
||||
fi
|
||||
|
|
@ -3553,7 +3554,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3573,6 +3574,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
|
||||
#
|
||||
# run marc
|
||||
|
|
@ -3621,7 +3623,7 @@ fi
|
|||
if test $dllrun -eq 0; then
|
||||
if test $prgsav = no
|
||||
then
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
/bin/rm -f $bd$program 2>/dev/null
|
||||
# for network run, remove executable on remote machines
|
||||
# and executables with modified name
|
||||
if test $nprocd -gt 1
|
||||
|
|
@ -3670,7 +3672,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
if test $nprocdddm -gt 1
|
||||
|
|
@ -3887,7 +3889,7 @@ then
|
|||
then
|
||||
counter=$((counter+1))
|
||||
if test ${dirstatus[$counter]} = "local" -a ${compstatus[$counter]} = "yes"
|
||||
then
|
||||
then
|
||||
DIR1=$DIRJOB
|
||||
line=`grep -v '^#' $userhost | grep "^$ibase "`
|
||||
workdir=`echo $line | $AWK '{print $3}'`
|
||||
|
|
@ -3907,6 +3909,7 @@ else # if test $link
|
|||
fi # if test $link
|
||||
/bin/rm $userobj 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.mod 2>/dev/null
|
||||
/bin/rm $DIRJOB/*.smod 2>/dev/null
|
||||
# done if no job id given
|
||||
if test -z "$jid"
|
||||
then
|
||||
|
|
@ -3946,7 +3949,7 @@ if test $ddm_arc -gt 0; then
|
|||
RUN_JOB="$MESHERDIR/sf_exeddm $RUN_JOB -ddm $ddm_arc "
|
||||
fi
|
||||
|
||||
$RUN_JOB
|
||||
$RUN_JOB
|
||||
|
||||
if test $nprocd -gt 1
|
||||
then
|
||||
|
|
@ -4029,7 +4032,7 @@ else
|
|||
/bin/cp $DIRJOB/$marcdll $DIRJOB/${filename}_$marcdll 2>/dev/null
|
||||
fi
|
||||
if test $rmdll = yes;then
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
/bin/rm -f $DIRJOB/$marcdll 2>/dev/null
|
||||
fi
|
||||
fi
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,65 @@
|
|||
#!/usr/bin/env python3
|
||||
|
||||
import os
|
||||
import glob
|
||||
import argparse
|
||||
from pathlib import Path
|
||||
|
||||
import damask
|
||||
|
||||
marc_version = float(damask.environment.options['MARC_VERSION'])
|
||||
msc_root = Path(damask.environment.options['MSC_ROOT'])
|
||||
damask_root = damask.environment.root_dir
|
||||
|
||||
parser = argparse.ArgumentParser(
|
||||
description='Apply DAMASK modification to MSC.Marc/Mentat',
|
||||
epilog = f'MSC_ROOT={msc_root} and MARC_VERSION={marc_version} (from {damask_root}/env/CONFIG)')
|
||||
parser.add_argument('--editor', dest='editor', metavar='string', default='vi',
|
||||
help='Name of the editor for MSC.Mentat (executable)')
|
||||
|
||||
|
||||
def copy_and_replace(in_file,dst):
|
||||
with open(in_file) as f:
|
||||
content = f.read()
|
||||
content = content.replace('%INSTALLDIR%',str(damask_root/'bin'))
|
||||
content = content.replace('%VERSION%',str(marc_version).replace('.0',''))
|
||||
content = content.replace('%EDITOR%', parser.parse_args().editor)
|
||||
with open(dst/Path(in_file).name,'w') as f:
|
||||
f.write(content)
|
||||
|
||||
|
||||
print('adapting Marc tools...\n')
|
||||
|
||||
src = damask_root/f'installation/mods_MarcMentat/{marc_version}/Marc_tools'
|
||||
dst = msc_root/f'marc{marc_version}/tools'
|
||||
for in_file in glob.glob(str(src/'*damask*')) + [str(src/'include_linux64')]:
|
||||
copy_and_replace(in_file,dst)
|
||||
|
||||
|
||||
print('adapting Mentat scripts and menus...\n')
|
||||
|
||||
src = damask_root/f'installation/mods_MarcMentat/{marc_version}/Mentat_bin'
|
||||
dst = msc_root/f'mentat{marc_version}/bin'
|
||||
for in_file in glob.glob(str(src/'*[!.original]')):
|
||||
copy_and_replace(in_file,dst)
|
||||
|
||||
src = damask_root/f'installation/mods_MarcMentat/{marc_version}/Mentat_menus'
|
||||
dst = msc_root/f'mentat{marc_version}/menus'
|
||||
for in_file in glob.glob(str(src/'job_run.ms')):
|
||||
copy_and_replace(in_file,dst)
|
||||
|
||||
|
||||
print('compiling Mentat menu binaries...')
|
||||
|
||||
executable = str(msc_root/f'mentat{marc_version}/bin/mentat')
|
||||
menu_file = str(msc_root/f'mentat{marc_version}/menus/linux64/main.msb')
|
||||
os.system(f'xvfb-run {executable} -compile {menu_file}')
|
||||
|
||||
|
||||
print('setting file access rights...\n')
|
||||
|
||||
for pattern in [msc_root/f'marc{marc_version}/tools/*damask*',
|
||||
msc_root/f'mentat{marc_version}/bin/submit?',
|
||||
msc_root/f'mentat{marc_version}/bin/kill?']:
|
||||
for f in glob.glob(str(pattern)):
|
||||
os.chmod(f,0o755)
|
||||
|
|
@ -1,144 +0,0 @@
|
|||
#!/usr/bin/env bash
|
||||
|
||||
SCRIPTLOCATION="$( cd "$( dirname "$0" )" && pwd )"
|
||||
DAMASK_ROOT=$SCRIPTLOCATION/../../
|
||||
|
||||
if [ "x$MSC_ROOT" != "x" ]; then
|
||||
DEFAULT_DIR=$MSC_ROOT
|
||||
fi
|
||||
if [ "x$MARC_VERSION" != "x" ]; then
|
||||
DEFAULT_VERSION=$MARC_VERSION
|
||||
fi
|
||||
if [ "x$DAMASK_BIN" != "x" ]; then
|
||||
BIN_DIR=$DAMASK_ROOT/bin
|
||||
fi
|
||||
|
||||
while [ ! -d "$SCRIPTLOCATION/$VERSION" ] || [ -z "$VERSION" ]
|
||||
do
|
||||
echo "Input version of MARC/MENTAT installation: [${DEFAULT_VERSION}]"
|
||||
read VERSION
|
||||
if [ -z "$VERSION" ]; then
|
||||
VERSION=${DEFAULT_VERSION}
|
||||
fi
|
||||
[[ -d "$SCRIPTLOCATION/$VERSION" ]] || echo -e "$VERSION not supported..!\n"
|
||||
done
|
||||
echo "MSC version: $VERSION"
|
||||
|
||||
while [ ! -d "$INSTALLDIR" ] || [ -z "$INSTALLDIR" ]
|
||||
do
|
||||
echo "Input path of MARC/MENTAT installation: [${DEFAULT_DIR}]"
|
||||
read INSTALLDIR
|
||||
if [ -z "$INSTALLDIR" ]; then
|
||||
INSTALLDIR=${DEFAULT_DIR}
|
||||
fi
|
||||
[[ -d "$INSTALLDIR" ]] || echo -e "$INSTALLDIR not found..!\n"
|
||||
done
|
||||
|
||||
INSTALLDIR=${INSTALLDIR%/} # remove trailing slash
|
||||
echo "MSC installation path: $INSTALLDIR"
|
||||
|
||||
DEFAULT_EDITOR='vi'
|
||||
EDITOR=''
|
||||
while [ -z "$EDITOR" ]
|
||||
do
|
||||
echo "Input command to invoke your preferred editor: [${DEFAULT_EDITOR}]"
|
||||
read EDITOR
|
||||
if [ -z "$EDITOR" ]; then
|
||||
EDITOR=${DEFAULT_EDITOR}
|
||||
fi
|
||||
done
|
||||
echo "Editor: $EDITOR"
|
||||
|
||||
# tools
|
||||
echo ''
|
||||
echo 'adapting Marc tools...'
|
||||
theDIR=$INSTALLDIR/marc$VERSION/tools
|
||||
for filename in 'comp_damask_mp' \
|
||||
'comp_damask_lmp' \
|
||||
'comp_damask_hmp' \
|
||||
'run_damask_mp' \
|
||||
'run_damask_lmp' \
|
||||
'run_damask_hmp' \
|
||||
'include_linux64'; do
|
||||
cp $SCRIPTLOCATION/$VERSION/Marc_tools/$filename $theDIR
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
|
||||
echo $filename
|
||||
done
|
||||
|
||||
# Mentat scripts
|
||||
echo ''
|
||||
echo 'adapting Mentat scripts...'
|
||||
theDIR=$INSTALLDIR/mentat$VERSION/bin
|
||||
for filename in 'edit_window' \
|
||||
'submit4' \
|
||||
'submit5' \
|
||||
'submit6' \
|
||||
'kill4' \
|
||||
'kill5' \
|
||||
'kill6'; do
|
||||
cp $SCRIPTLOCATION/$VERSION/Mentat_bin/$filename $theDIR
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%EDITOR%:${EDITOR}:g"
|
||||
echo $filename
|
||||
done
|
||||
|
||||
# Mentat scripts
|
||||
echo -e '\nadapting Mentat menus...'
|
||||
theDIR=$INSTALLDIR/mentat$VERSION/menus
|
||||
for filename in 'job_run.ms'; do
|
||||
cp $SCRIPTLOCATION/$VERSION/Mentat_menus/$filename $theDIR
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%INSTALLDIR%:${INSTALLDIR}:g"
|
||||
echo $theDIR/$filename | xargs perl -pi -e "s:%VERSION%:${VERSION}:g"
|
||||
echo $filename
|
||||
done
|
||||
|
||||
# compile menus
|
||||
echo ''
|
||||
echo 'compiling Mentat menu binaries...'
|
||||
$(which xvfb-run 2>/dev/null) $INSTALLDIR/mentat$VERSION/bin/mentat -compile $INSTALLDIR/mentat$VERSION/menus/linux64/main.msb
|
||||
[[ $? != 0 ]] && echo '...failed. Try installing xvfb-run on your system.'
|
||||
|
||||
# setting access rights
|
||||
echo ''
|
||||
echo 'setting file access rights...'
|
||||
for filename in marc$VERSION/tools/run_damask* \
|
||||
marc$VERSION/tools/comp_damask* \
|
||||
mentat$VERSION/bin/submit{4..6} \
|
||||
mentat$VERSION/bin/kill{4..6} ; do
|
||||
chmod 755 $INSTALLDIR/${filename}
|
||||
done
|
||||
|
||||
#creating symlinks for run_damask_scripts
|
||||
|
||||
if [ -d "$BIN_DIR" ]; then
|
||||
echo ''
|
||||
echo "Do you want to create symlinks for run_damask scripts in ${BIN_DIR} [YES/no] ?"
|
||||
read YESNO
|
||||
if [ -z "$YESNO" ]; then
|
||||
YESNO=yes
|
||||
fi
|
||||
case $YESNO in
|
||||
y* | Y* )
|
||||
echo''
|
||||
echo 'creating symlinks ...'
|
||||
echo''
|
||||
theDIR=$INSTALLDIR/marc$VERSION/tools
|
||||
for filename in 'run_damask_mp' \
|
||||
'run_damask_lmp' \
|
||||
'run_damask_hmp'; do
|
||||
echo ${filename:4}$VERSION
|
||||
[ -f $BIN_DIR/${filename:4}$VERSION ] && rm $BIN_DIR/${filename:4}$VERSION
|
||||
ln -s $theDIR/$filename $BIN_DIR/${filename:4}$VERSION
|
||||
done
|
||||
;;
|
||||
esac
|
||||
fi
|
||||
|
||||
# precompiling user subroutine
|
||||
echo ''
|
||||
echo 'precompiling $VERSION HYPELA2 user subroutine...'
|
||||
echo 'not yet implemented..!'
|
||||
|
||||
echo -e '\ndone.'
|
||||
|
|
@ -11,7 +11,7 @@ The Intel Fortran compiler needs to be installed.
|
|||
|
||||
1) Install Marc, Mentat and Documentation as usual
|
||||
Run the test example including subroutines to confirm that the installation of both Marc/Mentat and the Intel Fortran Compiler is ok!
|
||||
2) Run the apply_DAMASK_modifications.sh script from this directory.
|
||||
2) Run the apply_DAMASK_modifications.py script from this directory.
|
||||
|
||||
|
||||
APPENDIX:
|
||||
|
|
|
|||
|
|
@ -5,9 +5,11 @@ import re as _re
|
|||
name = 'damask'
|
||||
with open(_Path(__file__).parent/_Path('VERSION')) as _f:
|
||||
version = _re.sub(r'^v','',_f.readline().strip())
|
||||
__version__ = version
|
||||
|
||||
# make classes directly accessible as damask.Class
|
||||
from ._environment import Environment # noqa
|
||||
from ._environment import Environment as _ # noqa
|
||||
environment = _()
|
||||
from ._table import Table # noqa
|
||||
from ._vtk import VTK # noqa
|
||||
from ._colormap import Colormap # noqa
|
||||
|
|
@ -19,6 +21,7 @@ from ._geom import Geom # noqa
|
|||
from . import solver # noqa
|
||||
|
||||
# deprecated
|
||||
Environment = _
|
||||
from ._asciitable import ASCIItable # noqa
|
||||
from ._test import Test # noqa
|
||||
from .config import Material # noqa
|
||||
|
|
|
|||
|
|
@ -1,8 +1,11 @@
|
|||
import os
|
||||
import json
|
||||
import functools
|
||||
|
||||
import numpy as np
|
||||
import matplotlib as mpl
|
||||
if os.name == 'posix' and 'DISPLAY' not in os.environ:
|
||||
mpl.use('Agg')
|
||||
import matplotlib.pyplot as plt
|
||||
from matplotlib import cm
|
||||
|
||||
|
|
|
|||
|
|
@ -3,7 +3,6 @@ from pathlib import Path
|
|||
|
||||
class Environment:
|
||||
|
||||
# ToDo: Probably, we don't need a class (just a module with a few functions)
|
||||
def __init__(self):
|
||||
"""Do Nothing."""
|
||||
pass
|
||||
|
|
|
|||
|
|
@ -6,9 +6,9 @@ from functools import partial
|
|||
import numpy as np
|
||||
from scipy import ndimage,spatial
|
||||
|
||||
import damask
|
||||
from . import VTK
|
||||
from . import util
|
||||
from . import Environment
|
||||
from . import grid_filters
|
||||
|
||||
|
||||
|
|
@ -362,7 +362,7 @@ class Geom:
|
|||
seeds_p = seeds
|
||||
coords = grid_filters.cell_coord0(grid,size).reshape(-1,3)
|
||||
|
||||
pool = multiprocessing.Pool(processes = int(Environment().options['DAMASK_NUM_THREADS']))
|
||||
pool = multiprocessing.Pool(processes = int(damask.environment.options['DAMASK_NUM_THREADS']))
|
||||
result = pool.map_async(partial(Geom._find_closest_seed,seeds_p,weights_p), [coord for coord in coords])
|
||||
pool.close()
|
||||
pool.join()
|
||||
|
|
|
|||
|
|
@ -1,11 +1,9 @@
|
|||
import numpy as np
|
||||
|
||||
from . import Rotation
|
||||
|
||||
|
||||
class Symmetry:
|
||||
"""
|
||||
Symmetry operations for lattice systems.
|
||||
Symmetry-related operations for crystal systems.
|
||||
|
||||
References
|
||||
----------
|
||||
|
|
@ -13,34 +11,34 @@ class Symmetry:
|
|||
|
||||
"""
|
||||
|
||||
lattices = [None,'orthorhombic','tetragonal','hexagonal','cubic',]
|
||||
crystal_systems = [None,'orthorhombic','tetragonal','hexagonal','cubic']
|
||||
|
||||
def __init__(self, symmetry = None):
|
||||
def __init__(self, system = None):
|
||||
"""
|
||||
Symmetry Definition.
|
||||
|
||||
Parameters
|
||||
----------
|
||||
symmetry : str, optional
|
||||
label of the crystal system
|
||||
system : {None,'orthorhombic','tetragonal','hexagonal','cubic'}, optional
|
||||
Name of the crystal system. Defaults to 'None'.
|
||||
|
||||
"""
|
||||
if symmetry is not None and symmetry.lower() not in Symmetry.lattices:
|
||||
raise KeyError(f'Symmetry/crystal system "{symmetry}" is unknown')
|
||||
if system is not None and system.lower() not in self.crystal_systems:
|
||||
raise KeyError(f'Crystal system "{system}" is unknown')
|
||||
|
||||
self.lattice = symmetry.lower() if isinstance(symmetry,str) else symmetry
|
||||
self.system = system.lower() if isinstance(system,str) else system
|
||||
|
||||
|
||||
def __copy__(self):
|
||||
"""Copy."""
|
||||
return self.__class__(self.lattice)
|
||||
return self.__class__(self.system)
|
||||
|
||||
copy = __copy__
|
||||
|
||||
|
||||
def __repr__(self):
|
||||
"""Readable string."""
|
||||
return f'{self.lattice}'
|
||||
return f'{self.system}'
|
||||
|
||||
|
||||
def __eq__(self, other):
|
||||
|
|
@ -53,7 +51,7 @@ class Symmetry:
|
|||
Symmetry to check for equality.
|
||||
|
||||
"""
|
||||
return self.lattice == other.lattice
|
||||
return self.system == other.system
|
||||
|
||||
def __neq__(self, other):
|
||||
"""
|
||||
|
|
@ -77,14 +75,16 @@ class Symmetry:
|
|||
Symmetry to check for for order.
|
||||
|
||||
"""
|
||||
myOrder = Symmetry.lattices.index(self.lattice)
|
||||
otherOrder = Symmetry.lattices.index(other.lattice)
|
||||
myOrder = self.crystal_systems.index(self.system)
|
||||
otherOrder = self.crystal_systems.index(other.system)
|
||||
return (myOrder > otherOrder) - (myOrder < otherOrder)
|
||||
|
||||
def symmetryOperations(self,members=[]):
|
||||
"""List (or single element) of symmetry operations as rotations."""
|
||||
if self.lattice == 'cubic':
|
||||
symQuats = [
|
||||
|
||||
@property
|
||||
def symmetry_operations(self):
|
||||
"""Symmetry operations as quaternions."""
|
||||
if self.system == 'cubic':
|
||||
sym_quats = [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
|
|
@ -110,8 +110,8 @@ class Symmetry:
|
|||
[-0.5*np.sqrt(2), 0.5*np.sqrt(2), 0.0, 0.0 ],
|
||||
[-0.5*np.sqrt(2),-0.5*np.sqrt(2), 0.0, 0.0 ],
|
||||
]
|
||||
elif self.lattice == 'hexagonal':
|
||||
symQuats = [
|
||||
elif self.system == 'hexagonal':
|
||||
sym_quats = [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[-0.5*np.sqrt(3), 0.0, 0.0, -0.5 ],
|
||||
[ 0.5, 0.0, 0.0, 0.5*np.sqrt(3) ],
|
||||
|
|
@ -125,8 +125,8 @@ class Symmetry:
|
|||
[ 0.0, -0.5, -0.5*np.sqrt(3), 0.0 ],
|
||||
[ 0.0, 0.5*np.sqrt(3), 0.5, 0.0 ],
|
||||
]
|
||||
elif self.lattice == 'tetragonal':
|
||||
symQuats = [
|
||||
elif self.system == 'tetragonal':
|
||||
sym_quats = [
|
||||
[ 1.0, 0.0, 0.0, 0.0 ],
|
||||
[ 0.0, 1.0, 0.0, 0.0 ],
|
||||
[ 0.0, 0.0, 1.0, 0.0 ],
|
||||
|
|
@ -136,64 +136,54 @@ class Symmetry:
|
|||
[ 0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
[-0.5*np.sqrt(2), 0.0, 0.0, 0.5*np.sqrt(2) ],
|
||||
]
|
||||
elif self.lattice == 'orthorhombic':
|
||||
symQuats = [
|
||||
elif self.system == 'orthorhombic':
|
||||
sym_quats = [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
[ 0.0,1.0,0.0,0.0 ],
|
||||
[ 0.0,0.0,1.0,0.0 ],
|
||||
[ 0.0,0.0,0.0,1.0 ],
|
||||
]
|
||||
else:
|
||||
symQuats = [
|
||||
sym_quats = [
|
||||
[ 1.0,0.0,0.0,0.0 ],
|
||||
]
|
||||
|
||||
symOps = list(map(Rotation,
|
||||
np.array(symQuats)[np.atleast_1d(members) if members != [] else range(len(symQuats))]))
|
||||
try:
|
||||
iter(members) # asking for (even empty) list of members?
|
||||
except TypeError:
|
||||
return symOps[0] # no, return rotation object
|
||||
else:
|
||||
return symOps # yes, return list of rotations
|
||||
return np.array(sym_quats)
|
||||
|
||||
|
||||
def inFZ(self,rodrigues):
|
||||
def in_FZ(self,rho):
|
||||
"""
|
||||
Check whether given Rodrigues-Frank vector falls into fundamental zone of own symmetry.
|
||||
Check whether given Rodrigues-Frank vector falls into fundamental zone.
|
||||
|
||||
Fundamental zone in Rodrigues space is point symmetric around origin.
|
||||
"""
|
||||
if (len(rodrigues) != 3):
|
||||
raise ValueError('Input is not a Rodrigues-Frank vector.\n')
|
||||
if(rho.shape[-1] != 3):
|
||||
raise ValueError('Input is not a Rodrigues-Frank vector field.')
|
||||
|
||||
if np.any(rodrigues == np.inf): return False
|
||||
rho_abs = np.abs(rho)
|
||||
|
||||
Rabs = abs(rodrigues)
|
||||
|
||||
if self.lattice == 'cubic':
|
||||
return np.sqrt(2.0)-1.0 >= Rabs[0] \
|
||||
and np.sqrt(2.0)-1.0 >= Rabs[1] \
|
||||
and np.sqrt(2.0)-1.0 >= Rabs[2] \
|
||||
and 1.0 >= Rabs[0] + Rabs[1] + Rabs[2]
|
||||
elif self.lattice == 'hexagonal':
|
||||
return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2] \
|
||||
and 2.0 >= np.sqrt(3)*Rabs[0] + Rabs[1] \
|
||||
and 2.0 >= np.sqrt(3)*Rabs[1] + Rabs[0] \
|
||||
and 2.0 >= np.sqrt(3) + Rabs[2]
|
||||
elif self.lattice == 'tetragonal':
|
||||
return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] \
|
||||
and np.sqrt(2.0) >= Rabs[0] + Rabs[1] \
|
||||
and np.sqrt(2.0) >= Rabs[2] + 1.0
|
||||
elif self.lattice == 'orthorhombic':
|
||||
return 1.0 >= Rabs[0] and 1.0 >= Rabs[1] and 1.0 >= Rabs[2]
|
||||
else:
|
||||
return True
|
||||
with np.errstate(invalid='ignore'):
|
||||
# using '*'/prod for 'and'
|
||||
if self.system == 'cubic':
|
||||
return np.where(np.prod(np.sqrt(2)-1. >= rho_abs,axis=-1) * \
|
||||
(1. >= np.sum(rho_abs,axis=-1)),True,False)
|
||||
elif self.system == 'hexagonal':
|
||||
return np.where(np.prod(1. >= rho_abs,axis=-1) * \
|
||||
(2. >= np.sqrt(3)*rho_abs[...,0] + rho_abs[...,1]) * \
|
||||
(2. >= np.sqrt(3)*rho_abs[...,1] + rho_abs[...,0]) * \
|
||||
(2. >= np.sqrt(3) + rho_abs[...,2]),True,False)
|
||||
elif self.system == 'tetragonal':
|
||||
return np.where(np.prod(1. >= rho_abs[...,:2],axis=-1) * \
|
||||
(np.sqrt(2) >= rho_abs[...,0] + rho_abs[...,1]) * \
|
||||
(np.sqrt(2) >= rho_abs[...,2] + 1.),True,False)
|
||||
elif self.system == 'orthorhombic':
|
||||
return np.where(np.prod(1. >= rho_abs,axis=-1),True,False)
|
||||
else:
|
||||
return np.where(np.all(np.isfinite(rho_abs),axis=-1),True,False)
|
||||
|
||||
|
||||
def inDisorientationSST(self,rodrigues):
|
||||
def in_disorientation_SST(self,rho):
|
||||
"""
|
||||
Check whether given Rodrigues-Frank vector (of misorientation) falls into standard stereographic triangle of own symmetry.
|
||||
Check whether given Rodrigues-Frank vector (of misorientation) falls into standard stereographic triangle.
|
||||
|
||||
References
|
||||
----------
|
||||
|
|
@ -201,27 +191,33 @@ class Symmetry:
|
|||
https://doi.org/10.1107/S0108767391006864
|
||||
|
||||
"""
|
||||
if (len(rodrigues) != 3):
|
||||
raise ValueError('Input is not a Rodrigues-Frank vector.\n')
|
||||
R = rodrigues
|
||||
if(rho.shape[-1] != 3):
|
||||
raise ValueError('Input is not a Rodrigues-Frank vector field.')
|
||||
|
||||
epsilon = 0.0
|
||||
if self.lattice == 'cubic':
|
||||
return R[0] >= R[1]+epsilon and R[1] >= R[2]+epsilon and R[2] >= epsilon
|
||||
elif self.lattice == 'hexagonal':
|
||||
return R[0] >= np.sqrt(3)*(R[1]-epsilon) and R[1] >= epsilon and R[2] >= epsilon
|
||||
elif self.lattice == 'tetragonal':
|
||||
return R[0] >= R[1]-epsilon and R[1] >= epsilon and R[2] >= epsilon
|
||||
elif self.lattice == 'orthorhombic':
|
||||
return R[0] >= epsilon and R[1] >= epsilon and R[2] >= epsilon
|
||||
else:
|
||||
return True
|
||||
with np.errstate(invalid='ignore'):
|
||||
# using '*' for 'and'
|
||||
if self.system == 'cubic':
|
||||
return np.where((rho[...,0] >= rho[...,1]) * \
|
||||
(rho[...,1] >= rho[...,2]) * \
|
||||
(rho[...,2] >= 0),True,False)
|
||||
elif self.system == 'hexagonal':
|
||||
return np.where((rho[...,0] >= rho[...,1]*np.sqrt(3)) * \
|
||||
(rho[...,1] >= 0) * \
|
||||
(rho[...,2] >= 0),True,False)
|
||||
elif self.system == 'tetragonal':
|
||||
return np.where((rho[...,0] >= rho[...,1]) * \
|
||||
(rho[...,1] >= 0) * \
|
||||
(rho[...,2] >= 0),True,False)
|
||||
elif self.system == 'orthorhombic':
|
||||
return np.where((rho[...,0] >= 0) * \
|
||||
(rho[...,1] >= 0) * \
|
||||
(rho[...,2] >= 0),True,False)
|
||||
else:
|
||||
return np.ones_like(rho[...,0],dtype=bool)
|
||||
|
||||
|
||||
def inSST(self,
|
||||
vector,
|
||||
proper = False,
|
||||
color = False):
|
||||
#ToDo: IPF color in separate function
|
||||
def in_SST(self,vector,proper=False,color=False):
|
||||
"""
|
||||
Check whether given vector falls into standard stereographic triangle of own symmetry.
