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Merge branch 'spring-cleaning' into 'development' 

spring cleaning

See merge request damask/DAMASK!360
This commit is contained in:
Sharan Roongta 2021-04-04 18:47:52 +00:00
parent 7371c421d4 194b0386c5
commit 565dab1206
246 changed files with 664 additions and 104277 deletions
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153
.gitlab-ci.yml
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@ -1,18 +1,15 @@
---
stages:
- prepareAll
- prepare
- python
- deprecated
- compile
- grid
- marc
- fortran
- performance
- createPackage
- createDocumentation
- saveDocumentation
- updateMaster
- deploy
- backup
- update_master
- distclean
- clean
- releaseLock
###################################################################################################
before_script:
@ -74,7 +71,7 @@ variables:
###################################################################################################
checkout:
stage: prepareAll
stage: prepare
before_script:
- echo $CI_PIPELINE_ID >> $LOCAL_HOME/GitLabCI.queue
- while [ $(awk "/$CI_PIPELINE_ID/{print NR}" $LOCAL_HOME/GitLabCI.queue) != 1 ];
@ -89,100 +86,37 @@ checkout:
- git checkout $CI_COMMIT_SHA
- git submodule update --init
- source env/DAMASK.sh
- make processing
- ./installation/symlink_Processing.py
except:
- master
- release
###################################################################################################
pytest_python:
processing:
stage: python
script:
- cd $DAMASKROOT/python
- pytest --basetemp=${TESTROOT}/python -v
- COLUMNS=256 pytest --basetemp=${TESTROOT}/python -v --cov --cov-report=term
- coverage report --fail-under=90
except:
- master
- release
###################################################################################################
Pre_SeedGeneration:
stage: deprecated
script: PreProcessing_SeedGeneration/test.py
except:
- master
- release
Pre_GeomGeneration:
stage: deprecated
script: PreProcessing_GeomGeneration/test.py
except:
- master
- release
Pre_GeomModification:
stage: deprecated
script: PreProcessing_GeomModification/test.py
except:
- master
- release
Pre_General:
stage: deprecated
preprocessing_deprecated:
stage: python
script: PreProcessing/test.py
except:
- master
- release
Post_General:
stage: deprecated
script: PostProcessing/test.py
except:
- master
- release
Post_GeometryReconstruction:
stage: deprecated
script: spectral_geometryReconstruction/test.py
except:
- master
- release
Post_addCurl:
stage: deprecated
script: addCurl/test.py
except:
- master
- release
Post_addDivergence:
stage: deprecated
script: addDivergence/test.py
except:
- master
- release
Post_addGradient:
stage: deprecated
script: addGradient/test.py
except:
- master
- release
Post_OrientationAverageMisorientation:
stage: deprecated
script:
- OrientationAverageMisorientation/test.py
except:
- master
- release
###################################################################################################
compile_grid_Intel:
stage: compile
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel
- COLUMNS=256 pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_Intel
except:
- master
- release
@ -192,7 +126,7 @@ compile_mesh_Intel:
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel
- COLUMNS=256 pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_Intel
except:
- master
- release
@ -202,7 +136,7 @@ compile_grid_GNU:
script:
- module load $GNUCompiler $MPI_GNU $PETSc_GNU
- cd pytest
- pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU
- COLUMNS=256 pytest -k 'compile and grid' --basetemp=${TESTROOT}/compile_grid_GNU
except:
- master