|
||||
|
||||
|
|
@ -244,7 +240,10 @@ class Symmetry:
|
|||
... }
|
||||
|
||||
"""
|
||||
if self.lattice == 'cubic':
|
||||
if(vector.shape[-1] != 3):
|
||||
raise ValueError('Input is not a 3D vector field.')
|
||||
|
||||
if self.system == 'cubic':
|
||||
basis = {'improper':np.array([ [-1. , 0. , 1. ],
|
||||
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
|
||||
[ 0. , np.sqrt(3.) , 0. ] ]),
|
||||
|
|
@ -252,7 +251,7 @@ class Symmetry:
|
|||
[-np.sqrt(2.) , np.sqrt(2.) , 0. ],
|
||||
[ np.sqrt(3.) , 0. , 0. ] ]),
|
||||
}
|
||||
elif self.lattice == 'hexagonal':
|
||||
elif self.system == 'hexagonal':
|
||||
basis = {'improper':np.array([ [ 0. , 0. , 1. ],
|
||||
[ 1. , -np.sqrt(3.) , 0. ],
|
||||
[ 0. , 2. , 0. ] ]),
|
||||
|
|
@ -260,7 +259,7 @@ class Symmetry:
|
|||
[-1. , np.sqrt(3.) , 0. ],
|
||||
[ np.sqrt(3.) , -1. , 0. ] ]),
|
||||
}
|
||||
elif self.lattice == 'tetragonal':
|
||||
elif self.system == 'tetragonal':
|
||||
basis = {'improper':np.array([ [ 0. , 0. , 1. ],
|
||||
[ 1. , -1. , 0. ],
|
||||
[ 0. , np.sqrt(2.) , 0. ] ]),
|
||||
|
|
@ -268,7 +267,7 @@ class Symmetry:
|
|||
[-1. , 1. , 0. ],
|
||||
[ np.sqrt(2.) , 0. , 0. ] ]),
|
||||
}
|
||||
elif self.lattice == 'orthorhombic':
|
||||
elif self.system == 'orthorhombic':
|
||||
basis = {'improper':np.array([ [ 0., 0., 1.],
|
||||
[ 1., 0., 0.],
|
||||
[ 0., 1., 0.] ]),
|
||||
|
|
@ -278,43 +277,41 @@ class Symmetry:
|
|||
}
|
||||
else: # direct exit for unspecified symmetry
|
||||
if color:
|
||||
return (True,np.zeros(3,'d'))
|
||||
return (np.ones_like(vector[...,0],bool),np.zeros_like(vector))
|
||||
else:
|
||||
return True
|
||||
return np.ones_like(vector[...,0],bool)
|
||||
|
||||
v = np.array(vector,dtype=float)
|
||||
if proper: # check both improper ...
|
||||
theComponents = np.around(np.dot(basis['improper'],v),12)
|
||||
inSST = np.all(theComponents >= 0.0)
|
||||
if not inSST: # ... and proper SST
|
||||
theComponents = np.around(np.dot(basis['proper'],v),12)
|
||||
inSST = np.all(theComponents >= 0.0)
|
||||
|
||||
b_i = np.broadcast_to(basis['improper'],vector.shape+(3,))
|
||||
if proper:
|
||||
b_p = np.broadcast_to(basis['proper'], vector.shape+(3,))
|
||||
improper = np.all(np.around(np.einsum('...ji,...i',b_i,vector),12)>=0.0,axis=-1,keepdims=True)
|
||||
theComponents = np.where(np.broadcast_to(improper,vector.shape),
|
||||
np.around(np.einsum('...ji,...i',b_i,vector),12),
|
||||
np.around(np.einsum('...ji,...i',b_p,vector),12))
|
||||
else:
|
||||
v[2] = abs(v[2]) # z component projects identical
|
||||
theComponents = np.around(np.dot(basis['improper'],v),12) # for positive and negative values
|
||||
inSST = np.all(theComponents >= 0.0)
|
||||
vector_ = np.block([vector[...,0:2],np.abs(vector[...,2:3])]) # z component projects identical
|
||||
theComponents = np.around(np.einsum('...ji,...i',b_i,vector_),12)
|
||||
|
||||
in_SST = np.all(theComponents >= 0.0,axis=-1)
|
||||
|
||||
if color: # have to return color array
|
||||
if inSST:
|
||||
rgb = np.power(theComponents/np.linalg.norm(theComponents),0.5) # smoothen color ramps
|
||||
rgb = np.minimum(np.ones(3,dtype=float),rgb) # limit to maximum intensity
|
||||
rgb /= max(rgb) # normalize to (HS)V = 1
|
||||
else:
|
||||
rgb = np.zeros(3,dtype=float)
|
||||
return (inSST,rgb)
|
||||
with np.errstate(invalid='ignore',divide='ignore'):
|
||||
rgb = (theComponents/np.linalg.norm(theComponents,axis=-1,keepdims=True))**0.5 # smoothen color ramps
|
||||
rgb = np.minimum(1.,rgb) # limit to maximum intensity
|
||||
rgb /= np.max(rgb,axis=-1,keepdims=True) # normalize to (HS)V = 1
|
||||
rgb[np.broadcast_to(~in_SST.reshape(vector[...,0].shape+(1,)),vector.shape)] = 0.0
|
||||
return (in_SST,rgb)
|
||||
else:
|
||||
return inSST
|
||||
|
||||
# code derived from https://github.com/ezag/pyeuclid
|
||||
# suggested reading: http://web.mit.edu/2.998/www/QuaternionReport1.pdf
|
||||
return in_SST
|
||||
|
||||
|
||||
# ******************************************************************************************
|
||||
class Lattice:
|
||||
class Lattice: # ToDo: Make a subclass of Symmetry!
|
||||
"""
|
||||
Lattice system.
|
||||
Bravais lattice.
|
||||
|
||||
Currently, this contains only a mapping from Bravais lattice to symmetry
|
||||
This contains only a mapping from Bravais lattice to symmetry
|
||||
and orientation relationships. It could include twin and slip systems.
|
||||
|
||||
References
|
||||
|
|
@ -324,15 +321,15 @@ class Lattice:
|
|||
"""
|
||||
|
||||
lattices = {
|
||||
'triclinic':{'symmetry':None},
|
||||
'bct':{'symmetry':'tetragonal'},
|
||||
'hex':{'symmetry':'hexagonal'},
|
||||
'fcc':{'symmetry':'cubic','c/a':1.0},
|
||||
'bcc':{'symmetry':'cubic','c/a':1.0},
|
||||
'triclinic':{'system':None},
|
||||
'bct': {'system':'tetragonal'},
|
||||
'hex': {'system':'hexagonal'},
|
||||
'fcc': {'system':'cubic','c/a':1.0},
|
||||
'bcc': {'system':'cubic','c/a':1.0},
|
||||
}
|
||||
|
||||
|
||||
def __init__(self, lattice):
|
||||
def __init__(self,lattice,c_over_a=None):
|
||||
"""
|
||||
New lattice of given type.
|
||||
|
||||
|
|
@ -343,18 +340,23 @@ class Lattice:
|
|||
|
||||
"""
|
||||
self.lattice = lattice
|
||||
self.symmetry = Symmetry(self.lattices[lattice]['symmetry'])
|
||||
self.symmetry = Symmetry(self.lattices[lattice]['system'])
|
||||
|
||||
# transition to subclass
|
||||
self.system = self.symmetry.system
|
||||
self.in_SST = self.symmetry.in_SST
|
||||
self.in_FZ = self.symmetry.in_FZ
|
||||
self.in_disorientation_SST = self.symmetry.in_disorientation_SST
|
||||
|
||||
def __repr__(self):
|
||||
"""Report basic lattice information."""
|
||||
return f'Bravais lattice {self.lattice} ({self.symmetry} symmetry)'
|
||||
return f'Bravais lattice {self.lattice} ({self.symmetry} crystal system)'
|
||||
|
||||
|
||||
# Kurdjomov--Sachs orientation relationship for fcc <-> bcc transformation
|
||||
# from S. Morito et al., Journal of Alloys and Compounds 577:s587-s592, 2013
|
||||
# also see K. Kitahara et al., Acta Materialia 54:1279-1288, 2006
|
||||
KS = {'mapping':{'fcc':0,'bcc':1},
|
||||
_KS = {'mapping':{'fcc':0,'bcc':1},
|
||||
'planes': np.array([
|
||||
[[ 1, 1, 1],[ 0, 1, 1]],
|
||||
[[ 1, 1, 1],[ 0, 1, 1]],
|
||||
|
|
@ -408,7 +410,7 @@ class Lattice:
|
|||
|
||||
# Greninger--Troiano orientation relationship for fcc <-> bcc transformation
|
||||
# from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
|
||||
GT = {'mapping':{'fcc':0,'bcc':1},
|
||||
_GT = {'mapping':{'fcc':0,'bcc':1},
|
||||
'planes': np.array([
|
||||
[[ 1, 1, 1],[ 1, 0, 1]],
|
||||
[[ 1, 1, 1],[ 1, 1, 0]],
|
||||
|
|
@ -462,7 +464,7 @@ class Lattice:
|
|||
|
||||
# Greninger--Troiano' orientation relationship for fcc <-> bcc transformation
|
||||
# from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
|
||||
GTprime = {'mapping':{'fcc':0,'bcc':1},
|
||||
_GTprime = {'mapping':{'fcc':0,'bcc':1},
|
||||
'planes': np.array([
|
||||
[[ 7, 17, 17],[ 12, 5, 17]],
|
||||
[[ 17, 7, 17],[ 17, 12, 5]],
|
||||
|
|
@ -516,7 +518,7 @@ class Lattice:
|
|||
|
||||
# Nishiyama--Wassermann orientation relationship for fcc <-> bcc transformation
|
||||
# from H. Kitahara et al., Materials Characterization 54:378-386, 2005
|
||||
NW = {'mapping':{'fcc':0,'bcc':1},
|
||||
_NW = {'mapping':{'fcc':0,'bcc':1},
|
||||
'planes': np.array([
|
||||
[[ 1, 1, 1],[ 0, 1, 1]],
|
||||
[[ 1, 1, 1],[ 0, 1, 1]],
|
||||
|
|
@ -546,7 +548,7 @@ class Lattice:
|
|||
|
||||
# Pitsch orientation relationship for fcc <-> bcc transformation
|
||||
# from Y. He et al., Acta Materialia 53:1179-1190, 2005
|
||||
Pitsch = {'mapping':{'fcc':0,'bcc':1},
|
||||
_Pitsch = {'mapping':{'fcc':0,'bcc':1},
|
||||
'planes': np.array([
|
||||
[[ 0, 1, 0],[ -1, 0, 1]],
|
||||
[[ 0, 0, 1],[ 1, -1, 0]],
|
||||
|
|
@ -576,7 +578,7 @@ class Lattice:
|
|||
|
||||
# Bain orientation relationship for fcc <-> bcc transformation
|
||||
# from Y. He et al., Journal of Applied Crystallography 39:72-81, 2006
|
||||
Bain = {'mapping':{'fcc':0,'bcc':1},
|
||||
_Bain = {'mapping':{'fcc':0,'bcc':1},
|
||||
'planes': np.array([
|
||||
[[ 1, 0, 0],[ 1, 0, 0]],
|
||||
[[ 0, 1, 0],[ 0, 1, 0]],
|
||||
|
|
@ -586,7 +588,8 @@ class Lattice:
|
|||
[[ 0, 0, 1],[ 1, 0, 1]],
|
||||
[[ 1, 0, 0],[ 1, 1, 0]]],dtype='float')}
|
||||
|
||||
def relationOperations(self,model):
|
||||
|
||||
def relation_operations(self,model):
|
||||
"""
|
||||
Crystallographic orientation relationships for phase transformations.
|
||||
|
||||
|
|
@ -608,8 +611,8 @@ class Lattice:
|
|||
https://doi.org/10.1016/j.actamat.2004.11.021
|
||||
|
||||
"""
|
||||
models={'KS':self.KS, 'GT':self.GT, 'GT_prime':self.GTprime,
|
||||
'NW':self.NW, 'Pitsch': self.Pitsch, 'Bain':self.Bain}
|
||||
models={'KS':self._KS, 'GT':self._GT, 'GT_prime':self._GTprime,
|
||||
'NW':self._NW, 'Pitsch': self._Pitsch, 'Bain':self._Bain}
|
||||
try:
|
||||
relationship = models[model]
|
||||
except KeyError :
|
||||
|
|
@ -635,6 +638,8 @@ class Lattice:
|
|||
otherDir = miller[otherDir_id]/ np.linalg.norm(miller[otherDir_id])
|
||||
otherMatrix = np.array([otherDir,np.cross(otherPlane,otherDir),otherPlane])
|
||||
|
||||
r['rotations'].append(Rotation.from_matrix(np.dot(otherMatrix.T,myMatrix)))
|
||||
r['rotations'].append(np.dot(otherMatrix.T,myMatrix))
|
||||
|
||||
r['rotations'] = np.array(r['rotations'])
|
||||
|
||||
return r
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ import numpy as np
|
|||
from . import Lattice
|
||||
from . import Rotation
|
||||
|
||||
class Orientation:
|
||||
class Orientation: # ToDo: make subclass of lattice and Rotation?
|
||||
"""
|
||||
Crystallographic orientation.
|
||||
|
||||
|
|
@ -39,9 +39,12 @@ class Orientation:
|
|||
else:
|
||||
self.rotation = Rotation.from_quaternion(rotation) # assume quaternion
|
||||
|
||||
if self.rotation.quaternion.shape != (4,):
|
||||
raise NotImplementedError('Support for multiple rotations missing')
|
||||
def __getitem__(self,item):
|
||||
"""Iterate over leading/leftmost dimension of Orientation array."""
|
||||
return self.__class__(self.rotation[item],self.lattice)
|
||||
|
||||
|
||||
# ToDo: Discuss vectorization/calling signature
|
||||
def disorientation(self,
|
||||
other,
|
||||
SST = True,
|
||||
|
|
@ -58,8 +61,8 @@ class Orientation:
|
|||
if self.lattice.symmetry != other.lattice.symmetry:
|
||||
raise NotImplementedError('disorientation between different symmetry classes not supported yet.')
|
||||
|
||||
mySymEqs = self.equivalentOrientations() if SST else self.equivalentOrientations([0]) # take all or only first sym operation
|
||||
otherSymEqs = other.equivalentOrientations()
|
||||
mySymEqs = self.equivalent if SST else self.equivalent[0] #ToDo: This is just me! # take all or only first sym operation
|
||||
otherSymEqs = other.equivalent
|
||||
|
||||
for i,sA in enumerate(mySymEqs):
|
||||
aInv = sA.rotation.inversed()
|
||||
|
|
@ -68,8 +71,8 @@ class Orientation:
|
|||
r = b*aInv
|
||||
for k in range(2):
|
||||
r.inverse()
|
||||
breaker = self.lattice.symmetry.inFZ(r.as_Rodrigues(vector=True)) \
|
||||
and (not SST or other.lattice.symmetry.inDisorientationSST(r.as_Rodrigues(vector=True)))
|
||||
breaker = self.lattice.in_FZ(r.as_Rodrigues(vector=True)) \
|
||||
and (not SST or other.lattice.in_disorientation_SST(r.as_Rodrigues(vector=True)))
|
||||
if breaker: break
|
||||
if breaker: break
|
||||
if breaker: break
|
||||
|
|
@ -77,79 +80,123 @@ class Orientation:
|
|||
return (Orientation(r,self.lattice), i,j, k == 1) if symmetries else r # disorientation ...
|
||||
# ... own sym, other sym,
|
||||
# self-->other: True, self<--other: False
|
||||
def inFZ(self):
|
||||
return self.lattice.symmetry.inFZ(self.rotation.as_Rodrigues(vector=True))
|
||||
|
||||
@property
|
||||
def in_FZ(self):
|
||||
"""Check if orientations fall into Fundamental Zone."""
|
||||
return self.lattice.in_FZ(self.rotation.as_Rodrigues(vector=True))
|
||||
|
||||
|
||||
def equivalentOrientations(self,members=[]):
|
||||
"""List of orientations which are symmetrically equivalent."""
|
||||
try:
|
||||
iter(members) # asking for (even empty) list of members?
|
||||
except TypeError:
|
||||
return self.__class__(self.lattice.symmetry.symmetryOperations(members)*self.rotation,self.lattice) # no, return rotation object
|
||||
else:
|
||||
return [self.__class__(q*self.rotation,self.lattice) \
|
||||
for q in self.lattice.symmetry.symmetryOperations(members)] # yes, return list of rotations
|
||||
@property
|
||||
def equivalent(self):
|
||||
"""
|
||||
Orientations which are symmetrically equivalent.
|
||||
|
||||
def relatedOrientations(self,model):
|
||||
"""List of orientations related by the given orientation relationship."""
|
||||
r = self.lattice.relationOperations(model)
|
||||
return [self.__class__(o*self.rotation,r['lattice']) for o in r['rotations']]
|
||||
One dimension (length according to number of symmetrically equivalent orientations)
|
||||
is added to the left of the Rotation array.
|
||||
|
||||
"""
|
||||
o = self.lattice.symmetry.symmetry_operations
|
||||
o = o.reshape(o.shape[:1]+(1,)*len(self.rotation.shape)+(4,))
|
||||
o = Rotation(np.broadcast_to(o,o.shape[:1]+self.rotation.quaternion.shape))
|
||||
|
||||
s = np.broadcast_to(self.rotation.quaternion,o.shape[:1]+self.rotation.quaternion.shape)
|
||||
|
||||
return self.__class__(o@Rotation(s),self.lattice)
|
||||
|
||||
|
||||
def related(self,model):
|
||||
"""
|
||||
Orientations related by the given orientation relationship.
|
||||
|
||||
One dimension (length according to number of related orientations)
|
||||
is added to the left of the Rotation array.
|
||||
|
||||
"""
|
||||
o = Rotation.from_matrix(self.lattice.relation_operations(model)['rotations']).as_quaternion()
|
||||
o = o.reshape(o.shape[:1]+(1,)*len(self.rotation.shape)+(4,))
|
||||
o = Rotation(np.broadcast_to(o,o.shape[:1]+self.rotation.quaternion.shape))
|
||||
|
||||
s = np.broadcast_to(self.rotation.quaternion,o.shape[:1]+self.rotation.quaternion.shape)
|
||||
|
||||
return self.__class__(o@Rotation(s),self.lattice.relation_operations(model)['lattice'])
|
||||
|
||||
|
||||
@property
|
||||
def reduced(self):
|
||||
"""Transform orientation to fall into fundamental zone according to symmetry."""
|
||||
for me in self.equivalentOrientations():
|
||||
if self.lattice.symmetry.inFZ(me.rotation.as_Rodrigues(vector=True)): break
|
||||
eq = self.equivalent
|
||||
in_FZ = eq.in_FZ
|
||||
|
||||
return self.__class__(me.rotation,self.lattice)
|
||||
# remove duplicates (occur for highly symmetric orientations)
|
||||
found = np.zeros_like(in_FZ[0],dtype=bool)
|
||||
q = self.rotation.quaternion[0]
|
||||
for s in range(in_FZ.shape[0]):
|
||||
#something fishy... why does q needs to be initialized?
|
||||
q = np.where(np.expand_dims(np.logical_and(in_FZ[s],~found),-1),eq.rotation.quaternion[s],q)
|
||||
found = np.logical_or(in_FZ[s],found)
|
||||
|
||||
return self.__class__(q,self.lattice)
|
||||
|
||||
|
||||
def inversePole(self,
|
||||
axis,
|
||||
proper = False,
|
||||
SST = True):
|
||||
def inverse_pole(self,axis,proper=False,SST=True):
|
||||
"""Axis rotated according to orientation (using crystal symmetry to ensure location falls into SST)."""
|
||||
if SST: # pole requested to be within SST
|
||||
for i,o in enumerate(self.equivalentOrientations()): # test all symmetric equivalent quaternions
|
||||
pole = o.rotation*axis # align crystal direction to axis
|
||||
if self.lattice.symmetry.inSST(pole,proper): break # found SST version
|
||||
if SST:
|
||||
eq = self.equivalent
|
||||
pole = eq.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),eq.rotation.shape+(3,))
|
||||
in_SST = self.lattice.in_SST(pole,proper=proper)
|
||||
|
||||
# remove duplicates (occur for highly symmetric orientations)
|
||||
found = np.zeros_like(in_SST[0],dtype=bool)
|
||||
p = pole[0]
|
||||
for s in range(in_SST.shape[0]):
|
||||
p = np.where(np.expand_dims(np.logical_and(in_SST[s],~found),-1),pole[s],p)
|
||||
found = np.logical_or(in_SST[s],found)
|
||||
|
||||
return p
|
||||
else:
|
||||
pole = self.rotation*axis # align crystal direction to axis
|
||||
|
||||
return (pole,i if SST else 0)
|
||||
return self.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),self.rotation.shape+(3,))
|
||||
|
||||
|
||||
def IPFcolor(self,axis):
|
||||
|
||||
def IPF_color(self,axis): #ToDo axis or direction?
|
||||
"""TSL color of inverse pole figure for given axis."""
|
||||
color = np.zeros(3,'d')
|
||||
eq = self.equivalent
|
||||
pole = eq.rotation @ np.broadcast_to(axis/np.linalg.norm(axis),eq.rotation.shape+(3,))
|
||||
in_SST, color = self.lattice.in_SST(pole,color=True)
|
||||
|
||||
for o in self.equivalentOrientations():
|
||||
pole = o.rotation*axis # align crystal direction to axis
|
||||
inSST,color = self.lattice.symmetry.inSST(pole,color=True)
|
||||
if inSST: break
|
||||
# remove duplicates (occur for highly symmetric orientations)
|
||||
found = np.zeros_like(in_SST[0],dtype=bool)
|
||||
c = color[0]
|
||||
for s in range(in_SST.shape[0]):
|
||||
c = np.where(np.expand_dims(np.logical_and(in_SST[s],~found),-1),color[s],c)
|
||||
found = np.logical_or(in_SST[s],found)
|
||||
|
||||
return color
|
||||
return c
|
||||
|
||||
|
||||
# ToDo: Discuss vectorization/calling signature
|
||||
@staticmethod
|
||||
def fromAverage(orientations,
|
||||
def from_average(orientations,
|
||||
weights = []):
|
||||
"""Create orientation from average of list of orientations."""
|
||||
# further read: Orientation distribution analysis in deformed grains
|
||||
# https://doi.org/10.1107/S0021889801003077
|
||||
if not all(isinstance(item, Orientation) for item in orientations):
|
||||
raise TypeError("Only instances of Orientation can be averaged.")
|
||||
|
||||
closest = []
|
||||
ref = orientations[0]
|
||||
for o in orientations:
|
||||
closest.append(o.equivalentOrientations(
|
||||
closest.append(o.equivalent[
|
||||
ref.disorientation(o,
|
||||
SST = False, # select (o[ther]'s) sym orientation
|
||||
symmetries = True)[2]).rotation) # with lowest misorientation
|
||||
symmetries = True)[2]].rotation) # with lowest misorientation
|
||||
|
||||
return Orientation(Rotation.fromAverage(closest,weights),ref.lattice)
|
||||
return Orientation(Rotation.from_average(closest,weights),ref.lattice)
|
||||
|
||||
|
||||
# ToDo: Discuss vectorization/calling signature
|
||||
def average(self,other):
|
||||
"""Calculate the average rotation."""
|
||||
return Orientation.fromAverage([self,other])
|
||||
return Orientation.from_average([self,other])
|
||||
|
|
|
|||
|
|
@ -11,13 +11,13 @@ from functools import partial
|
|||
|
||||
import h5py
|
||||
import numpy as np
|
||||
from numpy.lib import recfunctions as rfn
|
||||
|
||||
import damask
|
||||
from . import VTK
|
||||
from . import Table
|
||||
from . import Rotation
|
||||
from . import Orientation
|
||||
from . import Environment
|
||||
from . import grid_filters
|
||||
from . import mechanics
|
||||
from . import util
|
||||
|
|
@ -736,29 +736,23 @@ class Result:
|
|||
|
||||
|
||||
@staticmethod
|
||||
def _add_IPFcolor(q,l):
|
||||
d = np.array(l)
|
||||
d_unit = d/np.linalg.norm(d)
|
||||
m = util.scale_to_coprime(d)
|
||||
colors = np.empty((len(q['data']),3),np.uint8)
|
||||
def _add_IPF_color(q,l):
|
||||
m = util.scale_to_coprime(np.array(l))
|
||||
|
||||
lattice = q['meta']['Lattice']
|
||||
|
||||
for i,qu in enumerate(q['data']):
|
||||
o = Orientation(np.array([qu['w'],qu['x'],qu['y'],qu['z']]),lattice).reduced()
|
||||
colors[i] = np.uint8(o.IPFcolor(d_unit)*255)
|
||||
o = Orientation(Rotation(rfn.structured_to_unstructured(q['data'])),
|
||||
lattice = q['meta']['Lattice'])
|
||||
|
||||
return {
|
||||
'data': colors,
|
||||
'data': np.uint8(o.IPF_color(l)*255),
|
||||
'label': 'IPFcolor_[{} {} {}]'.format(*m),
|
||||
'meta' : {
|
||||
'Unit': 'RGB (8bit)',
|
||||
'Lattice': lattice,
|
||||
'Unit': '8-bit RGB',
|
||||
'Lattice': q['meta']['Lattice'],
|
||||
'Description': 'Inverse Pole Figure (IPF) colors along sample direction [{} {} {}]'.format(*m),
|
||||
'Creator': inspect.stack()[0][3][1:]
|
||||
}
|
||||
}
|
||||
def add_IPFcolor(self,q,l):
|
||||
def add_IPF_color(self,q,l):
|
||||
"""
|
||||
Add RGB color tuple of inverse pole figure (IPF) color.
|
||||
|
||||
|
|
@ -770,7 +764,7 @@ class Result:
|
|||
Lab frame direction for inverse pole figure.
|
||||
|
||||
"""
|
||||
self._add_generic_pointwise(self._add_IPFcolor,{'q':q},{'l':l})
|
||||
self._add_generic_pointwise(self._add_IPF_color,{'q':q},{'l':l})
|
||||
|
||||
|
||||
@staticmethod
|
||||
|
|
@ -1070,7 +1064,7 @@ class Result:
|
|||
Arguments parsed to func.
|
||||
|
||||
"""
|
||||
num_threads = Environment().options['DAMASK_NUM_THREADS']
|
||||
num_threads = damask.environment.options['DAMASK_NUM_THREADS']
|
||||
pool = mp.Pool(int(num_threads) if num_threads is not None else None)
|
||||
lock = mp.Manager().Lock()
|
||||
|
||||
|
|
|
|||
|
|
@ -53,6 +53,8 @@ class Rotation:
|
|||
Use .from_quaternion to perform a sanity check.
|
||||
|
||||
"""
|
||||
if quaternion.shape[-1] != 4:
|
||||
raise ValueError('Not a quaternion')
|
||||
self.quaternion = quaternion.copy()
|
||||
|
||||
|
||||
|
|
@ -61,6 +63,7 @@ class Rotation:
|
|||
return self.quaternion.shape[:-1]
|
||||
|
||||
|
||||
# ToDo: Check difference __copy__ vs __deepcopy__
|
||||
def __copy__(self):
|
||||
"""Copy."""
|
||||
return self.__class__(self.quaternion)
|
||||
|
|
@ -71,7 +74,7 @@ class Rotation:
|
|||
def __repr__(self):
|
||||
"""Orientation displayed as unit quaternion, rotation matrix, and Bunge-Euler angles."""
|
||||
if self.quaternion.shape != (4,):
|
||||
raise NotImplementedError('Support for multiple rotations missing')
|
||||
return 'Quaternions:\n'+str(self.quaternion) # ToDo: could be nicer ...
|
||||
return '\n'.join([
|
||||
'Quaternion: (real={:.3f}, imag=<{:+.3f}, {:+.3f}, {:+.3f}>)'.format(*(self.quaternion)),
|
||||
'Matrix:\n{}'.format(np.round(self.as_matrix(),8)),
|
||||
|
|
@ -79,6 +82,19 @@ class Rotation:
|
|||
])
|
||||
|
||||
|
||||
def __getitem__(self,item):
|
||||
"""Iterate over leading/leftmost dimension of Rotation array."""
|
||||
if self.shape == (): return self.copy()
|
||||
if isinstance(item,tuple) and len(item) >= len(self):
|
||||
raise IndexError('Too many indices')
|
||||
return self.__class__(self.quaternion[item])
|
||||
|
||||
|
||||
def __len__(self):
|
||||
"""Length of leading/leftmost dimension of Rotation array."""
|
||||
return 0 if self.shape == () else self.shape[0]
|
||||
|
||||
|
||||
def __matmul__(self, other):
|
||||
"""
|
||||
Rotation of vector, second or fourth order tensor, or rotation object.
|
||||
|
|
@ -88,6 +104,11 @@ class Rotation:
|
|||
other : numpy.ndarray or Rotation
|
||||
Vector, second or fourth order tensor, or rotation object that is rotated.
|
||||
|
||||
Returns
|
||||
-------
|
||||
other_rot : numpy.ndarray or Rotation
|
||||
Rotated vector, second or fourth order tensor, or rotation object.
|
||||
|
||||
"""
|
||||
if isinstance(other, Rotation):
|
||||
q_m = self.quaternion[...,0:1]
|
||||
|
|
@ -178,7 +199,7 @@ class Rotation:
|
|||
"""
|
||||
if self.quaternion.shape != (4,) or other.quaternion.shape != (4,):
|
||||
raise NotImplementedError('Support for multiple rotations missing')
|
||||
return Rotation.fromAverage([self,other])
|
||||
return Rotation.from_average([self,other])
|
||||
|
||||
|
||||
################################################################################################
|
||||
|
|
@ -273,7 +294,11 @@ class Rotation:
|
|||
|
||||
"""
|
||||
ro = Rotation._qu2ro(self.quaternion)
|
||||
return ro[...,:3]*ro[...,3] if vector else ro
|
||||
if vector:
|
||||
with np.errstate(invalid='ignore'):
|
||||
return ro[...,:3]*ro[...,3:4]
|
||||
else:
|
||||
return ro
|
||||
|
||||
def as_homochoric(self):
|
||||
"""
|
||||
|
|
@ -299,6 +324,7 @@ class Rotation:
|
|||
"""
|
||||
return Rotation._qu2cu(self.quaternion)
|
||||
|
||||
@property
|
||||
def M(self): # ToDo not sure about the name: as_M or M? we do not have a from_M
|
||||
"""
|
||||
Intermediate representation supporting quaternion averaging.
|
||||
|
|
@ -555,7 +581,7 @@ class Rotation:
|
|||
|
||||
|
||||
@staticmethod
|
||||
def fromAverage(rotations,weights = None):
|
||||
def from_average(rotations,weights = None):
|
||||
"""
|
||||
Average rotation.
|
||||
|
||||
|
|
@ -580,8 +606,8 @@ class Rotation:
|
|||
weights = np.ones(N,dtype='i')
|
||||
|
||||
for i,(r,n) in enumerate(zip(rotations,weights)):
|
||||
M = r.M() * n if i == 0 \
|
||||
else M + r.M() * n # noqa add (multiples) of this rotation to average noqa
|
||||
M = r.M * n if i == 0 \
|
||||
else M + r.M * n # noqa add (multiples) of this rotation to average noqa
|
||||
eig, vec = np.linalg.eig(M/N)
|
||||
|
||||
return Rotation.from_quaternion(np.real(vec.T[eig.argmax()]),accept_homomorph = True)
|
||||
|
|
@ -593,7 +619,7 @@ class Rotation:
|
|||
elif hasattr(shape, '__iter__'):
|
||||
r = np.random.random(tuple(shape)+(3,))
|
||||
else:
|
||||
r = np.random.random((shape,3))
|
||||
r = np.random.rand(shape,3)
|
||||
|
||||
A = np.sqrt(r[...,2])
|
||||
B = np.sqrt(1.0-r[...,2])
|
||||
|
|
@ -604,11 +630,9 @@ class Rotation:
|
|||
|
||||
return Rotation(q.reshape(r.shape[:-1]+(4,)) if shape is not None else q)._standardize()
|
||||
|
||||
|
||||
# for compatibility (old names do not follow convention)
|
||||
asM = M
|
||||
fromQuaternion = from_quaternion
|
||||
fromEulers = from_Eulers
|
||||
fromQuaternion = from_quaternion
|
||||
asAxisAngle = as_axis_angle
|
||||
__mul__ = __matmul__
|
||||
|
||||
|
|
@ -781,7 +805,7 @@ class Rotation:
|
|||
"""Rotation matrix to Bunge-Euler angles."""
|
||||
with np.errstate(invalid='ignore',divide='ignore'):
|
||||
zeta = 1.0/np.sqrt(1.0-om[...,2,2:3]**2)
|
||||
eu = np.where(np.isclose(np.abs(om[...,2,2:3]),1.0,1e-9),
|
||||
eu = np.where(np.isclose(np.abs(om[...,2,2:3]),1.0,0.0),
|
||||
np.block([np.arctan2(om[...,0,1:2],om[...,0,0:1]),
|
||||
np.pi*0.5*(1-om[...,2,2:3]),
|
||||
np.zeros(om.shape[:-2]+(1,)),
|
||||
|
|
|
|||
|
|
@ -180,7 +180,7 @@ class Test:
|
|||
|
||||
def fileInRoot(self,dir,file):
|
||||
"""Path to a file in the root directory of DAMASK."""
|
||||
return os.path.join(damask.Environment().rootDir(),dir,file)
|
||||
return str(damask.environment.root_dir/dir/file)
|
||||
|
||||
|
||||
def fileInReference(self,file):
|
||||
|
|
|
|||
|
|
@ -9,7 +9,6 @@ from vtk.util.numpy_support import numpy_to_vtkIdTypeArray as np_to_vtkIdTypeArr
|
|||
|
||||
import damask
|
||||
from . import Table
|
||||
from . import Environment
|
||||
|
||||
|
||||
class VTK:
|
||||
|
|
@ -258,7 +257,7 @@ class VTK:
|
|||
ren.AddActor(actor)
|
||||
ren.SetBackground(0.2,0.2,0.2)
|
||||
|
||||
window.SetSize(Environment().screen_size[0],Environment().screen_size[1])
|
||||
window.SetSize(damask.environment.screen_size[0],damask.environment.screen_size[1])
|
||||
|
||||
iren = vtk.vtkRenderWindowInteractor()
|
||||
iren.SetRenderWindow(window)
|
||||
|
|
|
|||
|
|
@ -3,12 +3,12 @@ import shlex
|
|||
import string
|
||||
from pathlib import Path
|
||||
|
||||
from .._environment import Environment
|
||||
import damask
|
||||
|
||||
class Marc:
|
||||
"""Wrapper to run DAMASK with MSCMarc."""
|
||||
|
||||
def __init__(self,version=Environment().options['MARC_VERSION']):
|
||||
def __init__(self,version=damask.environment.options['MARC_VERSION']):
|
||||
"""
|
||||
Create a Marc solver object.
|
||||
|
||||
|
|
@ -24,7 +24,7 @@ class Marc:
|
|||
@property
|
||||
def library_path(self):
|
||||
|
||||
path_MSC = Environment().options['MSC_ROOT']
|
||||
path_MSC = damask.environment.options['MSC_ROOT']
|
||||
path_lib = Path(f'{path_MSC}/mentat{self.version}/shlib/linux64')
|
||||
|
||||
return path_lib if path_lib.is_dir() else None
|
||||
|
|
@ -33,7 +33,7 @@ class Marc:
|
|||
@property
|
||||
def tools_path(self):
|
||||
|
||||
path_MSC = Environment().options['MSC_ROOT']
|
||||
path_MSC = damask.environment.options['MSC_ROOT']
|
||||
path_tools = Path(f'{path_MSC}/marc{self.version}/tools')
|
||||
|
||||
return path_tools if path_tools.is_dir() else None
|
||||
|
|
@ -49,9 +49,8 @@ class Marc:
|
|||
):
|
||||
|
||||
|
||||
env = Environment()
|
||||
|
||||
usersub = env.root_dir/Path(f'src/DAMASK_marc{self.version}').with_suffix('.f90' if compile else '.marc')
|
||||
usersub = damask.environment.root_dir/'src/DAMASK_marc'
|
||||
usersub = usersub.parent/(usersub.name + ('.f90' if compile else '.marc'))
|
||||
if not usersub.is_file():
|
||||
raise FileNotFoundError("DAMASK4Marc ({}) '{}' not found".format(('source' if compile else 'binary'),usersub))
|
||||
|
||||
|
|
|
|||
|
|
@ -1,8 +1,8 @@
|
|||
import setuptools
|
||||
import os
|
||||
from pathlib import Path
|
||||
import re
|
||||
|
||||
with open(os.path.join(os.path.dirname(__file__),'damask/VERSION')) as f:
|
||||
with open(Path(__file__).parent/'damask/VERSION') as f:
|
||||
version = re.sub(r'(-([^-]*)).*$',r'.\2',re.sub(r'^v(\d+\.\d+(\.\d+)?)',r'\1',f.readline().strip()))
|
||||
|
||||
setuptools.setup(
|
||||
|
|
|
|||
|
|
@ -1,4 +1,5 @@
|
|||
from pathlib import Path
|
||||
import numpy as np
|
||||
|
||||
import pytest
|
||||
|
||||
|
|
@ -21,3 +22,92 @@ def update(request):
|
|||
def reference_dir_base():
|
||||
"""Directory containing reference results."""
|
||||
return Path(__file__).parent/'reference'
|
||||
|
||||
@pytest.fixture
|
||||
def set_of_quaternions():
|
||||
"""A set of n random rotations."""
|
||||
def random_quaternions(N):
|
||||
r = np.random.rand(N,3)
|
||||
|
||||
A = np.sqrt(r[:,2])
|
||||
B = np.sqrt(1.0-r[:,2])
|
||||
qu = np.column_stack([np.cos(2.0*np.pi*r[:,0])*A,
|
||||
np.sin(2.0*np.pi*r[:,1])*B,
|
||||
np.cos(2.0*np.pi*r[:,1])*B,
|
||||
np.sin(2.0*np.pi*r[:,0])*A])
|
||||
qu[:,0]*=np.sign(qu[:,0])
|
||||
|
||||
return qu
|
||||
|
||||
n = 1100
|
||||
scatter=1.e-2
|
||||
specials = np.array([
|
||||
[1.0, 0.0, 0.0, 0.0],
|
||||
#----------------------
|
||||
[0.0, 1.0, 0.0, 0.0],
|
||||
[0.0, 0.0, 1.0, 0.0],
|
||||
[0.0, 0.0, 0.0, 1.0],
|
||||
[0.0,-1.0, 0.0, 0.0],
|
||||
[0.0, 0.0,-1.0, 0.0],
|
||||
[0.0, 0.0, 0.0,-1.0],
|
||||
#----------------------
|
||||
[1.0, 1.0, 0.0, 0.0],
|
||||
[1.0, 0.0, 1.0, 0.0],
|
||||
[1.0, 0.0, 0.0, 1.0],
|
||||
[0.0, 1.0, 1.0, 0.0],
|
||||
[0.0, 1.0, 0.0, 1.0],
|
||||
[0.0, 0.0, 1.0, 1.0],
|
||||
#----------------------
|
||||
[1.0,-1.0, 0.0, 0.0],
|
||||
[1.0, 0.0,-1.0, 0.0],
|
||||
[1.0, 0.0, 0.0,-1.0],
|
||||
[0.0, 1.0,-1.0, 0.0],
|
||||
[0.0, 1.0, 0.0,-1.0],
|
||||
[0.0, 0.0, 1.0,-1.0],
|
||||
#----------------------
|
||||
[0.0, 1.0,-1.0, 0.0],
|
||||
[0.0, 1.0, 0.0,-1.0],
|
||||
[0.0, 0.0, 1.0,-1.0],
|
||||
#----------------------
|
||||
[0.0,-1.0,-1.0, 0.0],
|
||||
[0.0,-1.0, 0.0,-1.0],
|
||||
[0.0, 0.0,-1.0,-1.0],
|
||||
#----------------------
|
||||
[1.0, 1.0, 1.0, 0.0],
|
||||
[1.0, 1.0, 0.0, 1.0],
|
||||
[1.0, 0.0, 1.0, 1.0],
|
||||
[1.0,-1.0, 1.0, 0.0],
|
||||
[1.0,-1.0, 0.0, 1.0],
|
||||
[1.0, 0.0,-1.0, 1.0],
|
||||
[1.0, 1.0,-1.0, 0.0],
|
||||
[1.0, 1.0, 0.0,-1.0],
|
||||
[1.0, 0.0, 1.0,-1.0],
|
||||
[1.0,-1.0,-1.0, 0.0],
|
||||
[1.0,-1.0, 0.0,-1.0],
|
||||
[1.0, 0.0,-1.0,-1.0],
|
||||
#----------------------
|
||||
[0.0, 1.0, 1.0, 1.0],
|
||||
[0.0, 1.0,-1.0, 1.0],
|
||||
[0.0, 1.0, 1.0,-1.0],
|
||||
[0.0,-1.0, 1.0, 1.0],
|
||||
[0.0,-1.0,-1.0, 1.0],
|
||||
[0.0,-1.0, 1.0,-1.0],
|
||||
[0.0,-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,-1.0,-1.0],
|
||||
[1.0,-1.0,-1.0,-1.0],
|
||||
])
|
||||
specials /= np.linalg.norm(specials,axis=1).reshape(-1,1)
|
||||
specials_scatter = specials + np.broadcast_to((np.random.rand(4)*2.-1.)*scatter,specials.shape)
|
||||
specials_scatter /= np.linalg.norm(specials_scatter,axis=1).reshape(-1,1)
|
||||
specials_scatter[specials_scatter[:,0]<0]*=-1
|
||||
|
||||
return np.array([s for s in specials] + \
|
||||
[s for s in specials_scatter] + \
|
||||
[s for s in random_quaternions(n-2*len(specials))])
|
||||
|
|
|
|||
|
|
@ -3,38 +3,154 @@ import random
|
|||
import pytest
|
||||
import numpy as np
|
||||
|
||||
from damask import Rotation
|
||||
from damask import Symmetry
|
||||
|
||||
def in_FZ(system,rho):
|
||||
"""Non-vectorized version of 'in_FZ'."""
|
||||
rho_abs = abs(rho)
|
||||
|
||||
if system == 'cubic':
|
||||
return np.sqrt(2.0)-1.0 >= rho_abs[0] \
|
||||
and np.sqrt(2.0)-1.0 >= rho_abs[1] \
|
||||
and np.sqrt(2.0)-1.0 >= rho_abs[2] \
|
||||
and 1.0 >= rho_abs[0] + rho_abs[1] + rho_abs[2]
|
||||
elif system == 'hexagonal':
|
||||
return 1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] and 1.0 >= rho_abs[2] \
|
||||
and 2.0 >= np.sqrt(3)*rho_abs[0] + rho_abs[1] \
|
||||
and 2.0 >= np.sqrt(3)*rho_abs[1] + rho_abs[0] \
|
||||
and 2.0 >= np.sqrt(3) + rho_abs[2]
|
||||
elif system == 'tetragonal':
|
||||
return 1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] \
|
||||
and np.sqrt(2.0) >= rho_abs[0] + rho_abs[1] \
|
||||
and np.sqrt(2.0) >= rho_abs[2] + 1.0
|
||||
elif system == 'orthorhombic':
|
||||
return 1.0 >= rho_abs[0] and 1.0 >= rho_abs[1] and 1.0 >= rho_abs[2]
|
||||
else:
|
||||
return np.all(np.isfinite(rho_abs))
|
||||
|
||||
|
||||
def in_disorientation_SST(system,rho):
|
||||
"""Non-vectorized version of 'in_Disorientation_SST'."""
|
||||
epsilon = 0.0
|
||||
if system == 'cubic':
|
||||
return rho[0] >= rho[1]+epsilon and rho[1] >= rho[2]+epsilon and rho[2] >= epsilon
|
||||
elif system == 'hexagonal':
|
||||
return rho[0] >= np.sqrt(3)*(rho[1]-epsilon) and rho[1] >= epsilon and rho[2] >= epsilon
|
||||
elif system == 'tetragonal':
|
||||
return rho[0] >= rho[1]-epsilon and rho[1] >= epsilon and rho[2] >= epsilon
|
||||
elif system == 'orthorhombic':
|
||||
return rho[0] >= epsilon and rho[1] >= epsilon and rho[2] >= epsilon
|
||||
else:
|
||||
return True
|
||||
|
||||
|
||||
def in_SST(system,vector,proper = False):
|
||||
"""Non-vectorized version of 'in_SST'."""
|
||||
if system == 'cubic':
|
||||
basis = {'improper':np.array([ [-1. , 0. , 1. ],
|
||||
[ np.sqrt(2.) , -np.sqrt(2.) , 0. ],
|
||||
[ 0. , np.sqrt(3.) , 0. ] ]),
|
||||
'proper':np.array([ [ 0. , -1. , 1. ],
|
||||
[-np.sqrt(2.) , np.sqrt(2.) , 0. ],
|
||||
[ np.sqrt(3.) , 0. , 0. ] ]),
|
||||
}
|
||||
elif system == 'hexagonal':
|
||||
basis = {'improper':np.array([ [ 0. , 0. , 1. ],
|
||||
[ 1. , -np.sqrt(3.) , 0. ],
|
||||
[ 0. , 2. , 0. ] ]),
|
||||
'proper':np.array([ [ 0. , 0. , 1. ],
|
||||
[-1. , np.sqrt(3.) , 0. ],
|
||||
[ np.sqrt(3.) , -1. , 0. ] ]),
|
||||
}
|
||||
elif system == 'tetragonal':
|
||||
basis = {'improper':np.array([ [ 0. , 0. , 1. ],
|
||||
[ 1. , -1. , 0. ],
|
||||
[ 0. , np.sqrt(2.) , 0. ] ]),
|
||||
'proper':np.array([ [ 0. , 0. , 1. ],
|
||||
[-1. , 1. , 0. ],
|
||||
[ np.sqrt(2.) , 0. , 0. ] ]),
|
||||
}
|
||||
elif system == 'orthorhombic':
|
||||
basis = {'improper':np.array([ [ 0., 0., 1.],
|
||||
[ 1., 0., 0.],
|
||||
[ 0., 1., 0.] ]),
|
||||
'proper':np.array([ [ 0., 0., 1.],
|
||||
[-1., 0., 0.],
|
||||
[ 0., 1., 0.] ]),
|
||||
}
|
||||
else:
|
||||
return True
|
||||
|
||||
v = np.array(vector,dtype=float)
|
||||
if proper:
|
||||
theComponents = np.around(np.dot(basis['improper'],v),12)
|
||||
inSST = np.all(theComponents >= 0.0)
|
||||
if not inSST:
|
||||
theComponents = np.around(np.dot(basis['proper'],v),12)
|
||||
inSST = np.all(theComponents >= 0.0)
|
||||
else:
|
||||
v[2] = abs(v[2])
|
||||
theComponents = np.around(np.dot(basis['improper'],v),12)
|
||||
inSST = np.all(theComponents >= 0.0)
|
||||
|
||||
return inSST
|
||||
|
||||
|
||||
@pytest.fixture
|
||||
def set_of_rodrigues(set_of_quaternions):
|
||||
return Rotation(set_of_quaternions).as_Rodrigues(vector=True)[:200]
|
||||
|
||||
class TestSymmetry:
|
||||
|
||||
@pytest.mark.parametrize('system',Symmetry.crystal_systems)
|
||||
def test_in_FZ_vectorize(self,set_of_rodrigues,system):
|
||||
result = Symmetry(system).in_FZ(set_of_rodrigues.reshape(50,4,3)).reshape(200)
|
||||
for i,r in enumerate(result):
|
||||
assert r == in_FZ(system,set_of_rodrigues[i])
|
||||
|
||||
@pytest.mark.parametrize('system',Symmetry.crystal_systems)
|
||||
def test_in_disorientation_SST_vectorize(self,set_of_rodrigues,system):
|
||||
result = Symmetry(system).in_disorientation_SST(set_of_rodrigues.reshape(50,4,3)).reshape(200)
|
||||
for i,r in enumerate(result):
|
||||
assert r == in_disorientation_SST(system,set_of_rodrigues[i])
|
||||
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
@pytest.mark.parametrize('system',Symmetry.crystal_systems)
|
||||
def test_in_SST_vectorize(self,system,proper):
|
||||
vecs = np.random.rand(20,4,3)
|
||||
result = Symmetry(system).in_SST(vecs,proper).reshape(20*4)
|
||||
for i,r in enumerate(result):
|
||||
assert r == in_SST(system,vecs.reshape(20*4,3)[i],proper)
|
||||
|
||||
@pytest.mark.parametrize('invalid_symmetry',['fcc','bcc','hello'])
|
||||
def test_invalid_symmetry(self,invalid_symmetry):
|
||||
with pytest.raises(KeyError):
|
||||
s = Symmetry(invalid_symmetry) # noqa
|
||||
|
||||
def test_equal(self):
|
||||
symmetry = random.choice(Symmetry.lattices)
|
||||
symmetry = random.choice(Symmetry.crystal_systems)
|
||||
print(symmetry)
|
||||
assert Symmetry(symmetry) == Symmetry(symmetry)
|
||||
|
||||
def test_not_equal(self):
|
||||
symmetries = random.sample(Symmetry.lattices,k=2)
|
||||
symmetries = random.sample(Symmetry.crystal_systems,k=2)
|
||||
assert Symmetry(symmetries[0]) != Symmetry(symmetries[1])
|
||||
|
||||
@pytest.mark.parametrize('lattice',Symmetry.lattices)
|
||||
def test_inFZ(self,lattice):
|
||||
assert Symmetry(lattice).inFZ(np.zeros(3))
|
||||
@pytest.mark.parametrize('system',Symmetry.crystal_systems)
|
||||
def test_in_FZ(self,system):
|
||||
assert Symmetry(system).in_FZ(np.zeros(3))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Symmetry.lattices)
|
||||
def test_inDisorientationSST(self,lattice):
|
||||
assert Symmetry(lattice).inDisorientationSST(np.zeros(3))
|
||||
@pytest.mark.parametrize('system',Symmetry.crystal_systems)
|
||||
def test_in_disorientation_SST(self,system):
|
||||
assert Symmetry(system).in_disorientation_SST(np.zeros(3))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Symmetry.lattices)
|
||||
@pytest.mark.parametrize('system',Symmetry.crystal_systems)
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
def test_inSST(self,lattice,proper):
|
||||
assert Symmetry(lattice).inSST(np.zeros(3),proper)
|
||||
def test_in_SST(self,system,proper):
|
||||
assert Symmetry(system).in_SST(np.zeros(3),proper)
|
||||
|
||||
@pytest.mark.parametrize('function',['inFZ','inDisorientationSST'])
|
||||
@pytest.mark.parametrize('function',['in_FZ','in_disorientation_SST','in_SST'])
|
||||
def test_invalid_argument(self,function):
|
||||
s = Symmetry() # noqa
|
||||
with pytest.raises(ValueError):
|
||||
|
|
|
|||
|
|
@ -11,6 +11,25 @@ from damask import Lattice
|
|||
|
||||
n = 1000
|
||||
|
||||
def IPF_color(orientation,direction):
|
||||
"""TSL color of inverse pole figure for given axis (non-vectorized)."""
|
||||
for o in orientation.equivalent:
|
||||
pole = o.rotation@direction
|
||||
inSST,color = orientation.lattice.in_SST(pole,color=True)
|
||||
if inSST: break
|
||||
|
||||
return color
|
||||
|
||||
def inverse_pole(orientation,axis,proper=False,SST=True):
|
||||
if SST:
|
||||
for eq in orientation.equivalent:
|
||||
pole = eq.rotation @ axis/np.linalg.norm(axis)
|
||||
if orientation.lattice.in_SST(pole,proper=proper):
|
||||
return pole
|
||||
else:
|
||||
return orientation.rotation @ axis/np.linalg.norm(axis)
|
||||
|
||||
|
||||
@pytest.fixture
|
||||
def reference_dir(reference_dir_base):
|
||||
"""Directory containing reference results."""