- release
@ -212,17 +146,17 @@ compile_mesh_GNU:
script:
- module load $GNUCompiler $MPI_GNU $PETSc_GNU
- cd pytest
- pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU
- COLUMNS=256 pytest -k 'compile and mesh' --basetemp=${TESTROOT}/compile_mesh_GNU
except:
- master
- release
compile_MARC:
compile_Marc:
stage: compile
script:
- module load $IntelMarc $HDF5Marc $MSC
- cd pytest
- pytest -k 'compile and Marc' --basetemp=${TESTROOT}/compile_Marc
- COLUMNS=256 pytest -k 'compile and Marc' --basetemp=${TESTROOT}/compile_Marc
except:
- master
- release
@ -252,34 +186,25 @@ setup_mesh:
- release
###################################################################################################
pytest_fortran:
stage: grid
core:
stage: fortran
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd pytest
- pytest -k 'not compile' --basetemp=${TESTROOT}/fortran -v
except:
- master
- release
Plasticity_DetectChanges:
stage: grid
script: Plasticity_DetectChanges/test.py
- COLUMNS=256 pytest -k 'not compile' --basetemp=${TESTROOT}/fortran -v
except:
- master
- release
Phenopowerlaw_singleSlip:
stage: grid
stage: fortran
script: Phenopowerlaw_singleSlip/test.py
except:
- master
- release
###################################################################################################
J2_plasticBehavior:
stage: marc
stage: fortran
script:
- module load $IntelMarc $HDF5Marc $MSC
- J2_plasticBehavior/test.py
@ -294,7 +219,7 @@ SpectralRuntime:
script:
- module load $IntelCompiler $MPI_Intel $PETSc_Intel
- cd $DAMASKROOT
- make clean grid processing OPTIMIZATION=AGGRESSIVE
- make clean grid OPTIMIZATION=AGGRESSIVE
- cd $LOCAL_HOME/performance # location of old results
- git checkout . # undo any changes (i.e. run time data from non-development branch)
- cd $DAMASKROOT/PRIVATE/testing
@ -304,8 +229,8 @@ SpectralRuntime:
- release
###################################################################################################
createTar:
stage: createPackage
source_distribution:
stage: deploy
script:
- cd $(mktemp -d)
- $DAMASKROOT/PRIVATE/releasing/deployMe.sh $CI_COMMIT_SHA
@ -313,18 +238,18 @@ createTar:
- master
- release
###################################################################################################
Python:
stage: createDocumentation
library_documentation:
stage: deploy
script:
- echo 'tbd one matesting1'
- cd $DAMASKROOT/PRIVATE/documenting/sphinx
- make html
except:
- master
- release
##################################################################################################
backupData:
stage: saveDocumentation
backup_runtime_measurement:
stage: backup
script:
- cd $LOCAL_HOME/performance # location of new runtime results
- git commit -am"${CI_PIPELINE_ID}_${CI_COMMIT_SHA}"
@ -335,8 +260,8 @@ backupData:
- development
##################################################################################################
mergeIntoMaster:
stage: updateMaster
merge_into_master:
stage: update_master
script:
- cd $DAMASKROOT
- export TESTEDREV=$(git describe) # might be detached from development branch
@ -354,8 +279,8 @@ mergeIntoMaster:
- development
###################################################################################################
removeData:
stage: clean
remove_data:
stage: distclean
before_script:
- echo "Removing data and lock of pipeline $CI_PIPELINE_ID"
script:
@ -366,8 +291,8 @@ removeData:
- release
###################################################################################################
removeLock:
stage: releaseLock
remove_lock:
stage: clean
before_script:
- echo "Removing lock of pipeline $CI_PIPELINE_ID"
when: always