|
||||
|
|
@ -19,6 +38,31 @@ def reference_dir(reference_dir_base):
|
|||
|
||||
class TestOrientation:
|
||||
|
||||
@pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
|
||||
@pytest.mark.parametrize('lattice',['fcc','bcc'])
|
||||
def test_relationship_vectorize(self,set_of_quaternions,lattice,model):
|
||||
result = Orientation(set_of_quaternions[:200].reshape(50,4,4),lattice).related(model)
|
||||
ref_qu = result.rotation.quaternion.reshape(-1,200,4)
|
||||
for i in range(200):
|
||||
single = Orientation(set_of_quaternions[i],lattice).related(model).rotation.quaternion
|
||||
assert np.allclose(ref_qu[:,i,:],single)
|
||||
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
def test_IPF_vectorize(self,set_of_quaternions,lattice):
|
||||
direction = np.random.random(3)*2.0-1
|
||||
oris = Orientation(Rotation(set_of_quaternions),lattice)[:200]
|
||||
for i,color in enumerate(oris.IPF_color(direction)):
|
||||
assert np.allclose(color,IPF_color(oris[i],direction))
|
||||
|
||||
@pytest.mark.parametrize('SST',[False,True])
|
||||
@pytest.mark.parametrize('proper',[True,False])
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
def test_inverse_pole_vectorize(self,set_of_quaternions,lattice,SST,proper):
|
||||
axis = np.random.random(3)*2.0-1
|
||||
oris = Orientation(Rotation(set_of_quaternions),lattice)[:200]
|
||||
for i,pole in enumerate(oris.inverse_pole(axis,SST=SST)):
|
||||
assert np.allclose(pole,inverse_pole(oris[i],axis,SST=SST))
|
||||
|
||||
@pytest.mark.parametrize('color',[{'label':'red', 'RGB':[1,0,0],'direction':[0,0,1]},
|
||||
{'label':'green','RGB':[0,1,0],'direction':[0,1,1]},
|
||||
{'label':'blue', 'RGB':[0,0,1],'direction':[1,1,1]}])
|
||||
|
|
@ -26,35 +70,63 @@ class TestOrientation:
|
|||
def test_IPF_cubic(self,color,lattice):
|
||||
cube = damask.Orientation(damask.Rotation(),lattice)
|
||||
for direction in set(permutations(np.array(color['direction']))):
|
||||
assert np.allclose(cube.IPFcolor(np.array(direction)),np.array(color['RGB']))
|
||||
assert np.allclose(cube.IPF_color(np.array(direction)),np.array(color['RGB']))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
def test_IPF(self,lattice):
|
||||
def test_IPF_equivalent(self,set_of_quaternions,lattice):
|
||||
direction = np.random.random(3)*2.0-1
|
||||
for rot in [Rotation.from_random() for r in range(n//100)]:
|
||||
R = damask.Orientation(rot,lattice)
|
||||
color = R.IPFcolor(direction)
|
||||
for equivalent in R.equivalentOrientations():
|
||||
assert np.allclose(color,R.IPFcolor(direction))
|
||||
for ori in Orientation(Rotation(set_of_quaternions),lattice)[:200]:
|
||||
color = ori.IPF_color(direction)
|
||||
for equivalent in ori.equivalent:
|
||||
assert np.allclose(color,equivalent.IPF_color(direction))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
def test_reduced(self,set_of_quaternions,lattice):
|
||||
oris = Orientation(Rotation(set_of_quaternions),lattice)
|
||||
reduced = oris.reduced
|
||||
assert np.all(reduced.in_FZ) and oris.rotation.shape == reduced.rotation.shape
|
||||
|
||||
|
||||
@pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
|
||||
@pytest.mark.parametrize('lattice',['fcc','bcc'])
|
||||
def test_relationship_forward_backward(self,model,lattice):
|
||||
ori = Orientation(Rotation.from_random(),lattice)
|
||||
for i,r in enumerate(ori.relatedOrientations(model)):
|
||||
ori2 = r.relatedOrientations(model)[i]
|
||||
for i,r in enumerate(ori.related(model)):
|
||||
ori2 = r.related(model)[i]
|
||||
misorientation = ori.rotation.misorientation(ori2.rotation)
|
||||
assert misorientation.asAxisAngle(degrees=True)[3]<1.0e-5
|
||||
assert misorientation.as_axis_angle(degrees=True)[3]<1.0e-5
|
||||
|
||||
@pytest.mark.parametrize('model',['Bain','KS','GT','GT_prime','NW','Pitsch'])
|
||||
@pytest.mark.parametrize('lattice',['fcc','bcc'])
|
||||
def test_relationship_reference(self,update,reference_dir,model,lattice):
|
||||
reference = os.path.join(reference_dir,f'{lattice}_{model}.txt')
|
||||
ori = Orientation(Rotation(),lattice)
|
||||
eu = np.array([o.rotation.as_Eulers(degrees=True) for o in ori.relatedOrientations(model)])
|
||||
eu = np.array([o.rotation.as_Eulers(degrees=True) for o in ori.related(model)])
|
||||
if update:
|
||||
coords = np.array([(1,i+1) for i,x in enumerate(eu)])
|
||||
table = damask.Table(eu,{'Eulers':(3,)})
|
||||
table.add('pos',coords)
|
||||
table.to_ASCII(reference)
|
||||
assert np.allclose(eu,damask.Table.from_ASCII(reference).get('Eulers'))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
def test_disorientation360(self,lattice):
|
||||
R_1 = Orientation(Rotation(),lattice)
|
||||
R_2 = Orientation(damask.Rotation.from_Eulers([360,0,0],degrees=True),lattice)
|
||||
assert np.allclose(R_1.disorientation(R_2).as_matrix(),np.eye(3))
|
||||
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
@pytest.mark.parametrize('angle',[10,20,30,40])
|
||||
def test_average(self,angle,lattice):
|
||||
R_1 = Orientation(Rotation.from_axis_angle([0,0,1,10],degrees=True),lattice)
|
||||
R_2 = Orientation(Rotation.from_axis_angle([0,0,1,angle],degrees=True),lattice)
|
||||
avg_angle = R_1.average(R_2).rotation.as_axis_angle(degrees=True,pair=True)[1]
|
||||
assert np.isclose(avg_angle,10+(angle-10)/2.)
|
||||
|
||||
@pytest.mark.parametrize('lattice',Lattice.lattices)
|
||||
def test_from_average(self,lattice):
|
||||
R_1 = Orientation(Rotation.from_random(),lattice)
|
||||
eqs = [r for r in R_1.equivalent]
|
||||
R_2 = damask.Orientation.from_average(eqs)
|
||||
assert np.allclose(R_1.rotation.quaternion,R_2.rotation.quaternion)
|
||||
|
||||
|
|
|
|||
|
|
@ -153,16 +153,16 @@ class TestResult:
|
|||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
@pytest.mark.parametrize('d',[[1,0,0],[0,1,0],[0,0,1]])
|
||||
def test_add_IPFcolor(self,default,d):
|
||||
default.add_IPFcolor('orientation',d)
|
||||
def test_add_IPF_color(self,default,d):
|
||||
default.add_IPF_color('orientation',d)
|
||||
loc = {'orientation': default.get_dataset_location('orientation'),
|
||||
'color': default.get_dataset_location('IPFcolor_[{} {} {}]'.format(*d))}
|
||||
qu = default.read_dataset(loc['orientation']).view(np.double).reshape(-1,4)
|
||||
crystal_structure = default.get_crystal_structure()
|
||||
in_memory = np.empty((qu.shape[0],3),np.uint8)
|
||||
for i,q in enumerate(qu):
|
||||
o = damask.Orientation(q,crystal_structure).reduced()
|
||||
in_memory[i] = np.uint8(o.IPFcolor(np.array(d))*255)
|
||||
o = damask.Orientation(q,crystal_structure).reduced
|
||||
in_memory[i] = np.uint8(o.IPF_color(np.array(d))*255)
|
||||
in_file = default.read_dataset(loc['color'])
|
||||
assert np.allclose(in_memory,in_file)
|
||||
|
||||
|
|
@ -319,4 +319,4 @@ class TestResult:
|
|||
|
||||
def test_XDMF(self,tmp_path,single_phase):
|
||||
os.chdir(tmp_path)
|
||||
single_phase.write_XDMF
|
||||
single_phase.write_XDMF()
|
||||
|
|
|
|||
|
|
@ -6,94 +6,21 @@ import numpy as np
|
|||
from damask import Rotation
|
||||
from damask import _rotation
|
||||
|
||||
|
||||
|
||||
n = 1100
|
||||
atol=1.e-4
|
||||
scatter=1.e-2
|
||||
|
||||
@pytest.fixture
|
||||
def default():
|
||||
"""A set of n rotations (corner cases and random)."""
|
||||
specials = np.array([
|
||||
[1.0, 0.0, 0.0, 0.0],
|
||||
#----------------------
|
||||
[0.0, 1.0, 0.0, 0.0],
|
||||
[0.0, 0.0, 1.0, 0.0],
|
||||
[0.0, 0.0, 0.0, 1.0],
|
||||
[0.0,-1.0, 0.0, 0.0],
|
||||
[0.0, 0.0,-1.0, 0.0],
|
||||
[0.0, 0.0, 0.0,-1.0],
|
||||
#----------------------
|
||||
[1.0, 1.0, 0.0, 0.0],
|
||||
[1.0, 0.0, 1.0, 0.0],
|
||||
[1.0, 0.0, 0.0, 1.0],
|
||||
[0.0, 1.0, 1.0, 0.0],
|
||||
[0.0, 1.0, 0.0, 1.0],
|
||||
[0.0, 0.0, 1.0, 1.0],
|
||||
#----------------------
|
||||
[1.0,-1.0, 0.0, 0.0],
|
||||
[1.0, 0.0,-1.0, 0.0],
|
||||
[1.0, 0.0, 0.0,-1.0],
|
||||
[0.0, 1.0,-1.0, 0.0],
|
||||
[0.0, 1.0, 0.0,-1.0],
|
||||
[0.0, 0.0, 1.0,-1.0],
|
||||
#----------------------
|
||||
[0.0, 1.0,-1.0, 0.0],
|
||||
[0.0, 1.0, 0.0,-1.0],
|
||||
[0.0, 0.0, 1.0,-1.0],
|
||||
#----------------------
|
||||
[0.0,-1.0,-1.0, 0.0],
|
||||
[0.0,-1.0, 0.0,-1.0],
|
||||
[0.0, 0.0,-1.0,-1.0],
|
||||
#----------------------
|
||||
[1.0, 1.0, 1.0, 0.0],
|
||||
[1.0, 1.0, 0.0, 1.0],
|
||||
[1.0, 0.0, 1.0, 1.0],
|
||||
[1.0,-1.0, 1.0, 0.0],
|
||||
[1.0,-1.0, 0.0, 1.0],
|
||||
[1.0, 0.0,-1.0, 1.0],
|
||||
[1.0, 1.0,-1.0, 0.0],
|
||||
[1.0, 1.0, 0.0,-1.0],
|
||||
[1.0, 0.0, 1.0,-1.0],
|
||||
[1.0,-1.0,-1.0, 0.0],
|
||||
[1.0,-1.0, 0.0,-1.0],
|
||||
[1.0, 0.0,-1.0,-1.0],
|
||||
#----------------------
|
||||
[0.0, 1.0, 1.0, 1.0],
|
||||
[0.0, 1.0,-1.0, 1.0],
|
||||
[0.0, 1.0, 1.0,-1.0],
|
||||
[0.0,-1.0, 1.0, 1.0],
|
||||
[0.0,-1.0,-1.0, 1.0],
|
||||
[0.0,-1.0, 1.0,-1.0],
|
||||
[0.0,-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,-1.0,-1.0],
|
||||
[1.0,-1.0,-1.0,-1.0],
|
||||
])
|
||||
specials /= np.linalg.norm(specials,axis=1).reshape(-1,1)
|
||||
specials_scatter = specials + np.broadcast_to(np.random.rand(4)*scatter,specials.shape)
|
||||
specials_scatter /= np.linalg.norm(specials_scatter,axis=1).reshape(-1,1)
|
||||
specials_scatter[specials_scatter[:,0]<0]*=-1
|
||||
|
||||
return [Rotation.from_quaternion(s) for s in specials] + \
|
||||
[Rotation.from_quaternion(s) for s in specials_scatter] + \
|
||||
[Rotation.from_random() for _ in range(n-len(specials)-len(specials_scatter))]
|
||||
|
||||
@pytest.fixture
|
||||
def reference_dir(reference_dir_base):
|
||||
"""Directory containing reference results."""
|
||||
return os.path.join(reference_dir_base,'Rotation')
|
||||
|
||||
@pytest.fixture
|
||||
def set_of_rotations(set_of_quaternions):
|
||||
return [Rotation.from_quaternion(s) for s in set_of_quaternions]
|
||||
|
||||
|
||||
####################################################################################################
|
||||
# Code below available according to the following conditions on https://github.com/MarDiehl/3Drotations
|
||||
# Code below available according to the following conditions
|
||||
####################################################################################################
|
||||
# Copyright (c) 2017-2019, Martin Diehl/Max-Planck-Institut für Eisenforschung GmbH
|
||||
# Copyright (c) 2013-2014, Marc De Graef/Carnegie Mellon University
|
||||
|
|
@ -203,27 +130,27 @@ def qu2ho(qu):
|
|||
|
||||
|
||||
#---------- Rotation matrix ----------
|
||||
def om2qu(a):
|
||||
trace = a[0,0] + a[1,1] + a[2,2]
|
||||
def om2qu(om):
|
||||
trace = om.trace()
|
||||
if trace > 0:
|
||||
s = 0.5 / np.sqrt(trace+ 1.0)
|
||||
qu = np.array([0.25 / s,( a[2,1] - a[1,2] ) * s,( a[0,2] - a[2,0] ) * s,( a[1,0] - a[0,1] ) * s])
|
||||
qu = np.array([0.25 / s,( om[2,1] - om[1,2] ) * s,( om[0,2] - om[2,0] ) * s,( om[1,0] - om[0,1] ) * s])
|
||||
else:
|
||||
if ( a[0,0] > a[1,1] and a[0,0] > a[2,2] ):
|
||||
s = 2.0 * np.sqrt( 1.0 + a[0,0] - a[1,1] - a[2,2])
|
||||
qu = np.array([ (a[2,1] - a[1,2]) / s,0.25 * s,(a[0,1] + a[1,0]) / s,(a[0,2] + a[2,0]) / s])
|
||||
elif (a[1,1] > a[2,2]):
|
||||
s = 2.0 * np.sqrt( 1.0 + a[1,1] - a[0,0] - a[2,2])
|
||||
qu = np.array([ (a[0,2] - a[2,0]) / s,(a[0,1] + a[1,0]) / s,0.25 * s,(a[1,2] + a[2,1]) / s])
|
||||
if ( om[0,0] > om[1,1] and om[0,0] > om[2,2] ):
|
||||
s = 2.0 * np.sqrt( 1.0 + om[0,0] - om[1,1] - om[2,2])
|
||||
qu = np.array([ (om[2,1] - om[1,2]) / s,0.25 * s,(om[0,1] + om[1,0]) / s,(om[0,2] + om[2,0]) / s])
|
||||
elif (om[1,1] > om[2,2]):
|
||||
s = 2.0 * np.sqrt( 1.0 + om[1,1] - om[0,0] - om[2,2])
|
||||
qu = np.array([ (om[0,2] - om[2,0]) / s,(om[0,1] + om[1,0]) / s,0.25 * s,(om[1,2] + om[2,1]) / s])
|
||||
else:
|
||||
s = 2.0 * np.sqrt( 1.0 + a[2,2] - a[0,0] - a[1,1] )
|
||||
qu = np.array([ (a[1,0] - a[0,1]) / s,(a[0,2] + a[2,0]) / s,(a[1,2] + a[2,1]) / s,0.25 * s])
|
||||
s = 2.0 * np.sqrt( 1.0 + om[2,2] - om[0,0] - om[1,1] )
|
||||
qu = np.array([ (om[1,0] - om[0,1]) / s,(om[0,2] + om[2,0]) / s,(om[1,2] + om[2,1]) / s,0.25 * s])
|
||||
if qu[0]<0: qu*=-1
|
||||
return qu*np.array([1.,_P,_P,_P])
|
||||
|
||||
def om2eu(om):
|
||||
"""Rotation matrix to Bunge-Euler angles."""
|
||||
if not np.isclose(np.abs(om[2,2]),1.0,1.e-9):
|
||||
if not np.isclose(np.abs(om[2,2]),1.0,0.0):
|
||||
zeta = 1.0/np.sqrt(1.0-om[2,2]**2)
|
||||
eu = np.array([np.arctan2(om[2,0]*zeta,-om[2,1]*zeta),
|
||||
np.arccos(om[2,2]),
|
||||
|
|
@ -236,7 +163,6 @@ def om2eu(om):
|
|||
|
||||
def om2ax(om):
|
||||
"""Rotation matrix to axis angle pair."""
|
||||
#return qu2ax(om2qu(om)) # HOTFIX
|
||||
ax=np.empty(4)
|
||||
|
||||
# first get the rotation angle
|
||||
|
|
@ -519,11 +445,6 @@ def mul(me, other):
|
|||
other : numpy.ndarray or Rotation
|
||||
Vector, second or fourth order tensor, or rotation object that is rotated.
|
||||
|
||||
Todo
|
||||
----
|
||||
Document details active/passive)
|
||||
consider rotation of (3,3,3,3)-matrix
|
||||
|
||||
"""
|
||||
if me.quaternion.shape != (4,):
|
||||
raise NotImplementedError('Support for multiple rotations missing')
|
||||
|
|
@ -567,9 +488,9 @@ class TestRotation:
|
|||
(Rotation._qu2ro,Rotation._ro2qu),
|
||||
(Rotation._qu2ho,Rotation._ho2qu),
|
||||
(Rotation._qu2cu,Rotation._cu2qu)])
|
||||
def test_quaternion_internal(self,default,forward,backward):
|
||||
def test_quaternion_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from quaternion and back."""
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_quaternion()
|
||||
o = backward(forward(m))
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -584,9 +505,9 @@ class TestRotation:
|
|||
(Rotation._om2ro,Rotation._ro2om),
|
||||
(Rotation._om2ho,Rotation._ho2om),
|
||||
(Rotation._om2cu,Rotation._cu2om)])
|
||||
def test_matrix_internal(self,default,forward,backward):
|
||||
def test_matrix_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from rotation matrix and back."""
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_matrix()
|
||||
o = backward(forward(m))
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -599,9 +520,9 @@ class TestRotation:
|
|||
(Rotation._eu2ro,Rotation._ro2eu),
|
||||
(Rotation._eu2ho,Rotation._ho2eu),
|
||||
(Rotation._eu2cu,Rotation._cu2eu)])
|
||||
def test_Eulers_internal(self,default,forward,backward):
|
||||
def test_Eulers_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from Euler angles and back."""
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_Eulers()
|
||||
o = backward(forward(m))
|
||||
u = np.array([np.pi*2,np.pi,np.pi*2])
|
||||
|
|
@ -619,9 +540,9 @@ class TestRotation:
|
|||
(Rotation._ax2ro,Rotation._ro2ax),
|
||||
(Rotation._ax2ho,Rotation._ho2ax),
|
||||
(Rotation._ax2cu,Rotation._cu2ax)])
|
||||
def test_axis_angle_internal(self,default,forward,backward):
|
||||
def test_axis_angle_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from axis angle angles pair and back."""
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_axis_angle()
|
||||
o = backward(forward(m))
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -636,10 +557,10 @@ class TestRotation:
|
|||
(Rotation._ro2ax,Rotation._ax2ro),
|
||||
(Rotation._ro2ho,Rotation._ho2ro),
|
||||
(Rotation._ro2cu,Rotation._cu2ro)])
|
||||
def test_Rodrigues_internal(self,default,forward,backward):
|
||||
def test_Rodrigues_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from Rodrigues-Frank vector and back."""
|
||||
cutoff = np.tan(np.pi*.5*(1.-1e-4))
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_Rodrigues()
|
||||
o = backward(forward(m))
|
||||
ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
|
||||
|
|
@ -653,9 +574,9 @@ class TestRotation:
|
|||
(Rotation._ho2ax,Rotation._ax2ho),
|
||||
(Rotation._ho2ro,Rotation._ro2ho),
|
||||
(Rotation._ho2cu,Rotation._cu2ho)])
|
||||
def test_homochoric_internal(self,default,forward,backward):
|
||||
def test_homochoric_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from homochoric vector and back."""
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_homochoric()
|
||||
o = backward(forward(m))
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -668,9 +589,9 @@ class TestRotation:
|
|||
(Rotation._cu2ax,Rotation._ax2cu),
|
||||
(Rotation._cu2ro,Rotation._ro2cu),
|
||||
(Rotation._cu2ho,Rotation._ho2cu)])
|
||||
def test_cubochoric_internal(self,default,forward,backward):
|
||||
def test_cubochoric_internal(self,set_of_rotations,forward,backward):
|
||||
"""Ensure invariance of conversion from cubochoric vector and back."""
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_cubochoric()
|
||||
o = backward(forward(m))
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -684,9 +605,9 @@ class TestRotation:
|
|||
(Rotation._qu2ax,qu2ax),
|
||||
(Rotation._qu2ro,qu2ro),
|
||||
(Rotation._qu2ho,qu2ho)])
|
||||
def test_quaternion_vectorization(self,default,vectorized,single):
|
||||
def test_quaternion_vectorization(self,set_of_quaternions,vectorized,single):
|
||||
"""Check vectorized implementation for quaternion against single point calculation."""
|
||||
qu = np.array([rot.as_quaternion() for rot in default])
|
||||
qu = np.array(set_of_quaternions)
|
||||
vectorized(qu.reshape(qu.shape[0]//2,-1,4))
|
||||
co = vectorized(qu)
|
||||
for q,c in zip(qu,co):
|
||||
|
|
@ -697,9 +618,9 @@ class TestRotation:
|
|||
@pytest.mark.parametrize('vectorized, single',[(Rotation._om2qu,om2qu),
|
||||
(Rotation._om2eu,om2eu),
|
||||
(Rotation._om2ax,om2ax)])
|
||||
def test_matrix_vectorization(self,default,vectorized,single):
|
||||
def test_matrix_vectorization(self,set_of_rotations,vectorized,single):
|
||||
"""Check vectorized implementation for rotation matrix against single point calculation."""
|
||||
om = np.array([rot.as_matrix() for rot in default])
|
||||
om = np.array([rot.as_matrix() for rot in set_of_rotations])
|
||||
vectorized(om.reshape(om.shape[0]//2,-1,3,3))
|
||||
co = vectorized(om)
|
||||
for o,c in zip(om,co):
|
||||
|
|
@ -710,9 +631,9 @@ class TestRotation:
|
|||
(Rotation._eu2om,eu2om),
|
||||
(Rotation._eu2ax,eu2ax),
|
||||
(Rotation._eu2ro,eu2ro)])
|
||||
def test_Eulers_vectorization(self,default,vectorized,single):
|
||||
def test_Eulers_vectorization(self,set_of_rotations,vectorized,single):
|
||||
"""Check vectorized implementation for Euler angles against single point calculation."""
|
||||
eu = np.array([rot.as_Eulers() for rot in default])
|
||||
eu = np.array([rot.as_Eulers() for rot in set_of_rotations])
|
||||
vectorized(eu.reshape(eu.shape[0]//2,-1,3))
|
||||
co = vectorized(eu)
|
||||
for e,c in zip(eu,co):
|
||||
|
|
@ -723,9 +644,9 @@ class TestRotation:
|
|||
(Rotation._ax2om,ax2om),
|
||||
(Rotation._ax2ro,ax2ro),
|
||||
(Rotation._ax2ho,ax2ho)])
|
||||
def test_axis_angle_vectorization(self,default,vectorized,single):
|
||||
def test_axis_angle_vectorization(self,set_of_rotations,vectorized,single):
|
||||
"""Check vectorized implementation for axis angle pair against single point calculation."""
|
||||
ax = np.array([rot.as_axis_angle() for rot in default])
|
||||
ax = np.array([rot.as_axis_angle() for rot in set_of_rotations])
|
||||
vectorized(ax.reshape(ax.shape[0]//2,-1,4))
|
||||
co = vectorized(ax)
|
||||
for a,c in zip(ax,co):
|
||||
|
|
@ -735,9 +656,9 @@ class TestRotation:
|
|||
|
||||
@pytest.mark.parametrize('vectorized, single',[(Rotation._ro2ax,ro2ax),
|
||||
(Rotation._ro2ho,ro2ho)])
|
||||
def test_Rodrigues_vectorization(self,default,vectorized,single):
|
||||
def test_Rodrigues_vectorization(self,set_of_rotations,vectorized,single):
|
||||
"""Check vectorized implementation for Rodrigues-Frank vector against single point calculation."""
|
||||
ro = np.array([rot.as_Rodrigues() for rot in default])
|
||||
ro = np.array([rot.as_Rodrigues() for rot in set_of_rotations])
|
||||
vectorized(ro.reshape(ro.shape[0]//2,-1,4))
|
||||
co = vectorized(ro)
|
||||
for r,c in zip(ro,co):
|
||||
|
|
@ -746,9 +667,9 @@ class TestRotation:
|
|||
|
||||
@pytest.mark.parametrize('vectorized, single',[(Rotation._ho2ax,ho2ax),
|
||||
(Rotation._ho2cu,ho2cu)])
|
||||
def test_homochoric_vectorization(self,default,vectorized,single):
|
||||
def test_homochoric_vectorization(self,set_of_rotations,vectorized,single):
|
||||
"""Check vectorized implementation for homochoric vector against single point calculation."""
|
||||
ho = np.array([rot.as_homochoric() for rot in default])
|
||||
ho = np.array([rot.as_homochoric() for rot in set_of_rotations])
|
||||
vectorized(ho.reshape(ho.shape[0]//2,-1,3))
|
||||
co = vectorized(ho)
|
||||
for h,c in zip(ho,co):
|
||||
|
|
@ -756,9 +677,9 @@ class TestRotation:
|
|||
assert np.allclose(single(h),c) and np.allclose(single(h),vectorized(h))
|
||||
|
||||
@pytest.mark.parametrize('vectorized, single',[(Rotation._cu2ho,cu2ho)])
|
||||
def test_cubochoric_vectorization(self,default,vectorized,single):
|
||||
def test_cubochoric_vectorization(self,set_of_rotations,vectorized,single):
|
||||
"""Check vectorized implementation for cubochoric vector against single point calculation."""
|
||||
cu = np.array([rot.as_cubochoric() for rot in default])
|
||||
cu = np.array([rot.as_cubochoric() for rot in set_of_rotations])
|
||||
vectorized(cu.reshape(cu.shape[0]//2,-1,3))
|
||||
co = vectorized(cu)
|
||||
for u,c in zip(cu,co):
|
||||
|
|
@ -766,8 +687,8 @@ class TestRotation:
|
|||
assert np.allclose(single(u),c) and np.allclose(single(u),vectorized(u))
|
||||
|
||||
@pytest.mark.parametrize('degrees',[True,False])
|
||||
def test_Eulers(self,default,degrees):
|
||||
for rot in default:
|
||||
def test_Eulers(self,set_of_rotations,degrees):
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_quaternion()
|
||||
o = Rotation.from_Eulers(rot.as_Eulers(degrees),degrees).as_quaternion()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -779,9 +700,9 @@ class TestRotation:
|
|||
@pytest.mark.parametrize('P',[1,-1])
|
||||
@pytest.mark.parametrize('normalise',[True,False])
|
||||
@pytest.mark.parametrize('degrees',[True,False])
|
||||
def test_axis_angle(self,default,degrees,normalise,P):
|
||||
def test_axis_angle(self,set_of_rotations,degrees,normalise,P):
|
||||
c = np.array([P*-1,P*-1,P*-1,1.])
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_Eulers()
|
||||
o = Rotation.from_axis_angle(rot.as_axis_angle(degrees)*c,degrees,normalise,P).as_Eulers()
|
||||
u = np.array([np.pi*2,np.pi,np.pi*2])
|
||||
|
|
@ -793,8 +714,8 @@ class TestRotation:
|
|||
print(m,o,rot.as_quaternion())
|
||||
assert ok and (np.zeros(3)-1.e-9 <= o).all() and (o <= np.array([np.pi*2.,np.pi,np.pi*2.])+1.e-9).all()
|
||||
|
||||
def test_matrix(self,default):
|
||||
for rot in default:
|
||||
def test_matrix(self,set_of_rotations):
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_axis_angle()
|
||||
o = Rotation.from_axis_angle(rot.as_axis_angle()).as_axis_angle()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -805,9 +726,9 @@ class TestRotation:
|
|||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
@pytest.mark.parametrize('normalise',[True,False])
|
||||
def test_Rodrigues(self,default,normalise,P):
|
||||
def test_Rodrigues(self,set_of_rotations,normalise,P):
|
||||
c = np.array([P*-1,P*-1,P*-1,1.])
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_matrix()
|
||||
o = Rotation.from_Rodrigues(rot.as_Rodrigues()*c,normalise,P).as_matrix()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -815,9 +736,9 @@ class TestRotation:
|
|||
assert ok and np.isclose(np.linalg.det(o),1.0)
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_homochoric(self,default,P):
|
||||
def test_homochoric(self,set_of_rotations,P):
|
||||
cutoff = np.tan(np.pi*.5*(1.-1e-4))
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_Rodrigues()
|
||||
o = Rotation.from_homochoric(rot.as_homochoric()*P*-1,P).as_Rodrigues()
|
||||
ok = np.allclose(np.clip(m,None,cutoff),np.clip(o,None,cutoff),atol=atol)
|
||||
|
|
@ -826,8 +747,8 @@ class TestRotation:
|
|||
assert ok and np.isclose(np.linalg.norm(o[:3]),1.0)
|
||||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
def test_cubochoric(self,default,P):
|
||||
for rot in default:
|
||||
def test_cubochoric(self,set_of_rotations,P):
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_homochoric()
|
||||
o = Rotation.from_cubochoric(rot.as_cubochoric()*P*-1,P).as_homochoric()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -836,9 +757,9 @@ class TestRotation:
|
|||
|
||||
@pytest.mark.parametrize('P',[1,-1])
|
||||
@pytest.mark.parametrize('accept_homomorph',[True,False])
|
||||
def test_quaternion(self,default,P,accept_homomorph):
|
||||
def test_quaternion(self,set_of_rotations,P,accept_homomorph):
|
||||
c = np.array([1,P*-1,P*-1,P*-1]) * (-1 if accept_homomorph else 1)
|
||||
for rot in default:
|
||||
for rot in set_of_rotations:
|
||||
m = rot.as_cubochoric()
|
||||
o = Rotation.from_quaternion(rot.as_quaternion()*c,accept_homomorph,P).as_cubochoric()
|
||||
ok = np.allclose(m,o,atol=atol)
|
||||
|
|
@ -848,8 +769,8 @@ class TestRotation:
|
|||
assert ok and o.max() < np.pi**(2./3.)*0.5+1.e-9
|
||||
|
||||
@pytest.mark.parametrize('reciprocal',[True,False])
|
||||
def test_basis(self,default,reciprocal):
|
||||
for rot in default:
|
||||
def test_basis(self,set_of_rotations,reciprocal):
|
||||
for rot in set_of_rotations:
|
||||
om = rot.as_matrix() + 0.1*np.eye(3)
|
||||
rot = Rotation.from_basis(om,False,reciprocal=reciprocal)
|
||||
assert np.isclose(np.linalg.det(rot.as_matrix()),1.0)
|
||||
|
|
@ -923,8 +844,8 @@ class TestRotation:
|
|||
@pytest.mark.parametrize('data',[np.random.rand(5,3),
|
||||
np.random.rand(5,3,3),
|
||||
np.random.rand(5,3,3,3,3)])
|
||||
def test_rotate_vectorization(self,default,data):
|
||||
for rot in default:
|
||||
def test_rotate_vectorization(self,set_of_rotations,data):
|
||||
for rot in set_of_rotations:
|
||||
v = rot.broadcast_to((5,)) @ data
|
||||
for i in range(data.shape[0]):
|
||||
print(i-data[i])
|
||||
|
|
@ -978,3 +899,15 @@ class TestRotation:
|
|||
def test_misorientation(self):
|
||||
R = Rotation.from_random()
|
||||
assert np.allclose(R.misorientation(R).as_matrix(),np.eye(3))
|
||||
|
||||
def test_misorientation360(self):
|
||||
R_1 = Rotation()
|
||||
R_2 = Rotation.from_Eulers([360,0,0],degrees=True)
|
||||
assert np.allclose(R_1.misorientation(R_2).as_matrix(),np.eye(3))
|
||||
|
||||
@pytest.mark.parametrize('angle',[10,20,30,40,50,60,70,80,90,100,120])
|
||||
def test_average(self,angle):
|
||||
R_1 = Rotation.from_axis_angle([0,0,1,10],degrees=True)
|
||||
R_2 = Rotation.from_axis_angle([0,0,1,angle],degrees=True)
|
||||
avg_angle = R_1.average(R_2).as_axis_angle(degrees=True,pair=True)[1]
|
||||
assert np.isclose(avg_angle,10+(angle-10)/2.)
|
||||
|
|
|
|||
|
|
@ -50,7 +50,19 @@ module CPFEM
|
|||
end type tNumerics
|
||||
|
||||
type(tNumerics), private :: num
|
||||
|
||||
|
||||
type, private :: tDebugOptions
|
||||
logical :: &
|
||||
basic, &
|
||||
extensive, &
|
||||
selective
|
||||
integer:: &
|
||||
element, &
|
||||
ip
|
||||
end type tDebugOptions
|
||||
|
||||
type(tDebugOptions), private :: debugCPFEM
|
||||
|
||||
public :: &
|
||||
CPFEM_general, &
|
||||
CPFEM_initAll, &
|
||||
|
|
@ -93,7 +105,8 @@ end subroutine CPFEM_initAll
|
|||
subroutine CPFEM_init
|
||||
|
||||
class(tNode), pointer :: &
|
||||
num_commercialFEM
|
||||
num_commercialFEM, &
|
||||
debug_CPFEM
|
||||
|
||||
write(6,'(/,a)') ' <<<+- CPFEM init -+>>>'
|
||||
flush(6)
|
||||
|
|
@ -107,9 +120,18 @@ subroutine CPFEM_init
|
|||
num_commercialFEM => numerics_root%get('commercialFEM',defaultVal=emptyDict)
|
||||
num%iJacoStiffness = num_commercialFEM%get_asInt('ijacostiffness',defaultVal=1)
|
||||
if (num%iJacoStiffness < 1) call IO_error(301,ext_msg='iJacoStiffness')
|
||||
!------------------------------------------------------------------------------
|
||||
|
||||
if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0) then
|
||||
!------------------------------------------------------------------------------
|
||||
! read debug options
|
||||
|
||||
debug_CPFEM => debug_root%get('cpfem',defaultVal=emptyList)
|
||||
debugCPFEM%basic = debug_CPFEM%contains('basic')
|
||||
debugCPFEM%extensive = debug_CPFEM%contains('extensive')
|
||||
debugCPFEM%selective = debug_CPFEM%contains('selective')
|
||||
debugCPFEM%element = debug_root%get_asInt('element',defaultVal = 1)
|
||||
debugCPFEM%ip = debug_root%get_asInt('integrationpoint',defaultVal = 1)
|
||||
|
||||
if(debugCPFEM%basic) then
|
||||
write(6,'(a32,1x,6(i8,1x))') 'CPFEM_cs: ', shape(CPFEM_cs)
|
||||
write(6,'(a32,1x,6(i8,1x))') 'CPFEM_dcsdE: ', shape(CPFEM_dcsdE)
|
||||
write(6,'(a32,1x,6(i8,1x),/)') 'CPFEM_dcsdE_knownGood: ', shape(CPFEM_dcsdE_knownGood)
|
||||
|
|
@ -150,8 +172,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
|
|||
|
||||
elCP = mesh_FEM2DAMASK_elem(elFE)
|
||||
|
||||
if (iand(debug_level(debug_CPFEM), debug_levelBasic) /= 0_pInt &
|
||||
.and. elCP == debug_e .and. ip == debug_i) then
|
||||
if (debugCPFEM%basic .and. elCP == debugCPFEM%element .and. ip == debugCPFEM%ip) then
|
||||
write(6,'(/,a)') '#############################################'
|
||||
write(6,'(a1,a22,1x,i8,a13)') '#','element', elCP, '#'
|
||||
write(6,'(a1,a22,1x,i8,a13)') '#','ip', ip, '#'
|
||||
|
|
@ -189,7 +210,7 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
|
|||
updateJaco = mod(cycleCounter,num%iJacoStiffness) == 0
|
||||
FEsolving_execElem = elCP
|
||||
FEsolving_execIP = ip
|
||||
if (iand(debug_level(debug_CPFEM), debug_levelExtensive) /= 0_pInt) &
|
||||
if (debugCPFEM%extensive) &
|
||||
write(6,'(a,i8,1x,i2)') '<< CPFEM >> calculation for elFE ip ',elFE,ip
|
||||
call materialpoint_stressAndItsTangent(updateJaco, dt)
|
||||
|
||||
|
|
@ -226,9 +247,8 @@ subroutine CPFEM_general(mode, ffn, ffn1, temperature_inp, dt, elFE, ip, cauchyS
|
|||
endif terminalIllness
|
||||
endif validCalculation
|
||||
|
||||
if ((iand(debug_level(debug_CPFEM), debug_levelExtensive) /= 0_pInt) &
|
||||
.and. ((debug_e == elCP .and. debug_i == ip) &
|
||||
.or. .not. iand(debug_level(debug_CPFEM), debug_levelSelective) /= 0_pInt)) then
|
||||
if (debugCPFEM%extensive &
|
||||
.and. ((debugCPFEM%element == elCP .and. debugCPFEM%ip == ip) .or. .not. debugCPFEM%selective)) then
|
||||
write(6,'(a,i8,1x,i2,/,12x,6(f10.3,1x)/)') &
|
||||
'<< CPFEM >> stress/MPa at elFE ip ', elFE, ip, CPFEM_cs(1:6,ip,elCP)*1.0e-6_pReal
|
||||
write(6,'(a,i8,1x,i2,/,6(12x,6(f10.3,1x)/))') &
|
||||
|
|
|
|||
|
|
@ -2,11 +2,10 @@
|
|||
#include <stdio.h>
|
||||
#include <unistd.h>
|
||||
#include <dirent.h>
|
||||
#include <sys/types.h>
|
||||
#include <sys/stat.h>
|
||||
#include <stdio.h>
|
||||
#include <string.h>
|
||||
#include <signal.h>
|
||||
#include <sys/types.h>
|
||||
#include <sys/stat.h>
|
||||
|
||||
/* http://stackoverflow.com/questions/30279228/is-there-an-alternative-to-getcwd-in-fortran-2003-2008 */
|
||||
|
||||
|
|
|
|||
|
|
@ -176,6 +176,7 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
|
|||
use prec
|
||||
use DAMASK_interface
|
||||
use numerics
|
||||
use YAML_types
|
||||
use FEsolving
|
||||
use debug
|
||||
use discretization_marc
|
||||
|
|
@ -252,9 +253,12 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
|
|||
logical, save :: &
|
||||
lastIncConverged = .false., & !< needs description
|
||||
outdatedByNewInc = .false., & !< needs description
|
||||
CPFEM_init_done = .false. !< remember whether init has been done already
|
||||
|
||||
if (iand(debug_level(debug_MARC),debug_LEVELBASIC) /= 0) then
|
||||
CPFEM_init_done = .false., & !< remember whether init has been done already
|
||||
debug_basic = .true.
|
||||
class(tNode), pointer :: &
|
||||
debug_Marc ! pointer to Marc debug options
|
||||
|
||||
if(debug_basic) then
|
||||
write(6,'(a,/,i8,i8,i2)') ' MSC.MARC information on shape of element(2), IP:', m, nn
|
||||
write(6,'(a,2(i1))') ' Jacobian: ', ngens,ngens
|
||||
write(6,'(a,i1)') ' Direct stress: ', ndi
|
||||
|
|
@ -275,6 +279,8 @@ subroutine hypela2(d,g,e,de,s,t,dt,ngens,m,nn,kcus,matus,ndi,nshear,disp, &
|
|||
if (.not. CPFEM_init_done) then
|
||||
CPFEM_init_done = .true.
|
||||
call CPFEM_initAll
|
||||
debug_Marc => debug_root%get('marc',defaultVal=emptyList)
|
||||
debug_basic = debug_Marc%contains('basic')
|
||||
endif
|
||||
|
||||
computationMode = 0 ! save initialization value, since it does not result in any calculation
|
||||
|
|
|
|||
|
|
@ -1 +0,0 @@
|
|||
DAMASK_marc.f90
|
||||
|
|
@ -1 +0,0 @@
|
|||
DAMASK_marc.f90
|
||||
|
|
@ -1 +0,0 @@
|
|||
DAMASK_marc.f90
|
||||
|
|
@ -529,6 +529,8 @@ subroutine IO_error(error_ID,el,ip,g,instance,ext_msg)
|
|||
msg = 'unknown material parameter:'
|
||||
case (211)
|
||||
msg = 'material parameter out of bounds:'
|
||||
case (212)
|
||||
msg = 'nonlocal model not supported'
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! numerics error messages
|
||||
|
|
|
|||
|
|
@ -26,16 +26,8 @@
|
|||
#endif
|
||||
#include "material.f90"
|
||||
#include "lattice.f90"
|
||||
#include "source_thermal_dissipation.f90"
|
||||
#include "source_thermal_externalheat.f90"
|
||||
#include "source_damage_isoBrittle.f90"
|
||||
#include "source_damage_isoDuctile.f90"
|
||||
#include "source_damage_anisoBrittle.f90"
|
||||
#include "source_damage_anisoDuctile.f90"
|
||||
#include "kinematics_cleavage_opening.f90"
|
||||
#include "kinematics_slipplane_opening.f90"
|
||||
#include "kinematics_thermal_expansion.f90"
|
||||
#include "constitutive.f90"
|
||||
#include "constitutive_plastic.f90"
|
||||
#include "constitutive_plastic_none.f90"
|
||||
#include "constitutive_plastic_isotropic.f90"
|
||||
#include "constitutive_plastic_phenopowerlaw.f90"
|
||||
|
|
@ -43,6 +35,17 @@
|
|||
#include "constitutive_plastic_dislotwin.f90"
|
||||
#include "constitutive_plastic_disloUCLA.f90"
|
||||
#include "constitutive_plastic_nonlocal.f90"
|
||||
#include "constitutive_thermal.f90"
|
||||
#include "source_thermal_dissipation.f90"
|
||||
#include "source_thermal_externalheat.f90"
|
||||
#include "kinematics_thermal_expansion.f90"
|
||||
#include "constitutive_damage.f90"
|
||||
#include "source_damage_isoBrittle.f90"
|
||||
#include "source_damage_isoDuctile.f90"
|
||||
#include "source_damage_anisoBrittle.f90"
|
||||
#include "source_damage_anisoDuctile.f90"
|
||||
#include "kinematics_cleavage_opening.f90"
|
||||
#include "kinematics_slipplane_opening.f90"
|
||||
#include "crystallite.f90"
|
||||
#include "thermal_isothermal.f90"
|
||||
#include "thermal_adiabatic.f90"
|
||||
|
|
|
|||
|
|
@ -4,7 +4,6 @@
|
|||
!> @details Reads the material configuration file, where solverJobName.materialConfig takes
|
||||
!! precedence over material.config. Stores the raw strings and the positions of delimiters for the
|
||||
!! parts 'homogenization', 'crystallite', 'phase', 'texture', and 'microstucture'
|
||||
!! Reads numerics.config and debug.config
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module config
|
||||
use prec
|
||||
|
|
@ -24,10 +23,7 @@ module config
|
|||
config_homogenization, &
|
||||
config_texture, &
|
||||
config_crystallite
|
||||
|
||||
type(tPartitionedStringList), public, protected :: &
|
||||
config_debug
|
||||
|
||||
|
||||
character(len=pStringLen), public, protected, allocatable, dimension(:) :: &
|
||||
config_name_phase, & !< name of each phase
|
||||
config_name_homogenization, & !< name of each homogenization
|
||||
|
|
@ -53,11 +49,14 @@ subroutine config_init
|
|||
line, &
|
||||
part
|
||||
character(len=pStringLen), dimension(:), allocatable :: fileContent
|
||||
logical :: fileExists
|
||||
class(tNode), pointer :: &
|
||||
debug_material
|
||||
logical :: fileExists
|
||||
|
||||
write(6,'(/,a)') ' <<<+- config init -+>>>'; flush(6)
|
||||
|
||||
verbose = iand(debug_level(debug_material),debug_levelBasic) /= 0
|
||||
debug_material => debug_root%get('material',defaultVal=emptyList)
|
||||
verbose = debug_material%contains('basic')
|
||||
|
||||
inquire(file=trim(getSolverJobName())//'.materialConfig',exist=fileExists)
|
||||
if(fileExists) then
|
||||
|
|
@ -109,13 +108,6 @@ subroutine config_init
|
|||
if (.not. allocated(config_texture) .or. size(config_texture) < 1) &
|
||||
call IO_error(160,ext_msg='<texture>')
|
||||
|
||||
|
||||
inquire(file='debug.config', exist=fileExists)
|
||||
if (fileExists) then
|
||||
write(6,'(/,a)') ' reading debug.config'; flush(6)
|
||||
fileContent = IO_read_ASCII('debug.config')
|
||||
call parse_debugAndNumericsConfig(config_debug,fileContent)
|
||||
endif
|
||||
|
||||
contains
|
||||
|
||||
|
|
@ -238,23 +230,6 @@ subroutine parse_materialConfig(sectionNames,part,line, &
|
|||
|
||||
end subroutine parse_materialConfig
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief parses the material.config file
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine parse_debugAndNumericsConfig(config_list, &
|
||||
fileContent)
|
||||
|
||||
type(tPartitionedStringList), intent(out) :: config_list
|
||||
character(len=pStringLen), dimension(:), intent(in) :: fileContent
|
||||
integer :: i
|
||||
|
||||
do i = 1, size(fileContent)
|
||||
call config_list%add(trim(adjustl(fileContent(i))))
|
||||
enddo
|
||||
|
||||
end subroutine parse_debugAndNumericsConfig
|
||||
|
||||
end subroutine config_init
|
||||
|
||||
|
||||
|
|
@ -279,9 +254,6 @@ subroutine config_deallocate(what)
|
|||
case('material.config/texture')
|
||||
deallocate(config_texture)
|
||||
|
||||
case('debug.config')
|
||||
call config_debug%free
|
||||
|
||||
case default
|
||||
call IO_error(0,ext_msg='config_deallocate')
|
||||
|
||||
|
|
|
|||
|
|
@ -1,7 +1,7 @@
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
!> @author Franz Roters, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief elasticity, plasticity, internal microstructure state
|
||||
!> @brief elasticity, plasticity, damage & thermal internal microstructure state
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module constitutive
|
||||
use prec
|
||||
|
|
@ -15,16 +15,8 @@ module constitutive
|
|||
use results
|
||||
use lattice
|
||||
use discretization
|
||||
use geometry_plastic_nonlocal
|
||||
use source_thermal_dissipation
|
||||
use source_thermal_externalheat
|
||||
use source_damage_isoBrittle
|
||||
use source_damage_isoDuctile
|
||||
use source_damage_anisoBrittle
|
||||
use source_damage_anisoDuctile
|
||||
use kinematics_cleavage_opening
|
||||
use kinematics_slipplane_opening
|
||||
use kinematics_thermal_expansion
|
||||
use geometry_plastic_nonlocal, only: &
|
||||
geometry_plastic_nonlocal_disable
|
||||
|
||||
implicit none
|
||||
private
|
||||
|
|
@ -35,128 +27,14 @@ module constitutive
|
|||
|
||||
interface
|
||||
|
||||
module subroutine plastic_none_init
|
||||
end subroutine plastic_none_init
|
||||
module subroutine plastic_init
|
||||
end subroutine plastic_init
|
||||
|
||||
module subroutine plastic_isotropic_init
|
||||
end subroutine plastic_isotropic_init
|
||||
module subroutine damage_init
|
||||
end subroutine damage_init
|
||||
|
||||
module subroutine plastic_phenopowerlaw_init
|
||||
end subroutine plastic_phenopowerlaw_init
|
||||
|
||||
module subroutine plastic_kinehardening_init
|
||||
end subroutine plastic_kinehardening_init
|
||||
|
||||
module subroutine plastic_dislotwin_init
|
||||
end subroutine plastic_dislotwin_init
|
||||
|
||||
module subroutine plastic_disloUCLA_init
|
||||
end subroutine plastic_disloUCLA_init
|
||||
|
||||
module subroutine plastic_nonlocal_init
|
||||
end subroutine plastic_nonlocal_init
|
||||
|
||||
|
||||
module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_isotropic_LpAndItsTangent
|
||||
|
||||
pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_phenopowerlaw_LpAndItsTangent
|
||||
|
||||
pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_kinehardening_LpAndItsTangent
|
||||
|
||||
module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_dislotwin_LpAndItsTangent
|
||||
|
||||
pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_disloUCLA_LpAndItsTangent
|
||||
|
||||
module subroutine plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
|
||||
Mp,Temperature,instance,of,ip,el)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
real(pReal), intent(in) :: &
|
||||
Temperature
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
end subroutine plastic_nonlocal_LpAndItsTangent
|
||||
|
||||
|
||||
module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Li !< inleastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLi_dMi !< derivative of Li with respect to Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mi !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_isotropic_LiAndItsTangent
|
||||
module subroutine thermal_init
|
||||
end subroutine thermal_init
|
||||
|
||||
|
||||
module subroutine plastic_isotropic_dotState(Mp,instance,of)
|
||||
|
|
@ -204,8 +82,8 @@ module constitutive
|
|||
end subroutine plastic_disloUCLA_dotState
|
||||
|
||||
module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
|
||||
instance,of,ip,el)
|
||||
real(pReal), dimension(3,3), intent(in) ::&
|
||||
instance,of,ip,el)
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< MandelStress
|
||||
real(pReal), dimension(3,3,homogenization_maxNgrains,discretization_nIP,discretization_nElem), intent(in) :: &
|
||||
F, & !< deformation gradient
|
||||
|
|
@ -220,31 +98,136 @@ module constitutive
|
|||
el !< current element number
|
||||
end subroutine plastic_nonlocal_dotState
|
||||
|
||||
|
||||
module subroutine source_damage_anisoBrittle_dotState(S, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
S
|
||||
end subroutine source_damage_anisoBrittle_dotState
|
||||
|
||||
module subroutine plastic_dislotwin_dependentState(T,instance,of)
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
module subroutine source_damage_anisoDuctile_dotState(ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
end subroutine source_damage_anisoDuctile_dotState
|
||||
|
||||
module subroutine source_damage_isoDuctile_dotState(ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
end subroutine source_damage_isoDuctile_dotState
|
||||
|
||||
module subroutine source_thermal_externalheat_dotState(phase, of)
|
||||
integer, intent(in) :: &
|
||||
phase, &
|
||||
of
|
||||
real(pReal), intent(in) :: &
|
||||
end subroutine source_thermal_externalheat_dotState
|
||||
|
||||
module subroutine constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(in) :: &
|
||||
phi !< damage parameter
|
||||
real(pReal), intent(inout) :: &
|
||||
phiDot, &
|
||||
dPhiDot_dPhi
|
||||
end subroutine constitutive_damage_getRateAndItsTangents
|
||||
|
||||
module subroutine constitutive_thermal_getRateAndItsTangents(TDot, dTDot_dT, T, S, Lp, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
end subroutine plastic_dislotwin_dependentState
|
||||
real(pReal), intent(in), dimension(:,:,:,:,:) :: &
|
||||
S, & !< current 2nd Piola Kitchoff stress vector
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), intent(inout) :: &
|
||||
TDot, &
|
||||
dTDot_dT
|
||||
end subroutine constitutive_thermal_getRateAndItsTangents
|
||||
|
||||
module subroutine plastic_disloUCLA_dependentState(instance,of)
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_disloUCLA_dependentState
|
||||
module function plastic_dislotwin_homogenizedC(ipc,ip,el) result(homogenizedC)
|
||||
real(pReal), dimension(6,6) :: &
|
||||
homogenizedC
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
end function plastic_dislotwin_homogenizedC
|
||||
|
||||
module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
F, &
|
||||
Fp
|
||||
pure module function kinematics_thermal_expansion_initialStrain(homog,phase,offset) result(initialStrain)
|
||||
integer, intent(in) :: &
|
||||
phase, &
|
||||
homog, &
|
||||
offset
|
||||
real(pReal), dimension(3,3) :: &
|
||||
initialStrain
|
||||
end function kinematics_thermal_expansion_initialStrain
|
||||
|
||||
module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of, &
|
||||
ip, &
|
||||
el
|
||||
end subroutine plastic_nonlocal_dependentState
|
||||
i, &
|
||||
e
|
||||
type(rotation), dimension(1,discretization_nIP,discretization_nElem), intent(in) :: &
|
||||
orientation !< crystal orientation
|
||||
end subroutine plastic_nonlocal_updateCompatibility
|
||||
|
||||
module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Li !< inleastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLi_dMi !< derivative of Li with respect to Mandel stress
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mi !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_isotropic_LiAndItsTangent
|
||||
|
||||
module subroutine kinematics_cleavage_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< grain number
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
S
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
Ld !< damage velocity gradient
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
|
||||
end subroutine kinematics_cleavage_opening_LiAndItsTangent
|
||||
|
||||
module subroutine kinematics_slipplane_opening_LiAndItsTangent(Ld, dLd_dTstar, S, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< grain number
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
S
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
Ld !< damage velocity gradient
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dLd_dTstar !< derivative of Ld with respect to Tstar (4th-order tensor)
|
||||
end subroutine kinematics_slipplane_opening_LiAndItsTangent
|
||||
|
||||
module subroutine kinematics_thermal_expansion_LiAndItsTangent(Li, dLi_dTstar, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< grain number
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
Li !< thermal velocity gradient
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dLi_dTstar !< derivative of Li with respect to Tstar (4th-order tensor defined to be zero)
|
||||
end subroutine kinematics_thermal_expansion_LiAndItsTangent
|
||||
|
||||
|
||||
module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
|
||||
|
|
@ -265,110 +248,115 @@ module constitutive
|
|||
el
|
||||
end subroutine plastic_nonlocal_deltaState
|
||||
|
||||
|
||||
module function plastic_dislotwin_homogenizedC(ipc,ip,el) result(homogenizedC)
|
||||
real(pReal), dimension(6,6) :: &
|
||||
homogenizedC
|
||||
integer, intent(in) :: &
|
||||
module subroutine source_damage_isoBrittle_deltaState(C, Fe, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
end function plastic_dislotwin_homogenizedC
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Fe
|
||||
real(pReal), intent(in), dimension(6,6) :: &
|
||||
C
|
||||
end subroutine source_damage_isoBrittle_deltaState
|
||||
|
||||
module subroutine plastic_nonlocal_updateCompatibility(orientation,instance,i,e)
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
i, &
|
||||
e
|
||||
type(rotation), dimension(1,discretization_nIP,discretization_nElem), intent(in) :: &
|
||||
orientation !< crystal orientation
|
||||
end subroutine plastic_nonlocal_updateCompatibility
|
||||
|
||||
|
||||
module subroutine plastic_isotropic_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_isotropic_results
|
||||
|
||||
module subroutine plastic_phenopowerlaw_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_phenopowerlaw_results
|
||||
|
||||
module subroutine plastic_kinehardening_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_kinehardening_results
|
||||
|
||||
module subroutine plastic_dislotwin_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_dislotwin_results
|
||||
|
||||
module subroutine plastic_disloUCLA_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_disloUCLA_results
|
||||
|
||||
module subroutine plastic_nonlocal_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_nonlocal_results
|
||||
module subroutine plastic_results
|
||||
end subroutine plastic_results
|
||||
|
||||
module subroutine damage_results
|
||||
end subroutine damage_results
|
||||
|
||||
end interface
|
||||
|
||||
interface constitutive_LpAndItsTangents
|
||||
|
||||
module subroutine constitutive_plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