2
LICENSE
View File

@ -1,4 +1,4 @@
Copyright 2011-21 Max-Planck-Institut für Eisenforschung GmbH
Copyright 2011-2021 Max-Planck-Institut für Eisenforschung GmbH
DAMASK is free software: you can redistribute it and/or modify
it under the terms of the GNU General Public License as published by

18
Makefile
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@ -1,26 +1,24 @@
SHELL = /bin/sh
########################################################################################
# Makefile for the installation of DAMASK
########################################################################################
###################################################################################################
# One-command-build invoking CMake (meant for developers, should not be part of the distribution)
###################################################################################################
.PHONY: all
all: grid mesh processing
all: grid mesh
.PHONY: grid
grid:
@cmake -B build/grid -DDAMASK_SOLVER=GRID -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
@cmake --build build/grid --parallel ${DAMASK_NUM_THRADS}
@cmake --build build/grid --parallel
@cmake --install build/grid
.PHONY: mesh
mesh:
@cmake -B build/mesh -DDAMASK_SOLVER=MESH -DCMAKE_INSTALL_PREFIX=${PWD} -DCMAKE_BUILD_TYPE=${BUILD_TYPE} -DBUILDCMD_POST=${BUILDCMD_POST} -DBUILDCMD_PRE=${BUILDCMD_PRE} -DOPTIMIZATION=${OPTIMIZATION} -DOPENMP=${OPENMP}
@cmake --build build/mesh --parallel ${DAMASK_NUM_THRADS}
@cmake --build build/mesh --parallel
@cmake --install build/mesh
.PHONY: clean
clean:
@rm -rf build
.PHONY: processing
processing:
@./installation/symlink_Processing.py ${MAKEFLAGS}

2
PRIVATE

@ -1 +1 @@
Subproject commit 6abcd3dba91f37c747eae04c6695949e819ec54b
Subproject commit f1ac733d5eb90de1cdcaf79a261157c9034f8136

9
cmake/Compiler-GNU.cmake
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@ -117,6 +117,8 @@ set (COMPILE_FLAGS "${COMPILE_FLAGS} -ffpe-summary=all")
# Runtime debugging
set (DEBUG_FLAGS "${DEBUG_FLAGS} -ffpe-trap=invalid,zero,overflow")
# stop execution if floating point exception is detected (NaN is silent)
# Additional options
# -ffpe-trap=precision,denormal,underflow
set (DEBUG_FLAGS "${DEBUG_FLAGS} -g")
# Generate symbolic debugging information in the object file
@ -126,8 +128,13 @@ set (DEBUG_FLAGS "${DEBUG_FLAGS} -fdump-core")
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fcheck=all")
# checks for (array-temps,bounds,do,mem,pointer,recursion)
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fstack-protector-all")
# Inserts a guard variable onto the stack frame for all functions
set (DEBUG_FLAGS "${DEBUG_FLAGS} -fsanitize=undefined")
# detect undefined behavior
# Additional options
# -ffpe-trap=precision,denormal,underflow
# -fsanitize=address,leak,thread
#------------------------------------------------------------------------------------------------
# precision settings

3
examples/ConfigFiles/Homogenization_Damage_NonLocal.config
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@ -1,3 +0,0 @@
damage nonlocal
initialDamage 1.0
(output) damage

3
examples/ConfigFiles/Homogenization_Isostrain_SX.config
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@ -1,3 +0,0 @@
[SX]
mech isostrain
nconstituents 1

3
examples/ConfigFiles/Homogenization_Isostrain_Taylor2.config
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@ -1,3 +0,0 @@
[Taylor2]
mech isostrain
nconstituents 2

3
examples/ConfigFiles/Homogenization_None_Dummy.config
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@ -1,3 +0,0 @@
[directSX]
mech none

19
examples/ConfigFiles/Homogenization_RGC_8Grains.config
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@ -1,19 +0,0 @@
[8Grains]
mech RGC
nconstituents 8
clustersize 2 2 2 # product of these numbers must be equal to nconstituents(!)
clusterorientation 0.0 0.0 0.0 # orientation of cluster in terms of zxz Euler-angles in degree (random if not present)
# clusterorientation 0.0 26.57 0.0 # [012]
# clusterorientation 0.0 45.00 0.0 # [011]
# clusterorientation 0.0 26.57 24.10 # [112]
# clusterorientation 0.0 45.00 19.47 # [122]
# clusterorientation 0.0 45.00 35.26 # [111]
grainsize 4.0e-6 4.0e-6 2.0e-6 # in [m]
overproportionality 2.0e+0 # typical range between 0.001 to 1000
scalingparameter 1.0e+1 # typical range between 0.001 to 1000
(output) constitutivework
(output) magnitudemismatch
(output) penaltyenergy
(output) volumediscrepancy
(output) averagerelaxrate
(output) maximumrelaxrate