|
||||
S, Fi, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
S, & !< 2nd Piola-Kirchhoff stress
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dLp_dS, &
|
||||
dLp_dFi !< derivative of Lp with respect to Fi
|
||||
end subroutine constitutive_plastic_LpAndItsTangents
|
||||
|
||||
end interface constitutive_LpAndItsTangents
|
||||
|
||||
|
||||
interface constitutive_dependentState
|
||||
|
||||
module subroutine constitutive_plastic_dependentState(F, Fp, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
F, & !< elastic deformation gradient
|
||||
Fp !< plastic deformation gradient
|
||||
end subroutine constitutive_plastic_dependentState
|
||||
|
||||
end interface constitutive_dependentState
|
||||
|
||||
|
||||
type :: tDebugOptions
|
||||
logical :: &
|
||||
basic, &
|
||||
extensive, &
|
||||
selective
|
||||
integer :: &
|
||||
element, &
|
||||
ip, &
|
||||
grain
|
||||
end type tDebugOptions
|
||||
|
||||
type(tDebugOptions) :: debugConstitutive
|
||||
|
||||
public :: &
|
||||
plastic_nonlocal_updateCompatibility, &
|
||||
constitutive_init, &
|
||||
constitutive_homogenizedC, &
|
||||
constitutive_dependentState, &
|
||||
constitutive_LpAndItsTangents, &
|
||||
constitutive_dependentState, &
|
||||
constitutive_LiAndItsTangents, &
|
||||
constitutive_initialFi, &
|
||||
constitutive_SandItsTangents, &
|
||||
constitutive_collectDotState, &
|
||||
constitutive_deltaState, &
|
||||
plastic_nonlocal_updateCompatibility, &
|
||||
constitutive_damage_getRateAndItsTangents, &
|
||||
constitutive_thermal_getRateAndItsTangents, &
|
||||
constitutive_results
|
||||
|
||||
contains
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief allocates arrays pointing to array of the various constitutive modules
|
||||
!> @brief Initialze constitutive models for individual physics
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine constitutive_init
|
||||
|
||||
integer :: &
|
||||
ph, & !< counter in phase loop
|
||||
s !< counter in source loop
|
||||
class (tNode), pointer :: &
|
||||
debug_constitutive
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialized plasticity
|
||||
if (any(phase_plasticity == PLASTICITY_NONE_ID)) call plastic_none_init
|
||||
if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID)) call plastic_isotropic_init
|
||||
if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init
|
||||
if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init
|
||||
if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID)) call plastic_dislotwin_init
|
||||
if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID)) call plastic_disloucla_init
|
||||
if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
|
||||
call plastic_nonlocal_init
|
||||
else
|
||||
call geometry_plastic_nonlocal_disable
|
||||
endif
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize source mechanisms
|
||||
if (any(phase_source == SOURCE_thermal_dissipation_ID)) call source_thermal_dissipation_init
|
||||
if (any(phase_source == SOURCE_thermal_externalheat_ID)) call source_thermal_externalheat_init
|
||||
if (any(phase_source == SOURCE_damage_isoBrittle_ID)) call source_damage_isoBrittle_init
|
||||
if (any(phase_source == SOURCE_damage_isoDuctile_ID)) call source_damage_isoDuctile_init
|
||||
if (any(phase_source == SOURCE_damage_anisoBrittle_ID)) call source_damage_anisoBrittle_init
|
||||
if (any(phase_source == SOURCE_damage_anisoDuctile_ID)) call source_damage_anisoDuctile_init
|
||||
debug_constitutive => debug_root%get('constitutive', defaultVal=emptyList)
|
||||
debugConstitutive%basic = debug_constitutive%contains('basic')
|
||||
debugConstitutive%extensive = debug_constitutive%contains('extensive')
|
||||
debugConstitutive%selective = debug_constitutive%contains('selective')
|
||||
debugConstitutive%element = debug_root%get_asInt('element',defaultVal = 1)
|
||||
debugConstitutive%ip = debug_root%get_asInt('integrationpoint',defaultVal = 1)
|
||||
debugConstitutive%grain = debug_root%get_asInt('grain',defaultVal = 1)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize kinematic mechanisms
|
||||
if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID)) call kinematics_cleavage_opening_init
|
||||
if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init
|
||||
if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init
|
||||
|
||||
call plastic_init
|
||||
call damage_init
|
||||
call thermal_init
|
||||
|
||||
write(6,'(/,a)') ' <<<+- constitutive init -+>>>'; flush(6)
|
||||
|
||||
|
|
@ -382,8 +370,7 @@ subroutine constitutive_init
|
|||
sourceState(ph)%p(s)%partionedState0 = sourceState(ph)%p(s)%state0
|
||||
sourceState(ph)%p(s)%state = sourceState(ph)%p(s)%partionedState0
|
||||
end forall
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! determine max size of source state
|
||||
|
||||
constitutive_source_maxSizeDotState = max(constitutive_source_maxSizeDotState, &
|
||||
maxval(sourceState(ph)%p%sizeDotState))
|
||||
enddo PhaseLoop2
|
||||
|
|
@ -391,134 +378,29 @@ subroutine constitutive_init
|
|||
|
||||
end subroutine constitutive_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief returns the homogenize elasticity matrix
|
||||
!> ToDo: homogenizedC66 would be more consistent
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
function constitutive_homogenizedC(ipc,ip,el)
|
||||
|
||||
real(pReal), dimension(6,6) :: constitutive_homogenizedC
|
||||
integer, intent(in) :: &
|
||||
real(pReal), dimension(6,6) :: &
|
||||
constitutive_homogenizedC
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
|
||||
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticityType
|
||||
constitutive_homogenizedC = plastic_dislotwin_homogenizedC(ipc,ip,el)
|
||||
constitutive_homogenizedC = plastic_dislotwin_homogenizedC(ipc,ip,el)
|
||||
case default plasticityType
|
||||
constitutive_homogenizedC = lattice_C66(1:6,1:6,material_phaseAt(ipc,el))
|
||||
constitutive_homogenizedC = lattice_C66(1:6,1:6,material_phaseAt(ipc,el))
|
||||
end select plasticityType
|
||||
|
||||
end function constitutive_homogenizedC
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calls microstructure function of the different constitutive models
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine constitutive_dependentState(F, Fp, ipc, ip, el)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
F, & !< elastic deformation gradient
|
||||
Fp !< plastic deformation gradient
|
||||
integer :: &
|
||||
ho, & !< homogenization
|
||||
tme, & !< thermal member position
|
||||
instance, of
|
||||
|
||||
ho = material_homogenizationAt(el)
|
||||
tme = thermalMapping(ho)%p(ip,el)
|
||||
of = material_phasememberAt(ipc,ip,el)
|
||||
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
|
||||
|
||||
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticityType
|
||||
call plastic_dislotwin_dependentState(temperature(ho)%p(tme),instance,of)
|
||||
case (PLASTICITY_DISLOUCLA_ID) plasticityType
|
||||
call plastic_disloUCLA_dependentState(instance,of)
|
||||
case (PLASTICITY_NONLOCAL_ID) plasticityType
|
||||
call plastic_nonlocal_dependentState (F,Fp,instance,of,ip,el)
|
||||
end select plasticityType
|
||||
|
||||
end subroutine constitutive_dependentState
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief contains the constitutive equation for calculating the velocity gradient
|
||||
! ToDo: Discuss whether it makes sense if crystallite handles the configuration conversion, i.e.
|
||||
! Mp in, dLp_dMp out
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine constitutive_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
|
||||
S, Fi, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
S, & !< 2nd Piola-Kirchhoff stress
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dLp_dS, &
|
||||
dLp_dFi !< derivative of Lp with respect to Fi
|
||||
real(pReal), dimension(3,3,3,3) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to Mandel stress
|
||||
real(pReal), dimension(3,3) :: &
|
||||
Mp !< Mandel stress work conjugate with Lp
|
||||
integer :: &
|
||||
ho, & !< homogenization
|
||||
tme !< thermal member position
|
||||
integer :: &
|
||||
i, j, instance, of
|
||||
|
||||
ho = material_homogenizationAt(el)
|
||||
tme = thermalMapping(ho)%p(ip,el)
|
||||
|
||||
Mp = matmul(matmul(transpose(Fi),Fi),S)
|
||||
of = material_phasememberAt(ipc,ip,el)
|
||||
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
|
||||
|
||||
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
|
||||
|
||||
case (PLASTICITY_NONE_ID) plasticityType
|
||||
Lp = 0.0_pReal
|
||||
dLp_dMp = 0.0_pReal
|
||||
|
||||
case (PLASTICITY_ISOTROPIC_ID) plasticityType
|
||||
call plastic_isotropic_LpAndItsTangent (Lp,dLp_dMp,Mp,instance,of)
|
||||
|
||||
case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
|
||||
call plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
|
||||
case (PLASTICITY_KINEHARDENING_ID) plasticityType
|
||||
call plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
|
||||
case (PLASTICITY_NONLOCAL_ID) plasticityType
|
||||
call plastic_nonlocal_LpAndItsTangent (Lp,dLp_dMp,Mp, temperature(ho)%p(tme),instance,of,ip,el)
|
||||
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticityType
|
||||
call plastic_dislotwin_LpAndItsTangent (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
|
||||
|
||||
case (PLASTICITY_DISLOUCLA_ID) plasticityType
|
||||
call plastic_disloucla_LpAndItsTangent (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
|
||||
|
||||
end select plasticityType
|
||||
|
||||
do i=1,3; do j=1,3
|
||||
dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
|
||||
matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
|
||||
dLp_dS(i,j,1:3,1:3) = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3)) ! ToDo: @PS: why not: dLp_dMp:(FiT Fi)
|
||||
enddo; enddo
|
||||
|
||||
end subroutine constitutive_LpAndItsTangents
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief contains the constitutive equation for calculating the velocity gradient
|
||||
! ToDo: MD: S is Mi?
|
||||
|
|
@ -714,7 +596,7 @@ function constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip, el
|
|||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el, & !< element
|
||||
el, & !< element
|
||||
phase, &
|
||||
of
|
||||
real(pReal), intent(in) :: &
|
||||
|
|
@ -769,7 +651,7 @@ function constitutive_collectDotState(S, FArray, Fi, FpArray, subdt, ipc, ip, el
|
|||
sourceType: select case (phase_source(i,phase))
|
||||
|
||||
case (SOURCE_damage_anisoBrittle_ID) sourceType
|
||||
call source_damage_anisoBrittle_dotState (S, ipc, ip, el) !< correct stress?
|
||||
call source_damage_anisoBrittle_dotState (S, ipc, ip, el) ! correct stress?
|
||||
|
||||
case (SOURCE_damage_isoDuctile_ID) sourceType
|
||||
call source_damage_isoDuctile_dotState ( ipc, ip, el)
|
||||
|
|
@ -872,37 +754,8 @@ end function constitutive_deltaState
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine constitutive_results
|
||||
|
||||
integer :: p
|
||||
character(len=pStringLen) :: group
|
||||
do p=1,size(config_name_phase)
|
||||
group = trim('current/constituent')//'/'//trim(config_name_phase(p))
|
||||
call results_closeGroup(results_addGroup(group))
|
||||
|
||||
group = trim(group)//'/plastic'
|
||||
|
||||
call results_closeGroup(results_addGroup(group))
|
||||
select case(phase_plasticity(p))
|
||||
|
||||
case(PLASTICITY_ISOTROPIC_ID)
|
||||
call plastic_isotropic_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_PHENOPOWERLAW_ID)
|
||||
call plastic_phenopowerlaw_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_KINEHARDENING_ID)
|
||||
call plastic_kinehardening_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_DISLOTWIN_ID)
|
||||
call plastic_dislotwin_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_DISLOUCLA_ID)
|
||||
call plastic_disloUCLA_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_NONLOCAL_ID)
|
||||
call plastic_nonlocal_results(phase_plasticityInstance(p),group)
|
||||
end select
|
||||
|
||||
enddo
|
||||
call plastic_results
|
||||
call damage_results
|
||||
|
||||
end subroutine constitutive_results
|
||||
|
||||
|
|
|
|||
|
|
@ -0,0 +1,202 @@
|
|||
!----------------------------------------------------------------------------------------------------
|
||||
!> @brief internal microstructure state for all damage sources and kinematics constitutive models
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) constitutive_damage
|
||||
|
||||
interface
|
||||
|
||||
module subroutine source_damage_anisoBrittle_init
|
||||
end subroutine source_damage_anisoBrittle_init
|
||||
|
||||
module subroutine source_damage_anisoDuctile_init
|
||||
end subroutine source_damage_anisoDuctile_init
|
||||
|
||||
module subroutine source_damage_isoBrittle_init
|
||||
end subroutine source_damage_isoBrittle_init
|
||||
|
||||
module subroutine source_damage_isoDuctile_init
|
||||
end subroutine source_damage_isoDuctile_init
|
||||
|
||||
module subroutine kinematics_cleavage_opening_init
|
||||
end subroutine kinematics_cleavage_opening_init
|
||||
|
||||
module subroutine kinematics_slipplane_opening_init
|
||||
end subroutine kinematics_slipplane_opening_init
|
||||
|
||||
|
||||
module subroutine source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
integer, intent(in) :: &
|
||||
phase, & !< phase ID of element
|
||||
constituent !< position of element within its phase instance
|
||||
real(pReal), intent(in) :: &
|
||||
phi !< damage parameter
|
||||
real(pReal), intent(out) :: &
|
||||
localphiDot, &
|
||||
dLocalphiDot_dPhi
|
||||
end subroutine source_damage_anisoBrittle_getRateAndItsTangent
|
||||
|
||||
module subroutine source_damage_anisoDuctile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
integer, intent(in) :: &
|
||||
phase, & !< phase ID of element
|
||||
constituent !< position of element within its phase instance
|
||||
real(pReal), intent(in) :: &
|
||||
phi !< damage parameter
|
||||
real(pReal), intent(out) :: &
|
||||
localphiDot, &
|
||||
dLocalphiDot_dPhi
|
||||
end subroutine source_damage_anisoDuctile_getRateAndItsTangent
|
||||
|
||||
module subroutine source_damage_isoBrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
integer, intent(in) :: &
|
||||
phase, & !< phase ID of element
|
||||
constituent !< position of element within its phase instance
|
||||
real(pReal), intent(in) :: &
|
||||
phi !< damage parameter
|
||||
real(pReal), intent(out) :: &
|
||||
localphiDot, &
|
||||
dLocalphiDot_dPhi
|
||||
end subroutine source_damage_isoBrittle_getRateAndItsTangent
|
||||
|
||||
module subroutine source_damage_isoDuctile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
integer, intent(in) :: &
|
||||
phase, & !< phase ID of element
|
||||
constituent !< position of element within its phase instance
|
||||
real(pReal), intent(in) :: &
|
||||
phi !< damage parameter
|
||||
real(pReal), intent(out) :: &
|
||||
localphiDot, &
|
||||
dLocalphiDot_dPhi
|
||||
end subroutine source_damage_isoDuctile_getRateAndItsTangent
|
||||
|
||||
module subroutine source_damage_anisoBrittle_results(phase,group)
|
||||
integer, intent(in) :: phase
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine source_damage_anisoBrittle_results
|
||||
|
||||
module subroutine source_damage_anisoDuctile_results(phase,group)
|
||||
integer, intent(in) :: phase
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine source_damage_anisoDuctile_results
|
||||
|
||||
module subroutine source_damage_isoBrittle_results(phase,group)
|
||||
integer, intent(in) :: phase
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine source_damage_isoBrittle_results
|
||||
|
||||
module subroutine source_damage_isoDuctile_results(phase,group)
|
||||
integer, intent(in) :: phase
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine source_damage_isoDuctile_results
|
||||
|
||||
end interface
|
||||
|
||||
contains
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief initialize damage sources and kinematics mechanism
|
||||
!----------------------------------------------------------------------------------------------
|
||||
module subroutine damage_init
|
||||
|
||||
! initialize source mechanisms
|
||||
if (any(phase_source == SOURCE_damage_isoBrittle_ID)) call source_damage_isoBrittle_init
|
||||
if (any(phase_source == SOURCE_damage_isoDuctile_ID)) call source_damage_isoDuctile_init
|
||||
if (any(phase_source == SOURCE_damage_anisoBrittle_ID)) call source_damage_anisoBrittle_init
|
||||
if (any(phase_source == SOURCE_damage_anisoDuctile_ID)) call source_damage_anisoDuctile_init
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! initialize kinematic mechanisms
|
||||
if (any(phase_kinematics == KINEMATICS_cleavage_opening_ID)) call kinematics_cleavage_opening_init
|
||||
if (any(phase_kinematics == KINEMATICS_slipplane_opening_ID)) call kinematics_slipplane_opening_init
|
||||
|
||||
end subroutine damage_init
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief returns local part of nonlocal damage driving force
|
||||
!----------------------------------------------------------------------------------------------
|
||||
module subroutine constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(in) :: &
|
||||
phi !< damage parameter
|
||||
real(pReal), intent(inout) :: &
|
||||
phiDot, &
|
||||
dPhiDot_dPhi
|
||||
|
||||
real(pReal) :: &
|
||||
localphiDot, &
|
||||
dLocalphiDot_dPhi
|
||||
integer :: &
|
||||
phase, &
|
||||
grain, &
|
||||
source, &
|
||||
constituent
|
||||
|
||||
phiDot = 0.0_pReal
|
||||
dPhiDot_dPhi = 0.0_pReal
|
||||
|
||||
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
|
||||
phase = material_phaseAt(grain,el)
|
||||
constituent = material_phasememberAt(grain,ip,el)
|
||||
do source = 1, phase_Nsources(phase)
|
||||
select case(phase_source(source,phase))
|
||||
case (SOURCE_damage_isoBrittle_ID)
|
||||
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_isoDuctile_ID)
|
||||
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_anisoBrittle_ID)
|
||||
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_anisoDuctile_ID)
|
||||
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case default
|
||||
localphiDot = 0.0_pReal
|
||||
dLocalphiDot_dPhi = 0.0_pReal
|
||||
|
||||
end select
|
||||
phiDot = phiDot + localphiDot
|
||||
dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine constitutive_damage_getRateAndItsTangents
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief writes damage sources resultsvto HDF5 output file
|
||||
!----------------------------------------------------------------------------------------------
|
||||
module subroutine damage_results
|
||||
|
||||
integer :: p,i
|
||||
character(len=pStringLen) :: group
|
||||
|
||||
do p = 1, size(config_name_phase)
|
||||
sourceLoop: do i = 1, phase_Nsources(p)
|
||||
group = trim('current/constituent')//'/'//trim(config_name_phase(p))
|
||||
group = trim(group)//'/sources'
|
||||
call results_closeGroup(results_addGroup(group))
|
||||
|
||||
sourceType: select case (phase_source(i,p))
|
||||
|
||||
case (SOURCE_damage_anisoBrittle_ID) sourceType
|
||||
call source_damage_anisoBrittle_results(p,group)
|
||||
case (SOURCE_damage_anisoDuctile_ID) sourceType
|
||||
call source_damage_anisoDuctile_results(p,group)
|
||||
case (SOURCE_damage_isoBrittle_ID) sourceType
|
||||
call source_damage_isoBrittle_results(p,group)
|
||||
case (SOURCE_damage_isoDuctile_ID) sourceType
|
||||
call source_damage_isoDuctile_results(p,group)
|
||||
end select sourceType
|
||||
|
||||
enddo SourceLoop
|
||||
enddo
|
||||
|
||||
end subroutine damage_results
|
||||
|
||||
|
||||
end submodule constitutive_damage
|
||||
|
|
@ -0,0 +1,348 @@
|
|||
!----------------------------------------------------------------------------------------------------
|
||||
!> @brief internal microstructure state for all plasticity constitutive models
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) constitutive_plastic
|
||||
|
||||
interface
|
||||
|
||||
module subroutine plastic_none_init
|
||||
end subroutine plastic_none_init
|
||||
|
||||
module subroutine plastic_isotropic_init
|
||||
end subroutine plastic_isotropic_init
|
||||
|
||||
module subroutine plastic_phenopowerlaw_init
|
||||
end subroutine plastic_phenopowerlaw_init
|
||||
|
||||
module subroutine plastic_kinehardening_init
|
||||
end subroutine plastic_kinehardening_init
|
||||
|
||||
module subroutine plastic_dislotwin_init
|
||||
end subroutine plastic_dislotwin_init
|
||||
|
||||
module subroutine plastic_disloUCLA_init
|
||||
end subroutine plastic_disloUCLA_init
|
||||
|
||||
module subroutine plastic_nonlocal_init
|
||||
end subroutine plastic_nonlocal_init
|
||||
|
||||
|
||||
module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_isotropic_LpAndItsTangent
|
||||
|
||||
pure module subroutine plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_phenopowerlaw_LpAndItsTangent
|
||||
|
||||
pure module subroutine plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_kinehardening_LpAndItsTangent
|
||||
|
||||
module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_dislotwin_LpAndItsTangent
|
||||
|
||||
pure module subroutine plastic_disloUCLA_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_disloUCLA_LpAndItsTangent
|
||||
|
||||
module subroutine plastic_nonlocal_LpAndItsTangent(Lp,dLp_dMp, &
|
||||
Mp,Temperature,instance,of,ip,el)
|
||||
real(pReal), dimension(3,3), intent(out) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), dimension(3,3,3,3), intent(out) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to the Mandel stress
|
||||
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
Mp !< Mandel stress
|
||||
real(pReal), intent(in) :: &
|
||||
Temperature
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
end subroutine plastic_nonlocal_LpAndItsTangent
|
||||
|
||||
|
||||
module subroutine plastic_dislotwin_dependentState(T,instance,of)
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
end subroutine plastic_dislotwin_dependentState
|
||||
|
||||
module subroutine plastic_disloUCLA_dependentState(instance,of)
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of
|
||||
end subroutine plastic_disloUCLA_dependentState
|
||||
|
||||
module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
|
||||
real(pReal), dimension(3,3), intent(in) :: &
|
||||
F, & !< deformation gradient
|
||||
Fp !< plastic deformation gradient
|
||||
integer, intent(in) :: &
|
||||
instance, &
|
||||
of, &
|
||||
ip, & !< current integration point
|
||||
el !< current element number
|
||||
end subroutine plastic_nonlocal_dependentState
|
||||
|
||||
module subroutine plastic_isotropic_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_isotropic_results
|
||||
|
||||
module subroutine plastic_phenopowerlaw_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_phenopowerlaw_results
|
||||
|
||||
module subroutine plastic_kinehardening_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_kinehardening_results
|
||||
|
||||
module subroutine plastic_dislotwin_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_dislotwin_results
|
||||
|
||||
module subroutine plastic_disloUCLA_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_disloUCLA_results
|
||||
|
||||
module subroutine plastic_nonlocal_results(instance,group)
|
||||
integer, intent(in) :: instance
|
||||
character(len=*), intent(in) :: group
|
||||
end subroutine plastic_nonlocal_results
|
||||
|
||||
|
||||
end interface
|
||||
|
||||
|
||||
contains
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief Initialize constitutive models for plasticity
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine plastic_init
|
||||
|
||||
if (any(phase_plasticity == PLASTICITY_NONE_ID)) call plastic_none_init
|
||||
if (any(phase_plasticity == PLASTICITY_ISOTROPIC_ID)) call plastic_isotropic_init
|
||||
if (any(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)) call plastic_phenopowerlaw_init
|
||||
if (any(phase_plasticity == PLASTICITY_KINEHARDENING_ID)) call plastic_kinehardening_init
|
||||
if (any(phase_plasticity == PLASTICITY_DISLOTWIN_ID)) call plastic_dislotwin_init
|
||||
if (any(phase_plasticity == PLASTICITY_DISLOUCLA_ID)) call plastic_disloucla_init
|
||||
if (any(phase_plasticity == PLASTICITY_NONLOCAL_ID)) then
|
||||
call plastic_nonlocal_init
|
||||
else
|
||||
call geometry_plastic_nonlocal_disable
|
||||
endif
|
||||
|
||||
end subroutine plastic_init
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief calls microstructure function of the different plasticity constitutive models
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine constitutive_plastic_dependentState(F, Fp, ipc, ip, el)
|
||||
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
F, & !< elastic deformation gradient
|
||||
Fp !< plastic deformation gradient
|
||||
|
||||
integer :: &
|
||||
ho, & !< homogenization
|
||||
tme, & !< thermal member position
|
||||
instance, of
|
||||
|
||||
ho = material_homogenizationAt(el)
|
||||
tme = thermalMapping(ho)%p(ip,el)
|
||||
of = material_phasememberAt(ipc,ip,el)
|
||||
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
|
||||
|
||||
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticityType
|
||||
call plastic_dislotwin_dependentState(temperature(ho)%p(tme),instance,of)
|
||||
case (PLASTICITY_DISLOUCLA_ID) plasticityType
|
||||
call plastic_disloUCLA_dependentState(instance,of)
|
||||
case (PLASTICITY_NONLOCAL_ID) plasticityType
|
||||
call plastic_nonlocal_dependentState (F,Fp,instance,of,ip,el)
|
||||
end select plasticityType
|
||||
|
||||
end subroutine constitutive_plastic_dependentState
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!> @brief contains the constitutive equation for calculating the velocity gradient
|
||||
! ToDo: Discuss whether it makes sense if crystallite handles the configuration conversion, i.e.