3
examples/ConfigFiles/Homogenization_Thermal_Conduction.config
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@ -1,3 +0,0 @@
thermal conduction
t0 270.0
(output) temperature

2
examples/ConfigFiles/Phase_Damage.config
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@ -1,2 +0,0 @@
damage_diffusion11 1.0
damage_mobility 0.001

8
examples/ConfigFiles/Phase_None_IsotropicVolumePreservation.config
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@ -1,8 +0,0 @@
[IsotropicVolumePreservation]
elasticity hooke
plasticity none
### Material parameters ###
lattice_structure iso
C11 100.0e9
C12 66.6666667e9

15
examples/ConfigFiles/Phase_None_Orthorhombic.config
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@ -1,15 +0,0 @@
[Orthorombic]
elasticity hooke
plasticity none
lattice_structure orthorhombic
c11 106.75e9
c22 106.75e9
c33 106.75e9
c12 60.41e9
c13 60.41e9
c23 60.41e9
c44 28.34e9
c55 28.34e9
c66 28.34e9

21
examples/ConfigFiles/Phase_Phenopowerlaw_Gold.yaml
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@ -1,21 +0,0 @@
# parameters fitted by D. Ma to:
# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35-43
# DOI: 10.1016/S0749-6419(95)00043-7
Gold:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {type: hooke, C_11: 191e9, C_12: 162e9, C_44: 42.2e9}
plastic:
type: phenopowerlaw
output: [xi_sl]
N_sl: [12]
n_sl: 83
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
a_sl: 1.0
xi_0_sl: [26e6]
xi_inf_sl: [53e6]

4
examples/ConfigFiles/Phase_Thermal.config
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@ -1,4 +0,0 @@
thermal_conductivity11 237.0
specific_heat 910.0
mass_density 2700.0
reference_temperature 300.0

5
examples/ConfigFiles/Source_Damage_IsoBrittle.config
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@ -1,5 +0,0 @@
(source) damage_isoBrittle
isobrittle_criticalStrainEnergy 1400000.0
isobrittle_atol 0.01
isobrittle_N 1.0
(output) isoBrittle_DrivingForce

2
examples/ConfigFiles/Source_Thermal_Dissipation.config
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@ -1,2 +0,0 @@
(source) thermal_dissipation
dissipation_ColdWorkCoeff 0.95

20
examples/ConfigFiles/debug.yaml
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@ -1,20 +0,0 @@
### debugging parameters ###
## case sensitive keys
# example:
# --------
# 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
marc: [basic] # MSC.MARC FEM solver possible values: basic
#
# Parameters for selective
element: 1 # selected element for debugging
integrationpoint: 1 # selected integration point for debugging
grain: 1 # selected grain at ip for debugging

0
examples/MSC.Marc/material.config → examples/Marc/material.config
View File

0
examples/MSC.Marc/rotation.mud → examples/Marc/rotation.mud
View File

7
examples/SpectralMethod/EshelbyInclusion/config/elastic_Ti.config
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@ -1,7 +0,0 @@
elasticity hooke
c11 160.0e9
c12 90.0e9
c13 66.0e9
c33 181.7e9
c44 46.5e9

11
examples/SpectralMethod/EshelbyInclusion/config/elastic_fullyAnisotropic.config
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@ -1,11 +0,0 @@
elasticity hooke
c11 100.0e9
c22 100.0e9
c33 100.0e9
c12 0.0e9
c13 0.0e9
c23 0.0e9
c44 50.0e9
c55 50.0e9
c66 50.0e9

4
examples/SpectralMethod/EshelbyInclusion/config/elastic_isotropic.config
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@ -1,4 +0,0 @@
elasticity hooke
c11 100.0e9
c12 0.0e9

3
examples/SpectralMethod/EshelbyInclusion/config/thermal.config
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@ -1,3 +0,0 @@
reference_temperature 300.0
specific_heat 1
mass_density 1