|
||||
! Mp in, dLp_dMp out
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
module subroutine constitutive_plastic_LpAndItsTangents(Lp, dLp_dS, dLp_dFi, &
|
||||
S, Fi, ipc, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ipc, & !< component-ID of integration point
|
||||
ip, & !< integration point
|
||||
el !< element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
S, & !< 2nd Piola-Kirchhoff stress
|
||||
Fi !< intermediate deformation gradient
|
||||
real(pReal), intent(out), dimension(3,3) :: &
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), intent(out), dimension(3,3,3,3) :: &
|
||||
dLp_dS, &
|
||||
dLp_dFi !< derivative of Lp with respect to Fi
|
||||
|
||||
real(pReal), dimension(3,3,3,3) :: &
|
||||
dLp_dMp !< derivative of Lp with respect to Mandel stress
|
||||
real(pReal), dimension(3,3) :: &
|
||||
Mp !< Mandel stress work conjugate with Lp
|
||||
integer :: &
|
||||
ho, & !< homogenization
|
||||
tme !< thermal member position
|
||||
integer :: &
|
||||
i, j, instance, of
|
||||
|
||||
ho = material_homogenizationAt(el)
|
||||
tme = thermalMapping(ho)%p(ip,el)
|
||||
|
||||
Mp = matmul(matmul(transpose(Fi),Fi),S)
|
||||
of = material_phasememberAt(ipc,ip,el)
|
||||
instance = phase_plasticityInstance(material_phaseAt(ipc,el))
|
||||
|
||||
plasticityType: select case (phase_plasticity(material_phaseAt(ipc,el)))
|
||||
|
||||
case (PLASTICITY_NONE_ID) plasticityType
|
||||
Lp = 0.0_pReal
|
||||
dLp_dMp = 0.0_pReal
|
||||
|
||||
case (PLASTICITY_ISOTROPIC_ID) plasticityType
|
||||
call plastic_isotropic_LpAndItsTangent (Lp,dLp_dMp,Mp,instance,of)
|
||||
|
||||
case (PLASTICITY_PHENOPOWERLAW_ID) plasticityType
|
||||
call plastic_phenopowerlaw_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
|
||||
case (PLASTICITY_KINEHARDENING_ID) plasticityType
|
||||
call plastic_kinehardening_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
||||
|
||||
case (PLASTICITY_NONLOCAL_ID) plasticityType
|
||||
call plastic_nonlocal_LpAndItsTangent (Lp,dLp_dMp,Mp, temperature(ho)%p(tme),instance,of,ip,el)
|
||||
|
||||
case (PLASTICITY_DISLOTWIN_ID) plasticityType
|
||||
call plastic_dislotwin_LpAndItsTangent (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
|
||||
|
||||
case (PLASTICITY_DISLOUCLA_ID) plasticityType
|
||||
call plastic_disloucla_LpAndItsTangent (Lp,dLp_dMp,Mp,temperature(ho)%p(tme),instance,of)
|
||||
|
||||
end select plasticityType
|
||||
|
||||
do i=1,3; do j=1,3
|
||||
dLp_dFi(i,j,1:3,1:3) = matmul(matmul(Fi,S),transpose(dLp_dMp(i,j,1:3,1:3))) + &
|
||||
matmul(matmul(Fi,dLp_dMp(i,j,1:3,1:3)),S)
|
||||
dLp_dS(i,j,1:3,1:3) = matmul(matmul(transpose(Fi),Fi),dLp_dMp(i,j,1:3,1:3)) ! ToDo: @PS: why not: dLp_dMp:(FiT Fi)
|
||||
enddo; enddo
|
||||
|
||||
end subroutine constitutive_plastic_LpAndItsTangents
|
||||
|
||||
|
||||
!--------------------------------------------------------------------------------------------
|
||||
!> @brief writes plasticity constitutive results to HDF5 output file
|
||||
!--------------------------------------------------------------------------------------------
|
||||
module subroutine plastic_results
|
||||
|
||||
integer :: p
|
||||
character(len=pStringLen) :: group
|
||||
|
||||
plasticityLoop: do p=1,size(config_name_phase)
|
||||
group = trim('current/constituent')//'/'//trim(config_name_phase(p))
|
||||
call results_closeGroup(results_addGroup(group))
|
||||
|
||||
group = trim(group)//'/plastic'
|
||||
|
||||
call results_closeGroup(results_addGroup(group))
|
||||
select case(phase_plasticity(p))
|
||||
|
||||
case(PLASTICITY_ISOTROPIC_ID)
|
||||
call plastic_isotropic_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_PHENOPOWERLAW_ID)
|
||||
call plastic_phenopowerlaw_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_KINEHARDENING_ID)
|
||||
call plastic_kinehardening_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_DISLOTWIN_ID)
|
||||
call plastic_dislotwin_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_DISLOUCLA_ID)
|
||||
call plastic_disloUCLA_results(phase_plasticityInstance(p),group)
|
||||
|
||||
case(PLASTICITY_NONLOCAL_ID)
|
||||
call plastic_nonlocal_results(phase_plasticityInstance(p),group)
|
||||
end select
|
||||
|
||||
enddo plasticityLoop
|
||||
|
||||
end subroutine plastic_results
|
||||
|
||||
|
||||
end submodule constitutive_plastic
|
||||
|
||||
|
|
@ -5,7 +5,7 @@
|
|||
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief crystal plasticity model for bcc metals, especially Tungsten
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_disloUCLA
|
||||
submodule(constitutive:constitutive_plastic) plastic_disloUCLA
|
||||
|
||||
real(pReal), parameter :: &
|
||||
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
|
||||
|
|
@ -91,14 +91,13 @@ module subroutine plastic_disloUCLA_init
|
|||
character(len=pStringLen) :: &
|
||||
extmsg = ''
|
||||
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_DISLOUCLA_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_DISLOUCLA_LABEL//' init -+>>>'
|
||||
|
||||
write(6,'(/,a)') ' Cereceda et al., International Journal of Plasticity 78:242–256, 2016'
|
||||
write(6,'(a)') ' https://dx.doi.org/10.1016/j.ijplas.2015.09.002'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_DISLOUCLA_ID)
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
allocate(param(Ninstance))
|
||||
allocate(state(Ninstance))
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
!> @brief material subroutine incoprorating dislocation and twinning physics
|
||||
!> @details to be done
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_dislotwin
|
||||
submodule(constitutive:constitutive_plastic) plastic_dislotwin
|
||||
|
||||
real(pReal), parameter :: &
|
||||
kB = 1.38e-23_pReal !< Boltzmann constant in J/Kelvin
|
||||
|
|
@ -138,7 +138,7 @@ module subroutine plastic_dislotwin_init
|
|||
character(len=pStringLen) :: &
|
||||
extmsg = ''
|
||||
|
||||
write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_DISLOTWIN_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_DISLOTWIN_LABEL//' init -+>>>'
|
||||
|
||||
write(6,'(/,a)') ' Ma and Roters, Acta Materialia 52(12):3603–3612, 2004'
|
||||
write(6,'(a)') ' https://doi.org/10.1016/j.actamat.2004.04.012'
|
||||
|
|
@ -150,9 +150,7 @@ module subroutine plastic_dislotwin_init
|
|||
write(6,'(a,/)') ' https://doi.org/10.1016/j.actamat.2016.07.032'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_DISLOTWIN_ID)
|
||||
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
allocate(param(Ninstance))
|
||||
allocate(state(Ninstance))
|
||||
|
|
@ -590,7 +588,7 @@ module subroutine plastic_dislotwin_LpAndItsTangent(Lp,dLp_dMp,Mp,T,instance,of)
|
|||
shearBandingContribution: if(dNeq0(prm%sbVelocity)) then
|
||||
|
||||
BoltzmannRatio = prm%E_sb/(kB*T)
|
||||
call math_eigh33(Mp,eigValues,eigVectors) ! is Mp symmetric by design?
|
||||
call math_eigh33(eigValues,eigVectors,Mp) ! is Mp symmetric by design?
|
||||
|
||||
do i = 1,6
|
||||
P_sb = 0.5_pReal * math_outer(matmul(eigVectors,sb_sComposition(1:3,i)),&
|
||||
|
|
|
|||
|
|
@ -7,7 +7,7 @@
|
|||
!! resolving the stress on the slip systems. Will give the response of phenopowerlaw for an
|
||||
!! untextured polycrystal
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_isotropic
|
||||
submodule(constitutive:constitutive_plastic) plastic_isotropic
|
||||
|
||||
type :: tParameters
|
||||
real(pReal) :: &
|
||||
|
|
@ -61,14 +61,13 @@ module subroutine plastic_isotropic_init
|
|||
character(len=pStringLen) :: &
|
||||
extmsg = ''
|
||||
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_ISOTROPIC_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_ISOTROPIC_LABEL//' init -+>>>'
|
||||
|
||||
write(6,'(/,a)') ' Maiti and Eisenlohr, Scripta Materialia 145:37–40, 2018'
|
||||
write(6,'(a)') ' https://doi.org/10.1016/j.scriptamat.2017.09.047'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_ISOTROPIC_ID)
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
allocate(param(Ninstance))
|
||||
allocate(state(Ninstance))
|
||||
|
|
@ -84,8 +83,8 @@ module subroutine plastic_isotropic_init
|
|||
prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
|
||||
|
||||
#ifdef DEBUG
|
||||
if (p==material_phaseAt(debug_g,debug_e)) &
|
||||
prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
|
||||
if (p==material_phaseAt(debugConstitutive%grain,debugConstitutive%element)) &
|
||||
prm%of_debug = material_phasememberAt(debugConstitutive%grain,debugConstitutive%ip,debugConstitutive%element)
|
||||
#endif
|
||||
|
||||
xi_0 = config%getFloat('tau0')
|
||||
|
|
@ -183,8 +182,7 @@ module subroutine plastic_isotropic_LpAndItsTangent(Lp,dLp_dMp,Mp,instance,of)
|
|||
|
||||
Lp = dot_gamma/prm%M * Mp_dev/norm_Mp_dev
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
|
||||
.and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
|
||||
if (debugConstitutive%extensive .and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
|
||||
write(6,'(/,a,/,3(12x,3(f12.4,1x)/))') '<< CONST isotropic >> Tstar (dev) / MPa', &
|
||||
transpose(Mp_dev)*1.0e-6_pReal
|
||||
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> norm Tstar / MPa', norm_Mp_dev*1.0e-6_pReal
|
||||
|
|
@ -239,8 +237,7 @@ module subroutine plastic_isotropic_LiAndItsTangent(Li,dLi_dMi,Mi,instance,of)
|
|||
* tr * abs(tr)**(prm%n-1.0_pReal)
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
|
||||
.and. (of == prm%of_debug .or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
|
||||
if (debugConstitutive%extensive .and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
|
||||
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> pressure / MPa', tr/3.0_pReal*1.0e-6_pReal
|
||||
write(6,'(/,a,/,f12.5)') '<< CONST isotropic >> gdot', prm%dot_gamma_0 * (3.0_pReal*prm%M*stt%xi(of))**(-prm%n) &
|
||||
* tr * abs(tr)**(prm%n-1.0_pReal)
|
||||
|
|
|
|||
|
|
@ -5,7 +5,7 @@
|
|||
!> @brief Phenomenological crystal plasticity using a power law formulation for the shear rates
|
||||
!! and a Voce-type kinematic hardening rule
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_kinehardening
|
||||
submodule(constitutive:constitutive_plastic) plastic_kinehardening
|
||||
|
||||
type :: tParameters
|
||||
real(pReal) :: &
|
||||
|
|
@ -74,11 +74,10 @@ module subroutine plastic_kinehardening_init
|
|||
character(len=pStringLen) :: &
|
||||
extmsg = ''
|
||||
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_KINEHARDENING_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_KINEHARDENING_LABEL//' init -+>>>'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_KINEHARDENING_ID)
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
allocate(param(Ninstance))
|
||||
allocate(state(Ninstance))
|
||||
|
|
@ -96,8 +95,8 @@ module subroutine plastic_kinehardening_init
|
|||
prm%output = config%getStrings('(output)',defaultVal=emptyStringArray)
|
||||
|
||||
#ifdef DEBUG
|
||||
if (p==material_phaseAt(debug_g,debug_e)) then
|
||||
prm%of_debug = material_phasememberAt(debug_g,debug_i,debug_e)
|
||||
if (p==material_phaseAt(debugConstitutive%grain,debugConstitutive%element)) then
|
||||
prm%of_debug = material_phasememberAt(debugConstitutive%grain,debugConstitutive%ip,debugConstitutive%element)
|
||||
endif
|
||||
#endif
|
||||
|
||||
|
|
@ -328,9 +327,8 @@ module subroutine plastic_kinehardening_deltaState(Mp,instance,of)
|
|||
dEq0(gdot_pos+gdot_neg,1e-10_pReal)) ! current sense of shear direction
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive), debug_levelExtensive) /= 0 &
|
||||
.and. (of == prm%of_debug &
|
||||
.or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
|
||||
if (debugConstitutive%extensive &
|
||||
.and. (of == prm%of_debug .or. .not. debugConstitutive%selective)) then
|
||||
write(6,'(a)') '======= kinehardening delta state ======='
|
||||
write(6,*) sense,state(instance)%sense(:,of)
|
||||
endif
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief Dummy plasticity for purely elastic material
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_none
|
||||
submodule(constitutive:constitutive_plastic) plastic_none
|
||||
|
||||
contains
|
||||
|
||||
|
|
@ -19,11 +19,10 @@ module subroutine plastic_none_init
|
|||
p, &
|
||||
NipcMyPhase
|
||||
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_NONE_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_NONE_LABEL//' init -+>>>'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_NONE_ID)
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
do p = 1, size(phase_plasticity)
|
||||
if (phase_plasticity(p) /= PLASTICITY_NONE_ID) cycle
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
!> @author Philip Eisenlohr, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief material subroutine for plasticity including dislocation flux
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_nonlocal
|
||||
submodule(constitutive:constitutive_plastic) plastic_nonlocal
|
||||
use geometry_plastic_nonlocal, only: &
|
||||
nIPneighbors => geometry_plastic_nonlocal_nIPneighbors, &
|
||||
IPneighborhood => geometry_plastic_nonlocal_IPneighborhood, &
|
||||
|
|
@ -147,7 +147,7 @@ submodule(constitutive) plastic_nonlocal
|
|||
v_scr_neg
|
||||
end type tNonlocalState
|
||||
|
||||
type(tNonlocalState), allocatable, dimension(:) :: &
|
||||
type(tNonlocalState), allocatable, dimension(:) :: &
|
||||
deltaState, &
|
||||
dotState, &
|
||||
state, &
|
||||
|
|
@ -179,7 +179,7 @@ module subroutine plastic_nonlocal_init
|
|||
type(tInitialParameters) :: &
|
||||
ini
|
||||
|
||||
write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_NONLOCAL_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- constitutive_'//PLASTICITY_NONLOCAL_LABEL//' init -+>>>'
|
||||
|
||||
write(6,'(/,a)') ' Reuber et al., Acta Materialia 71:333–348, 2014'
|
||||
write(6,'(a)') ' https://doi.org/10.1016/j.actamat.2014.03.012'
|
||||
|
|
@ -188,8 +188,7 @@ module subroutine plastic_nonlocal_init
|
|||
write(6,'(a)') ' http://publications.rwth-aachen.de/record/229993'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_NONLOCAL_ID)
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
allocate(param(Ninstance))
|
||||
allocate(state(Ninstance))
|
||||
|
|
@ -387,7 +386,11 @@ module subroutine plastic_nonlocal_init
|
|||
|
||||
call material_allocateState(plasticState(p),NipcMyPhase,sizeState,sizeDotState,sizeDeltaState)
|
||||
|
||||
plasticState(p)%nonlocal = config%KeyExists('/nonlocal/')
|
||||
plasticState(p)%nonlocal = config%KeyExists('/nonlocal/')
|
||||
if(plasticState(p)%nonlocal .and. .not. allocated(IPneighborhood)) &
|
||||
call IO_error(212,ext_msg='IPneighborhood does not exist')
|
||||
|
||||
|
||||
plasticState(p)%offsetDeltaState = 0 ! ToDo: state structure does not follow convention
|
||||
|
||||
st0%rho => plasticState(p)%state0 (0*prm%sum_N_sl+1:10*prm%sum_N_sl,:)
|
||||
|
|
@ -710,9 +713,9 @@ module subroutine plastic_nonlocal_dependentState(F, Fp, instance, of, ip, el)
|
|||
endif
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0 &
|
||||
.and. ((debug_e == el .and. debug_i == ip)&
|
||||
.or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0)) then
|
||||
if (debugConstitutive%extensive &
|
||||
.and. ((debugConstitutive%element == el .and. debugConstitutive%ip == ip)&
|
||||
.or. .not. debugConstitutive%selective)) then
|
||||
write(6,'(/,a,i8,1x,i2,1x,i1,/)') '<< CONST >> nonlocal_microstructure at el ip ',el,ip
|
||||
write(6,'(a,/,12x,12(e10.3,1x))') '<< CONST >> rhoForest', stt%rho_forest(:,of)
|
||||
write(6,'(a,/,12x,12(f10.5,1x))') '<< CONST >> tauThreshold / MPa', dst%tau_pass(:,of)*1e-6
|
||||
|
|
@ -927,9 +930,9 @@ module subroutine plastic_nonlocal_deltaState(Mp,instance,of,ip,el)
|
|||
del%rho(:,of) = reshape(deltaRhoRemobilization + deltaRhoDipole2SingleStress, [10*ns])
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0 &
|
||||
.and. ((debug_e == el .and. debug_i == ip)&
|
||||
.or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0 )) then
|
||||
if (debugConstitutive%extensive &
|
||||
.and. ((debugConstitutive%element == el .and. debugConstitutive%ip == ip)&
|
||||
.or. .not. debugConstitutive%selective)) then
|
||||
write(6,'(a,/,8(12x,12(e12.5,1x),/))') '<< CONST >> dislocation remobilization', deltaRhoRemobilization(:,1:8)
|
||||
write(6,'(a,/,10(12x,12(e12.5,1x),/),/)') '<< CONST >> dipole dissociation by stress increase', deltaRhoDipole2SingleStress
|
||||
endif
|
||||
|
|
@ -1016,9 +1019,9 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
|
|||
gdot = rhoSgl(:,1:4) * v * spread(prm%burgers,2,4)
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0 &
|
||||
.and. ((debug_e == el .and. debug_i == ip)&
|
||||
.or. .not. iand(debug_level(debug_constitutive),debug_levelSelective) /= 0 )) then
|
||||
if (debugConstitutive%basic &
|
||||
.and. ((debugConstitutive%element == el .and. debugConstitutive%ip == ip) &
|
||||
.or. .not. debugConstitutive%selective)) then
|
||||
write(6,'(a,/,10(12x,12(e12.5,1x),/))') '<< CONST >> rho / 1/m^2', rhoSgl, rhoDip
|
||||
write(6,'(a,/,4(12x,12(e12.5,1x),/))') '<< CONST >> gdot / 1/s',gdot
|
||||
endif
|
||||
|
|
@ -1127,7 +1130,7 @@ module subroutine plastic_nonlocal_dotState(Mp, F, Fp, Temperature,timestep, &
|
|||
if ( any(rho(:,mob) + rhoDot(:,1:4) * timestep < -prm%atol_rho) &
|
||||
.or. any(rho(:,dip) + rhoDot(:,9:10) * timestep < -prm%atol_rho)) then
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
|
||||
if (debugConstitutive%extensive) then
|
||||
write(6,'(a,i5,a,i2)') '<< CONST >> evolution rate leads to negative density at el ',el,' ip ',ip
|
||||
write(6,'(a)') '<< CONST >> enforcing cutback !!!'
|
||||
endif
|
||||
|
|
@ -1239,7 +1242,7 @@ function rhoDotFlux(F,Fp,timestep, instance,of,ip,el)
|
|||
.and. prm%CFLfactor * abs(v0) * timestep &
|
||||
> IPvolume(ip,el) / maxval(IParea(:,ip,el)))) then ! ...with velocity above critical value (we use the reference volume and area for simplicity here)
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_constitutive),debug_levelExtensive) /= 0) then
|
||||
if (debugConstitutive%extensive) then
|
||||
write(6,'(a,i5,a,i2)') '<< CONST >> CFL condition not fullfilled at el ',el,' ip ',ip
|
||||
write(6,'(a,e10.3,a,e10.3)') '<< CONST >> velocity is at ', &
|
||||
maxval(abs(v0), abs(gdot) > 0.0_pReal &
|
||||
|
|
|
|||
|
|
@ -4,7 +4,7 @@
|
|||
!> @author Martin Diehl, Max-Planck-Institut für Eisenforschung GmbH
|
||||
!> @brief phenomenological crystal plasticity formulation using a powerlaw fitting
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) plastic_phenopowerlaw
|
||||
submodule(constitutive:constitutive_plastic) plastic_phenopowerlaw
|
||||
|
||||
type :: tParameters
|
||||
real(pReal) :: &
|
||||
|
|
@ -83,11 +83,10 @@ module subroutine plastic_phenopowerlaw_init
|
|||
character(len=pStringLen) :: &
|
||||
extmsg = ''
|
||||
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_PHENOPOWERLAW_LABEL//' init -+>>>'; flush(6)
|
||||
write(6,'(/,a)') ' <<<+- plastic_'//PLASTICITY_PHENOPOWERLAW_LABEL//' init -+>>>'
|
||||
|
||||
Ninstance = count(phase_plasticity == PLASTICITY_PHENOPOWERLAW_ID)
|
||||
if (iand(debug_level(debug_constitutive),debug_levelBasic) /= 0) &
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance
|
||||
write(6,'(a16,1x,i5,/)') '# instances:',Ninstance; flush(6)
|
||||
|
||||
allocate(param(Ninstance))
|
||||
allocate(state(Ninstance))
|
||||
|
|
|
|||
|
|
@ -0,0 +1,116 @@
|
|||
!----------------------------------------------------------------------------------------------------
|
||||
!> @brief internal microstructure state for all thermal sources and kinematics constitutive models
|
||||
!----------------------------------------------------------------------------------------------------
|
||||
submodule(constitutive) constitutive_thermal
|
||||
|
||||
interface
|
||||
|
||||
module subroutine source_thermal_dissipation_init
|
||||
end subroutine source_thermal_dissipation_init
|
||||
|
||||
module subroutine source_thermal_externalheat_init
|
||||
end subroutine source_thermal_externalheat_init
|
||||
|
||||
module subroutine kinematics_thermal_expansion_init
|
||||
end subroutine kinematics_thermal_expansion_init
|
||||
|
||||
|
||||
module subroutine source_thermal_dissipation_getRateAndItsTangent(TDot, dTDot_dT, Tstar, Lp, phase)
|
||||
integer, intent(in) :: &
|
||||
phase !< phase ID of element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Tstar !< 2nd Piola Kirchoff stress tensor for a given element
|
||||
real(pReal), intent(in), dimension(3,3) :: &
|
||||
Lp !< plastic velocuty gradient for a given element
|
||||
real(pReal), intent(out) :: &
|
||||
TDot, &
|
||||
dTDot_dT
|
||||
end subroutine source_thermal_dissipation_getRateAndItsTangent
|
||||
|
||||
module subroutine source_thermal_externalheat_getRateAndItsTangent(TDot, dTDot_dT, phase, of)
|
||||
integer, intent(in) :: &
|
||||
phase, &
|
||||
of
|
||||
real(pReal), intent(out) :: &
|
||||
TDot, &
|
||||
dTDot_dT
|
||||
end subroutine source_thermal_externalheat_getRateAndItsTangent
|
||||
|
||||
end interface
|
||||
|
||||
contains
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief initializes thermal sources and kinematics mechanism
|
||||
!----------------------------------------------------------------------------------------------
|
||||
module subroutine thermal_init
|
||||
|
||||
! initialize source mechanisms
|
||||
if (any(phase_source == SOURCE_thermal_dissipation_ID)) call source_thermal_dissipation_init
|
||||
if (any(phase_source == SOURCE_thermal_externalheat_ID)) call source_thermal_externalheat_init
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
!initialize kinematic mechanisms
|
||||
if (any(phase_kinematics == KINEMATICS_thermal_expansion_ID)) call kinematics_thermal_expansion_init
|
||||
|
||||
end subroutine thermal_init
|
||||
|
||||
|
||||
!----------------------------------------------------------------------------------------------
|
||||
!< @brief calculates thermal dissipation rate
|
||||
!----------------------------------------------------------------------------------------------
|
||||
module subroutine constitutive_thermal_getRateAndItsTangents(TDot, dTDot_dT, T, S, Lp, ip, el)
|
||||
integer, intent(in) :: &
|
||||
ip, & !< integration point number
|
||||
el !< element number
|
||||
real(pReal), intent(in) :: &
|
||||
T
|
||||
real(pReal), intent(in), dimension(:,:,:,:,:) :: &
|
||||
S, & !< current 2nd Piola Kirchoff stress
|
||||
Lp !< plastic velocity gradient
|
||||
real(pReal), intent(inout) :: &
|
||||
TDot, &
|
||||
dTDot_dT
|
||||
|
||||
real(pReal) :: &
|
||||
my_Tdot, &
|
||||
my_dTdot_dT
|
||||
integer :: &
|
||||
phase, &
|
||||
homog, &
|
||||
instance, &
|
||||
grain, &
|
||||
source, &
|
||||
constituent
|
||||
|
||||
homog = material_homogenizationAt(el)
|
||||
instance = thermal_typeInstance(homog)
|
||||
|
||||
do grain = 1, homogenization_Ngrains(homog)
|
||||
phase = material_phaseAt(grain,el)
|
||||
constituent = material_phasememberAt(grain,ip,el)
|
||||
do source = 1, phase_Nsources(phase)
|
||||
select case(phase_source(source,phase))
|
||||
case (SOURCE_thermal_dissipation_ID)
|
||||
call source_thermal_dissipation_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
|
||||
S(1:3,1:3,grain,ip,el), &
|
||||
Lp(1:3,1:3,grain,ip,el), &
|
||||
phase)
|
||||
|
||||
case (SOURCE_thermal_externalheat_ID)
|
||||
call source_thermal_externalheat_getRateAndItsTangent(my_Tdot, my_dTdot_dT, &
|
||||
phase, constituent)
|
||||
|
||||
case default
|
||||
my_Tdot = 0.0_pReal
|
||||
my_dTdot_dT = 0.0_pReal
|
||||
end select
|
||||
Tdot = Tdot + my_Tdot
|
||||
dTdot_dT = dTdot_dT + my_dTdot_dT
|
||||
enddo
|
||||
enddo
|
||||
|
||||
end subroutine constitutive_thermal_getRateAndItsTangents
|
||||
|
||||
|
||||
end submodule constitutive_thermal
|
||||
|
|
@ -23,7 +23,6 @@ module crystallite
|
|||
use discretization
|
||||
use lattice
|
||||
use results
|
||||
use YAML_types
|
||||
|
||||
implicit none
|
||||
private
|
||||
|
|
@ -98,6 +97,19 @@ module crystallite
|
|||
|
||||
type(tNumerics) :: num ! numerics parameters. Better name?
|
||||
|
||||
type :: tDebugOptions
|
||||
logical :: &
|
||||
basic, &
|
||||
extensive, &
|
||||
selective
|
||||
integer :: &
|
||||
element, &
|
||||
ip, &
|
||||
grain
|
||||
end type tDebugOptions
|
||||
|
||||
type(tDebugOptions) :: debugCrystallite
|
||||
|
||||
procedure(integrateStateFPI), pointer :: integrateState
|
||||
|
||||
public :: &
|
||||
|
|
@ -130,9 +142,19 @@ subroutine crystallite_init
|
|||
myNcomponents !< number of components at current IP
|
||||
|
||||
class(tNode), pointer :: &
|
||||
num_crystallite
|
||||
num_crystallite, &
|
||||
debug_crystallite ! pointer to debug options for crystallite
|
||||
|
||||
write(6,'(/,a)') ' <<<+- crystallite init -+>>>'
|
||||
|
||||
debug_crystallite => debug_root%get('crystallite', defaultVal=emptyList)
|
||||
debugCrystallite%basic = debug_crystallite%contains('basic')
|
||||
debugCrystallite%extensive = debug_crystallite%contains('extensive')
|
||||
debugCrystallite%selective = debug_crystallite%contains('selective')
|
||||
debugCrystallite%element = debug_root%get_asInt('element', defaultVal=1)
|
||||
debugCrystallite%ip = debug_root%get_asInt('integrationpoint', defaultVal=1)
|
||||
debugCrystallite%grain = debug_root%get_asInt('grain', defaultVal=1)
|
||||
|
||||
cMax = homogenization_maxNgrains
|
||||
iMax = discretization_nIP
|
||||
eMax = discretization_nElem
|
||||
|
|
@ -269,7 +291,7 @@ subroutine crystallite_init
|
|||
call crystallite_stressTangent
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_crystallite), debug_levelBasic) /= 0) then
|
||||
if (debugCrystallite%basic) then
|
||||
write(6,'(a42,1x,i10)') ' # of elements: ', eMax
|
||||
write(6,'(a42,1x,i10)') ' # of integration points/element: ', iMax
|
||||
write(6,'(a42,1x,i10)') 'max # of constituents/integration point: ', cMax
|
||||
|
|
@ -297,26 +319,32 @@ function crystallite_stress()
|
|||
startIP, endIP, &
|
||||
s
|
||||
logical, dimension(homogenization_maxNgrains,discretization_nIP,discretization_nElem) :: todo !ToDo: need to set some values to false for different Ngrains
|
||||
|
||||
todo = .false.