8
examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_Ti.config
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@ -1,8 +0,0 @@
(kinematics) thermal_expansion
thermal_expansion11 9.5e-6
thermal_expansion22 9.5e-6
thermal_expansion33 5.6e-6
(source) thermal_externalheat
externalheat_time 0 500 500.001 1000 # 500 secs supplying 1 Watt, then removing 1 Watt
externalheat_rate 1 1 -1 -1

9
examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_fullyAnisotropic.config
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@ -1,9 +0,0 @@
(kinematics) thermal_expansion
thermal_expansion11 5e-6
thermal_expansion22 10e-6
thermal_expansion33 20e-6
lattice_structure orthorhombic
(source) thermal_externalheat
externalheat_time 0 500 500.001 1000 # 500 secs supplying 1 Watt, then removing 1 Watt
externalheat_rate 1 1 -1 -1

6
examples/SpectralMethod/EshelbyInclusion/config/thermalExpansion_isotropic.config
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@ -1,6 +0,0 @@
(kinematics) thermal_expansion
thermal_expansion11 10e-6
(source) thermal_externalheat
externalheat_time 0 500 500.001 1000 # 500 secs supplying 1 Watt, then removing 1 Watt
externalheat_rate 1 1 -1 -1

427
examples/SpectralMethod/EshelbyInclusion/geom/Ti_Ti.geom
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@ -1,427 +0,0 @@
9 header
geom_addPrimitive v2.0.1-1073-gc544fa1 -c 32 32 32 -d -16 -16 -16 inclusion.geom
geom_canvas v2.0.1-1073-gc544fa1 -o 16 16 16 -g 32 32 32
geom_translate v2.0.1-1073-gc544fa1 -s 1,2,2,6 Ti_Ti.geom
geom_pack v2.0.1-1073-gc544fa1 Ti_Ti.geom isotropic_anisotropic.geom isotropic_isotropic.geom isotropic_rotated.geom
grid a 32 b 32 c 32
size x 0.5 y 0.5 z 0.5
origin x 0.25 y 0.25 z 0.25
homogenization 1
microstructures 2
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examples/SpectralMethod/EshelbyInclusion/geom/isotropic_anisotropic.geom
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examples/SpectralMethod/EshelbyInclusion/geom/isotropic_isotropic.geom
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427
examples/SpectralMethod/EshelbyInclusion/geom/isotropic_rotated.geom
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9 header
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geom_pack v2.0.1-1073-gc544fa1 Ti_Ti.geom isotropic_anisotropic.geom isotropic_isotropic.geom isotropic_rotated.geom
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122
examples/SpectralMethod/EshelbyInclusion/material.config
View File

@ -1,122 +0,0 @@
#-------------------#
<homogenization>
#-------------------#
[direct]
mech none
thermal adiabatic
t0 330.0
(output) temperature
#-------------------#
<phase>
#-------------------#
#.................
[isotropic matrix]
lattice_structure iso
plasticity none
{config/elastic_isotropic.config}
{config/thermal.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[Ti matrix]
lattice_structure hex
c/a 1.587
plasticity none
{config/elastic_Ti.config}
{config/thermal.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[isotropic inclusion]
lattice_structure iso
plasticity none
{config/elastic_isotropic.config}
{config/thermal.config}
{config/thermalExpansion_isotropic.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[anisotropic inclusion]
lattice_structure orthorhombic
plasticity none
{config/elastic_fullyAnisotropic.config}
{config/thermal.config}
{config/thermalExpansion_fullyAnisotropic.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#.................
[Ti inclusion]
lattice_structure hex
c/a 1.587
plasticity none
{config/elastic_Ti.config}
{config/thermal.config}
{config/thermalExpansion_Ti.config}
(output) f
(output) p
(output) fe
(output) fi
(output) fp
#--------------------------#
<microstructure>
#--------------------------#
[isotropic matrix]
(constituent) phase 1 texture 1 fraction 1.0
[Ti matrix]
(constituent) phase 2 texture 1 fraction 1.0
[isotropic inclusion]
(constituent) phase 3 texture 1 fraction 1.0
[anisotropic inclusion]
(constituent) phase 4 texture 1 fraction 1.0
[rotated inclusion]
(constituent) phase 4 texture 2 fraction 1.0
[Ti inclusion]
(constituent) phase 5 texture 1 fraction 1.0
#--------------------------#
<texture>
#--------------------------#
[cube]
(gauss) phi1 0.0 Phi 0.0 phi2 0.0
[rotated]
(gauss) phi1 0.0 Phi 45.0 phi2 0.0