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_crystallite),debug_levelSelective) /= 0 &
|
||||
.and. FEsolving_execElem(1) <= debug_e &
|
||||
.and. debug_e <= FEsolving_execElem(2)) then
|
||||
if (debugCrystallite%selective &
|
||||
.and. FEsolving_execElem(1) <= debugCrystallite%element &
|
||||
.and. debugCrystallite%element <= FEsolving_execElem(2)) then
|
||||
write(6,'(/,a,i8,1x,i2,1x,i3)') '<< CRYST stress >> boundary and initial values at el ip ipc ', &
|
||||
debug_e,debug_i, debug_g
|
||||
debugCrystallite%element,debugCrystallite%ip, debugCrystallite%grain
|
||||
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F ', &
|
||||
transpose(crystallite_partionedF(1:3,1:3,debug_g,debug_i,debug_e))
|
||||
transpose(crystallite_partionedF(1:3,1:3,debugCrystallite%grain, &
|
||||
debugCrystallite%ip,debugCrystallite%element))
|
||||
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> F0 ', &
|
||||
transpose(crystallite_partionedF0(1:3,1:3,debug_g,debug_i,debug_e))
|
||||
transpose(crystallite_partionedF0(1:3,1:3,debugCrystallite%grain, &
|
||||
debugCrystallite%ip,debugCrystallite%element))
|
||||
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fp0', &
|
||||
transpose(crystallite_partionedFp0(1:3,1:3,debug_g,debug_i,debug_e))
|
||||
transpose(crystallite_partionedFp0(1:3,1:3,debugCrystallite%grain, &
|
||||
debugCrystallite%ip,debugCrystallite%element))
|
||||
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Fi0', &
|
||||
transpose(crystallite_partionedFi0(1:3,1:3,debug_g,debug_i,debug_e))
|
||||
transpose(crystallite_partionedFi0(1:3,1:3,debugCrystallite%grain, &
|
||||
debugCrystallite%ip,debugCrystallite%element))
|
||||
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Lp0', &
|
||||
transpose(crystallite_partionedLp0(1:3,1:3,debug_g,debug_i,debug_e))
|
||||
transpose(crystallite_partionedLp0(1:3,1:3,debugCrystallite%grain, &
|
||||
debugCrystallite%ip,debugCrystallite%element))
|
||||
write(6,'(a,/,3(12x,3(f14.9,1x)/))') '<< CRYST stress >> Li0', &
|
||||
transpose(crystallite_partionedLi0(1:3,1:3,debug_g,debug_i,debug_e))
|
||||
transpose(crystallite_partionedLi0(1:3,1:3,debugCrystallite%grain, &
|
||||
debugCrystallite%ip,debugCrystallite%element))
|
||||
endif
|
||||
#endif
|
||||
|
||||
|
|
@ -362,7 +390,7 @@ function crystallite_stress()
|
|||
NiterationCrystallite = NiterationCrystallite + 1
|
||||
|
||||
#ifdef DEBUG
|
||||
if (iand(debug_level(debug_crystallite),debug_levelExtensive) /= 0) &
|
||||
if (debugCrystallite%extensive) &
|
||||
write(6,'(a,i6)') '<< CRYST stress >> crystallite iteration ',NiterationCrystallite
|
||||
#endif
|
||||
!$OMP PARALLEL DO PRIVATE(formerSubStep)
|
||||
|
|
@ -613,7 +641,7 @@ subroutine crystallite_orientations
|
|||
if (plasticState(material_phaseAt(1,e))%nonlocal) then
|
||||
do i = FEsolving_execIP(1),FEsolving_execIP(2)
|
||||
call plastic_nonlocal_updateCompatibility(crystallite_orientation, &
|
||||
phase_plasticityInstance(material_phaseAt(i,e)),i,e)
|
||||
phase_plasticityInstance(material_phaseAt(1,e)),i,e)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
|
|
|||
|
|
@ -9,10 +9,7 @@ module damage_local
|
|||
use config
|
||||
use numerics
|
||||
use YAML_types
|
||||
use source_damage_isoBrittle
|
||||
use source_damage_isoDuctile
|
||||
use source_damage_anisoBrittle
|
||||
use source_damage_anisoDuctile
|
||||
use constitutive
|
||||
use results
|
||||
|
||||
implicit none
|
||||
|
|
@ -128,42 +125,13 @@ subroutine damage_local_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip, el
|
|||
el !< element number
|
||||
real(pReal), intent(in) :: &
|
||||
phi
|
||||
integer :: &
|
||||
phase, &
|
||||
grain, &
|
||||
source, &
|
||||
constituent
|
||||
real(pReal) :: &
|
||||
phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
|
||||
phiDot, dPhiDot_dPhi
|
||||
|
||||
phiDot = 0.0_pReal
|
||||
dPhiDot_dPhi = 0.0_pReal
|
||||
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
|
||||
phase = material_phaseAt(grain,el)
|
||||
constituent = material_phasememberAt(grain,ip,el)
|
||||
do source = 1, phase_Nsources(phase)
|
||||
select case(phase_source(source,phase))
|
||||
case (SOURCE_damage_isoBrittle_ID)
|
||||
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_isoDuctile_ID)
|
||||
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_anisoBrittle_ID)
|
||||
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_anisoDuctile_ID)
|
||||
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case default
|
||||
localphiDot = 0.0_pReal
|
||||
dLocalphiDot_dPhi = 0.0_pReal
|
||||
|
||||
end select
|
||||
phiDot = phiDot + localphiDot
|
||||
dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
|
||||
enddo
|
||||
enddo
|
||||
|
||||
call constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
|
||||
|
||||
phiDot = phiDot/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
|
||||
dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
|
||||
|
|
|
|||
|
|
@ -10,10 +10,7 @@ module damage_nonlocal
|
|||
use YAML_types
|
||||
use crystallite
|
||||
use lattice
|
||||
use source_damage_isoBrittle
|
||||
use source_damage_isoDuctile
|
||||
use source_damage_anisoBrittle
|
||||
use source_damage_anisoDuctile
|
||||
use constitutive
|
||||
use results
|
||||
|
||||
implicit none
|
||||
|
|
@ -97,43 +94,13 @@ subroutine damage_nonlocal_getSourceAndItsTangent(phiDot, dPhiDot_dPhi, phi, ip,
|
|||
el !< element number
|
||||
real(pReal), intent(in) :: &
|
||||
phi
|
||||
integer :: &
|
||||
phase, &
|
||||
grain, &
|
||||
source, &
|
||||
constituent
|
||||
real(pReal) :: &
|
||||
phiDot, dPhiDot_dPhi, localphiDot, dLocalphiDot_dPhi
|
||||
phiDot, dPhiDot_dPhi
|
||||
|
||||
phiDot = 0.0_pReal
|
||||
dPhiDot_dPhi = 0.0_pReal
|
||||
do grain = 1, homogenization_Ngrains(material_homogenizationAt(el))
|
||||
phase = material_phaseAt(grain,el)
|
||||
constituent = material_phasememberAt(grain,ip,el)
|
||||
do source = 1, phase_Nsources(phase)
|
||||
select case(phase_source(source,phase))
|
||||
case (SOURCE_damage_isoBrittle_ID)
|
||||
call source_damage_isobrittle_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_isoDuctile_ID)
|
||||
call source_damage_isoductile_getRateAndItsTangent (localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_anisoBrittle_ID)
|
||||
call source_damage_anisobrittle_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case (SOURCE_damage_anisoDuctile_ID)
|
||||
call source_damage_anisoductile_getRateAndItsTangent(localphiDot, dLocalphiDot_dPhi, phi, phase, constituent)
|
||||
|
||||
case default
|
||||
localphiDot = 0.0_pReal
|
||||
dLocalphiDot_dPhi = 0.0_pReal
|
||||
|
||||
end select
|
||||
phiDot = phiDot + localphiDot
|
||||
dPhiDot_dPhi = dPhiDot_dPhi + dLocalphiDot_dPhi
|
||||
enddo
|
||||
enddo
|
||||
|
||||
|
||||
call constitutive_damage_getRateAndItsTangents(phiDot, dPhiDot_dPhi, phi, ip, el)
|
||||
phiDot = phiDot/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
|
||||
dPhiDot_dPhi = dPhiDot_dPhi/real(homogenization_Ngrains(material_homogenizationAt(el)),pReal)
|
||||
|
||||
|
|
|
|||
192
src/debug.f90
192
src/debug.f90
|
|
@ -8,51 +8,15 @@
|
|||
module debug
|
||||
use prec
|
||||
use IO
|
||||
use YAML_types
|
||||
use YAML_parse
|
||||
|
||||
implicit none
|
||||
private
|
||||
|
||||
integer, parameter, public :: &
|
||||
debug_LEVELSELECTIVE = 2**0, &
|
||||
debug_LEVELBASIC = 2**1, &
|
||||
debug_LEVELEXTENSIVE = 2**2
|
||||
integer, parameter, private :: &
|
||||
debug_MAXGENERAL = debug_LEVELEXTENSIVE ! must be set to the last bitcode used by (potentially) all debug types
|
||||
integer, parameter, public :: &
|
||||
debug_SPECTRALRESTART = debug_MAXGENERAL*2**1, &
|
||||
debug_SPECTRALFFTW = debug_MAXGENERAL*2**2, &
|
||||
debug_SPECTRALDIVERGENCE = debug_MAXGENERAL*2**3, &
|
||||
debug_SPECTRALROTATION = debug_MAXGENERAL*2**4, &
|
||||
debug_SPECTRALPETSC = debug_MAXGENERAL*2**5
|
||||
|
||||
integer, parameter, public :: &
|
||||
debug_DEBUG = 1, &
|
||||
debug_MATH = 2, &
|
||||
debug_FESOLVING = 3, &
|
||||
debug_MESH = 4, & !< stores debug level for mesh part of DAMASK bitwise coded
|
||||
debug_MATERIAL = 5, & !< stores debug level for material part of DAMASK bitwise coded
|
||||
debug_LATTICE = 6, & !< stores debug level for lattice part of DAMASK bitwise coded
|
||||
debug_CONSTITUTIVE = 7, & !< stores debug level for constitutive part of DAMASK bitwise coded
|
||||
debug_CRYSTALLITE = 8, &
|
||||
debug_HOMOGENIZATION = 9, &
|
||||
debug_CPFEM = 10, &
|
||||
debug_SPECTRAL = 11, &
|
||||
debug_MARC = 12
|
||||
integer, parameter, private :: &
|
||||
debug_MAXNTYPE = debug_MARC !< must be set to the maximum defined debug type
|
||||
class(tNode), pointer, protected, public :: &
|
||||
debug_root !< root pointer storing the debug YAML structure
|
||||
|
||||
integer,protected, dimension(debug_maxNtype+2), public :: & ! specific ones, and 2 for "all" and "other"
|
||||
debug_level = 0
|
||||
|
||||
integer, protected, public :: &
|
||||
debug_e = 1, &
|
||||
debug_i = 1, &
|
||||
debug_g = 1
|
||||
|
||||
#ifdef PETSc
|
||||
character(len=1024), parameter, public :: &
|
||||
PETSCDEBUG = ' -snes_view -snes_monitor '
|
||||
#endif
|
||||
public :: debug_init
|
||||
|
||||
contains
|
||||
|
|
@ -63,11 +27,9 @@ contains
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
subroutine debug_init
|
||||
|
||||
character(len=pStringLen), dimension(:), allocatable :: fileContent
|
||||
|
||||
integer :: i, what, j
|
||||
integer, allocatable, dimension(:) :: chunkPos
|
||||
character(len=pStringLen) :: tag, line
|
||||
character(len=:), allocatable :: &
|
||||
debug_input, &
|
||||
debug_inFlow
|
||||
logical :: fexist
|
||||
|
||||
write(6,'(/,a)') ' <<<+- debug init -+>>>'
|
||||
|
|
@ -75,144 +37,14 @@ subroutine debug_init
|
|||
write(6,'(a)') achar(27)//'[31m <<<+- DEBUG version -+>>>'//achar(27)//'[0m'
|
||||
#endif
|
||||
|
||||
|
||||
inquire(file='debug.config', exist=fexist)
|
||||
|
||||
debug_root => emptyDict
|
||||
inquire(file='debug.yaml', exist=fexist)
|
||||
fileExists: if (fexist) then
|
||||
fileContent = IO_read_ASCII('debug.config')
|
||||
do j=1, size(fileContent)
|
||||
line = fileContent(j)
|
||||
if (IO_isBlank(line)) cycle ! skip empty lines
|
||||
chunkPos = IO_stringPos(line)
|
||||
tag = IO_lc(IO_stringValue(line,chunkPos,1)) ! extract key
|
||||
select case(tag)
|
||||
case ('element','e','el')
|
||||
debug_e = IO_intValue(line,chunkPos,2)
|
||||
case ('integrationpoint','i','ip')
|
||||
debug_i = IO_intValue(line,chunkPos,2)
|
||||
case ('grain','g','gr')
|
||||
debug_g = IO_intValue(line,chunkPos,2)
|
||||
end select
|
||||
|
||||
what = 0
|
||||
select case(tag)
|
||||
case ('debug')
|
||||
what = debug_DEBUG
|
||||
case ('math')
|
||||
what = debug_MATH
|
||||
case ('fesolving', 'fe')
|
||||
what = debug_FESOLVING
|
||||
case ('mesh')
|
||||
what = debug_MESH
|
||||
case ('material')
|
||||
what = debug_MATERIAL
|
||||
case ('lattice')
|
||||
what = debug_LATTICE
|
||||
case ('constitutive')
|
||||
what = debug_CONSTITUTIVE
|
||||
case ('crystallite')
|
||||
what = debug_CRYSTALLITE
|
||||
case ('homogenization')
|
||||
what = debug_HOMOGENIZATION
|
||||
case ('cpfem')
|
||||
what = debug_CPFEM
|
||||
case ('spectral')
|
||||
what = debug_SPECTRAL
|
||||
case ('marc')
|
||||
what = debug_MARC
|
||||
case ('all')
|
||||
what = debug_MAXNTYPE + 1
|
||||
case ('other')
|
||||
what = debug_MAXNTYPE + 2
|
||||
end select
|
||||
if (what /= 0) then
|
||||
do i = 2, chunkPos(1)
|
||||
select case(IO_lc(IO_stringValue(line,chunkPos,i)))
|
||||
case('basic')
|
||||
debug_level(what) = ior(debug_level(what), debug_LEVELBASIC)
|
||||
case('extensive')
|
||||
debug_level(what) = ior(debug_level(what), debug_LEVELEXTENSIVE)
|
||||
case('selective')
|
||||
debug_level(what) = ior(debug_level(what), debug_LEVELSELECTIVE)
|
||||
case('restart')
|
||||
debug_level(what) = ior(debug_level(what), debug_SPECTRALRESTART)
|
||||
case('fft','fftw')
|
||||
debug_level(what) = ior(debug_level(what), debug_SPECTRALFFTW)
|
||||
case('divergence')
|
||||
debug_level(what) = ior(debug_level(what), debug_SPECTRALDIVERGENCE)
|
||||
case('rotation')
|
||||
debug_level(what) = ior(debug_level(what), debug_SPECTRALROTATION)
|
||||
case('petsc')
|
||||
debug_level(what) = ior(debug_level(what), debug_SPECTRALPETSC)
|
||||
end select
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
|
||||
do i = 1, debug_maxNtype
|
||||
if (debug_level(i) == 0) &
|
||||
debug_level(i) = ior(debug_level(i), debug_level(debug_MAXNTYPE + 2)) ! fill undefined debug types with levels specified by "other"
|
||||
|
||||
debug_level(i) = ior(debug_level(i), debug_level(debug_MAXNTYPE + 1)) ! fill all debug types with levels specified by "all"
|
||||
enddo
|
||||
|
||||
if (iand(debug_level(debug_debug),debug_LEVELBASIC) /= 0) &
|
||||
write(6,'(a,/)') ' using values from config file'
|
||||
else fileExists
|
||||
if (iand(debug_level(debug_debug),debug_LEVELBASIC) /= 0) &
|
||||
write(6,'(a,/)') ' using standard values'
|
||||
debug_input = IO_read('debug.yaml')
|
||||
debug_inFlow = to_flow(debug_input)
|
||||
debug_root => parse_flow(debug_inFlow)
|
||||
endif fileExists
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! output switched on (debug level for debug must be extensive)
|
||||
if (iand(debug_level(debug_debug),debug_LEVELEXTENSIVE) /= 0) then
|
||||
do i = 1, debug_MAXNTYPE
|
||||
select case(i)
|
||||
case (debug_DEBUG)
|
||||
tag = ' Debug'
|
||||
case (debug_MATH)
|
||||
tag = ' Math'
|
||||
case (debug_FESOLVING)
|
||||
tag = ' FEsolving'
|
||||
case (debug_MESH)
|
||||
tag = ' Mesh'
|
||||
case (debug_MATERIAL)
|
||||
tag = ' Material'
|
||||
case (debug_LATTICE)
|
||||
tag = ' Lattice'
|
||||
case (debug_CONSTITUTIVE)
|
||||
tag = ' Constitutive'
|
||||
case (debug_CRYSTALLITE)
|
||||
tag = ' Crystallite'
|
||||
case (debug_HOMOGENIZATION)
|
||||
tag = ' Homogenizaiton'
|
||||
case (debug_CPFEM)
|
||||
tag = ' CPFEM'
|
||||
case (debug_SPECTRAL)
|
||||
tag = ' Spectral solver'
|
||||
case (debug_MARC)
|
||||
tag = ' MSC.MARC FEM solver'
|
||||
end select
|
||||
|
||||
if(debug_level(i) /= 0) then
|
||||
write(6,'(3a)') ' debug level for ', trim(tag), ':'
|
||||
if(iand(debug_level(i),debug_LEVELBASIC) /= 0) write(6,'(a)') ' basic'
|
||||
if(iand(debug_level(i),debug_LEVELEXTENSIVE) /= 0) write(6,'(a)') ' extensive'
|
||||
if(iand(debug_level(i),debug_LEVELSELECTIVE) /= 0) then
|
||||
write(6,'(a)') ' selective on:'
|
||||
write(6,'(a24,1x,i8)') ' element: ',debug_e
|
||||
write(6,'(a24,1x,i8)') ' ip: ',debug_i
|
||||
write(6,'(a24,1x,i8)') ' grain: ',debug_g
|
||||
endif
|
||||
if(iand(debug_level(i),debug_SPECTRALRESTART) /= 0) write(6,'(a)') ' restart'
|
||||
if(iand(debug_level(i),debug_SPECTRALFFTW) /= 0) write(6,'(a)') ' FFTW'
|
||||
if(iand(debug_level(i),debug_SPECTRALDIVERGENCE)/= 0) write(6,'(a)') ' divergence'
|
||||
if(iand(debug_level(i),debug_SPECTRALROTATION) /= 0) write(6,'(a)') ' rotation'
|
||||
if(iand(debug_level(i),debug_SPECTRALPETSC) /= 0) write(6,'(a)') ' PETSc'
|
||||
endif
|
||||
enddo
|
||||
endif
|
||||
|
||||
end subroutine debug_init
|
||||
|
||||
end module debug
|
||||
|
|
|
|||
|
|
@ -24,7 +24,6 @@ program DAMASK_grid
|
|||
use grid_damage_spectral
|
||||
use grid_thermal_spectral
|
||||
use results
|
||||
use YAML_types
|
||||
|
||||
implicit none
|
||||
|
||||
|
|
@ -93,7 +92,8 @@ program DAMASK_grid
|
|||
external :: &
|
||||
quit
|
||||
class (tNode), pointer :: &
|
||||
num_grid
|
||||
num_grid, &
|
||||
debug_grid ! pointer to grid debug options
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! init DAMASK (all modules)
|
||||
|
|
@ -124,6 +124,7 @@ program DAMASK_grid
|
|||
!--------------------------------------------------------------------------------------------------
|
||||
! assign mechanics solver depending on selected type
|
||||
|
||||
debug_grid => debug_root%get('grid',defaultVal=emptyList)
|
||||
select case (trim(num_grid%get_asString('solver', defaultVal = 'Basic')))
|
||||
case ('Basic')
|
||||
mech_init => grid_mech_spectral_basic_init
|
||||
|
|
@ -133,7 +134,7 @@ program DAMASK_grid
|
|||
mech_restartWrite => grid_mech_spectral_basic_restartWrite
|
||||
|
||||
case ('Polarisation')
|
||||
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
|
||||
if(debug_grid%contains('basic')) &
|
||||
call IO_warning(42, ext_msg='debug Divergence')
|
||||
mech_init => grid_mech_spectral_polarisation_init
|
||||
mech_forward => grid_mech_spectral_polarisation_forward
|
||||
|
|
@ -142,7 +143,7 @@ program DAMASK_grid
|
|||
mech_restartWrite => grid_mech_spectral_polarisation_restartWrite
|
||||
|
||||
case ('FEM')
|
||||
if(iand(debug_level(debug_spectral),debug_levelBasic)/= 0) &
|
||||
if(debug_grid%contains('basic')) &
|
||||
call IO_warning(42, ext_msg='debug Divergence')
|
||||
mech_init => grid_mech_FEM_init
|
||||
mech_forward => grid_mech_FEM_forward
|
||||
|
|
@ -340,7 +341,7 @@ program DAMASK_grid
|
|||
writeHeader: if (interface_restartInc < 1) then
|
||||
open(newunit=statUnit,file=trim(getSolverJobName())//'.sta',form='FORMATTED',status='REPLACE')
|
||||
write(statUnit,'(a)') 'Increment Time CutbackLevel Converged IterationsNeeded' ! statistics file
|
||||
if (iand(debug_level(debug_spectral),debug_levelBasic) /= 0) &
|
||||
if (debug_grid%contains('basic')) &
|
||||
write(6,'(/,a)') ' header of statistics file written out'
|
||||
flush(6)
|
||||
else writeHeader
|
||||
|
|
|
|||
|
|
@ -57,7 +57,10 @@ subroutine discretization_grid_init(restart)
|
|||
microstructureAt, &
|
||||
homogenizationAt
|
||||
|
||||
integer :: j
|
||||
integer :: &
|
||||
j, &
|
||||
debug_element, &
|
||||
debug_ip
|
||||
integer(C_INTPTR_T) :: &
|
||||
devNull, z, z_offset
|
||||
|
||||
|
|
@ -83,6 +86,11 @@ subroutine discretization_grid_init(restart)
|
|||
myGrid = [grid(1:2),grid3]
|
||||
mySize = [geomSize(1:2),size3]
|
||||
|
||||
!-------------------------------------------------------------------------------------------------
|
||||
! debug parameters
|
||||
debug_element = debug_root%get_asInt('element',defaultVal=1)
|
||||
debug_ip = debug_root%get_asInt('integrationpoint',defaultVal=1)
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! general discretization
|
||||
microstructureAt = microstructureAt(product(grid(1:2))*grid3Offset+1: &
|
||||
|
|
@ -110,6 +118,7 @@ subroutine discretization_grid_init(restart)
|
|||
call results_addAttribute('origin',origin, 'geometry')
|
||||
call results_closeJobFile
|
||||
endif
|
||||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! geometry information required by the nonlocal CP model
|
||||
call geometry_plastic_nonlocal_setIPvolume(reshape([(product(mySize/real(myGrid,pReal)),j=1,product(myGrid))], &
|
||||
|
|
@ -120,8 +129,8 @@ subroutine discretization_grid_init(restart)
|
|||
|
||||
!--------------------------------------------------------------------------------------------------
|
||||
! sanity checks for debugging
|
||||
if (debug_e < 1 .or. debug_e > product(myGrid)) call IO_error(602,ext_msg='element') ! selected element does not exist
|
||||
if (debug_i /= 1) call IO_error(602,ext_msg='IP') ! selected IP does not exist
|
||||
if (debug_element < 1 .or. debug_element > product(myGrid)) call IO_error(602,ext_msg='element') ! selected element does not exist
|
||||
if (debug_ip /= 1) call IO_error(602,ext_msg='IP') ! selected IP does not exist
|
||||
|
||||
end subroutine discretization_grid_init
|
||||
|
||||
|
|
|
|||
Some files were not shown because too many files have changed in this diff Show More
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Reference in New Issue