5
examples/SpectralMethod/EshelbyInclusion/numerics.config
View File

@ -1,5 +0,0 @@
#spectralsolver polarisation
spectralderivative fwbw_difference
err_div_tolrel 1e-3
itmin 2
petsc_options -mech_snes_type anderson -mech_snes_anderson_beta 1.0 -mech_snes_anderson_restart 10 -thermal_snes_type anderson -thermal_snes_anderson_beta 1.0

1
examples/SpectralMethod/EshelbyInclusion/thermal.load
View File

@ -1 +0,0 @@
Fdot 0 0 0 0 0 0 0 0 0 stress * * * * * * * * * time 1000 incs 10

0
examples/ConfigFiles/Kinematics_Thermal_Expansion.config → examples/config/Kinematics_Thermal_Expansion.config
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0
examples/ConfigFiles/Phase_DisloUCLA_Tungsten.config → examples/config/Phase_DisloUCLA_Tungsten.config
View File

0
examples/ConfigFiles/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml → examples/config/Phase_Dislotwin_TWIP-Steel-FeMnC.yaml
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0
examples/ConfigFiles/Phase_Dislotwin_Tungsten.yaml → examples/config/Phase_Dislotwin_Tungsten.yaml
View File

0
examples/ConfigFiles/Phase_Isotropic_AluminumIsotropic.yaml → examples/config/Phase_Isotropic_AluminumIsotropic.yaml
View File

0
examples/ConfigFiles/Phase_Isotropic_FreeSurface.yaml → examples/config/Phase_Isotropic_FreeSurface.yaml
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6
examples/ConfigFiles/Phase_Nonlocal_Aluminum.config → examples/config/Phase_Nonlocal_Aluminum.config
View File

@ -1,6 +1,4 @@
[Aluminum]
elasticity hooke
plasticity nonlocal
/nonlocal/
@ -25,10 +23,6 @@ plasticity nonlocal
lattice_structure fcc
Nslip 12 # number of slip systems
c11 106.75e9 # elastic constants
c12 60.41e9
c44 28.34e9
burgers 2.86e-10 # Burgers vector in m
rhoSglEdgePos0 0.25e10 # Initial positive edge single dislocation density in m/m**3 (per slip family)
rhoSglEdgeNeg0 0.25e10 # Initial negative edge single dislocation density in m/m**3 (per slip family)

3
examples/ConfigFiles/Phase_Nonlocal_Nickel.config → examples/config/Phase_Nonlocal_Nickel.config
View File

@ -24,9 +24,6 @@ plasticity nonlocal
lattice_structure fcc
Nslip 12 # number of slip systems per family
c11 246.5e9
c12 147.3e9
c44 124.7e9
burgers 2.48e-10 # Burgers vector in m
rhoSglEdgePos0 6e10 # Initial positive edge single dislocation density in m/m**3
rhoSglEdgeNeg0 6e10 # Initial negative edge single dislocation density in m/m**3

0
examples/ConfigFiles/Phase_Phenopowerlaw_Aluminum.yaml → examples/config/Phase_Phenopowerlaw_Aluminum.yaml
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0
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Ferrite.yaml → examples/config/Phase_Phenopowerlaw_BCC-Ferrite.yaml
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0
examples/ConfigFiles/Phase_Phenopowerlaw_BCC-Martensite.yaml → examples/config/Phase_Phenopowerlaw_BCC-Martensite.yaml
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2
examples/ConfigFiles/Phase_Phenopowerlaw_Magnesium.yaml → examples/config/Phase_Phenopowerlaw_Magnesium.yaml
View File

@ -25,4 +25,4 @@ Magnesium:
dot_gamma_0_tw: 0.001
n_sl: 20
n_tw: 20
f_sl_sat_tw: 10.0
f_sat_sl_tw: 10.0

0
examples/ConfigFiles/Phase_Phenopowerlaw_cpTi.yaml → examples/config/Phase_Phenopowerlaw_cpTi.yaml
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12
examples/config/debug.yaml Normal file
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@ -0,0 +1,12 @@
phase: [basic, extensive, selective]
CPFEM: [basic, extensive, selective]
# options for selective debugging
element: 1
integrationpoint: 1
constituent: 1
# solver-specific
mesh: [PETSc]
grid: [basic, rotation, PETSc]
Marc: [basic]

0
examples/ConfigFiles/Homogenization_Isostrain_Parallel3.config → examples/config/homogenization/Homogenization_Isostrain_Parallel3.config
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10
examples/config/homogenization/mechanical/RGC_8grains.yaml Normal file
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@ -0,0 +1,10 @@
8Grains:
N_constituents: 8
mechanical:
type: RGC
D_alpha: [4.0e-06, 4.0e-06, 2.0e-06]
a_g: [0.0, 0.0, 0.0]
c_alpha: 2.0
cluster_size: [2, 2, 2]
output: [M, Delta_V, avg_a_dot, max_a_dot]
xi_alpha: 10.0

3
examples/config/homogenization/mechanical/isostrain_Taylor2.yaml Normal file
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@ -0,0 +1,3 @@
Taylor2:
N_constituents: 2
mechanical: {type: isostrain}

2
examples/ConfigFiles/numerics.yaml → examples/config/numerics.yaml
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@ -42,12 +42,10 @@ grid:
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

4
examples/config/phase/Al.yaml Normal file
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@ -0,0 +1,4 @@
lattice: cF
rho: 2700
references:
- en.wikipedia.org/wiki/Aluminium

4
examples/config/phase/Fe.yaml Normal file
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@ -0,0 +1,4 @@
lattice: cI
rho: 7874
references:
- en.wikipedia.org/wiki/Iron

4
examples/config/phase/Ni.yaml Normal file
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@ -0,0 +1,4 @@
lattice: cF
rho: 8908
references:
- en.wikipedia.org/wiki/Nickel

2
examples/config/phase/alpha-Ti.yaml Normal file
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@ -0,0 +1,2 @@
lattice: hP
c/a: 1.587

1
examples/config/phase/bcc.yaml Normal file
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@ -0,0 +1 @@
lattice: cI

8
examples/config/phase/damage/anisobrittle_cubic.yaml Normal file
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@ -0,0 +1,8 @@
N_cl: [3]
dot_o: 1e-3
g_crit: [0.50e7]
q: 20
s_crit: [0.006666]
type: anisobrittle
D_11: 1.0
M: 0.001

1
examples/config/phase/fcc.yaml Normal file
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@ -0,0 +1 @@
lattice: cF

8
examples/config/phase/mechanical/elastic/Hooke_Al.yaml Normal file
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@ -0,0 +1,8 @@
type: Hooke
references:
- J. Vallin et al.,
Journal of Applied Physics 35(6), 1825-1826, 1964,
10.1063/1.1713749
C_11: 107.3e9
C_12: 60.8e9
C_44: 28.3e9

8
examples/config/phase/mechanical/elastic/Hooke_Au.yaml Normal file
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@ -0,0 +1,8 @@
type: Hooke
references:
- J.P. Hirth and J. Lothe,
Theory of Dislocations, 1982,
John Wiley & Sons
C_11: 186e9
C_12: 157e9
C_44: 42e9

8
examples/config/phase/mechanical/elastic/Hooke_Fe.yaml Normal file
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@ -0,0 +1,8 @@
type: Hooke
references:
- J.P. Hirth and J. Lothe,
Theory of Dislocations, 1982,
John Wiley & Sons
C_11: 242e9
C_12: 146.5e9
C_44: 11.2e9

8
examples/config/phase/mechanical/elastic/Hooke_Ni.yaml Normal file
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@ -0,0 +1,8 @@
type: Hooke
references:
- J.P. Hirth and J. Lothe,
Theory of Dislocations, 1982,
John Wiley & Sons
C_11: 246.5e9
C_12: 147.3e9
C_44: 124.7e9

10
examples/config/phase/mechanical/elastic/Hooke_cpTi.yaml Normal file
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@ -0,0 +1,10 @@
type: Hooke
references:
- L. Wang et al.,
Acta Materialia 132, 598-610, 2017,
10.1016/j.actamat.2017.05.015
C_11: 162.4e9
C_33: 181.6e9
C_44: 47.2e9
C_12: 92e9
C_13: 69e9

23
examples/config/phase/mechanical/plastic/dislotwin_IF-steel.yaml Normal file
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@ -0,0 +1,23 @@
type: dislotwin
references:
- K. Sedighiani et al.,
International Journal of Plasticity, 134, 102779, 2020
10.1016/j.ijplas.2020.102779
- K. Sedighiani et al.,
Mechanics of Materials, submitted
N_sl: [12, 12]
b_sl: [2.49e-10, 2.49e-10]
rho_mob_0: [2.81e12, 2.8e12]
rho_dip_0: [1.0, 1.0] # not given
v_0: [1.4e3, 1.4e3]
Q_s: [1.57e-19, 1.57e-19] # Delta_F
tau_0: [454e6, 454e6]
p_sl: [0.325, 0.325]
q_sl: [1.55, 1.55]
i_sl: [23.3, 23.3]
D_a: 7.4 # C_anni
B: [0.001, 0.001]
h_sl_sl: [0.1, 0.1, 0.72, 0.053, 0.137, 0.073]
D_0: 4.000E-05
Q_cl: 5.400E-19 # no recovery!
D: 40e-6 # estimated

14
examples/config/phase/mechanical/plastic/phenopowerlaw_Au.yaml Normal file
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@ -0,0 +1,14 @@
# parameters fitted by D. Ma to:
# On the mathematical description of the tensile stress-strain curves of polycrystalline face centered cubic metals
# International Journal of Plasticity, Volume 12, Issue 1, 1996, Pages 35-43
# DOI: 10.1016/S0749-6419(95)00043-7
type: phenopowerlaw
output: [xi_sl]
N_sl: [12]
n_sl: 83
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
a_sl: 1.0
xi_0_sl: [26e6]
xi_inf_sl: [53e6]

4
examples/config/phase/thermal/adiabatic.yaml Normal file
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@ -0,0 +1,4 @@
c_p: 1
K_11: 0
K_22: 0
K_33: 0

4
examples/config/phase/thermal/fast-convection.yaml Normal file
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@ -0,0 +1,4 @@
c_p: 1
K_11: 1e30
K_22: 1e30
K_33: 1e30

2
examples/config/phase/thermal/source/dissipation_generic.yaml Normal file
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@ -0,0 +1,2 @@
type: dissipation
kappa: .9

3
examples/config/phase/thermal/source/externalheat_ramp-and-hold.yaml Normal file
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@ -0,0 +1,3 @@
type: externalheat
f_T: [1, 1, 0, 0]
t_n: [0, 500, 500.001, 1000]

3
examples/grid/20grains.seeds
View File

@ -1,6 +1,3 @@
3 header
grid a 16 b 16 c 16
random seed 0
1_pos 2_pos 3_pos 1_euler 2_euler 3_euler
0.375488 0.161813 0.891040 197.572861 16.816409 129.422844
0.187988 0.849313 0.953540 257.468172 53.250534 157.331503

38
examples/grid/material.yaml
View File

@ -4,6 +4,25 @@ homogenization:
N_constituents: 1
mechanical: {type: pass}
phase:
Aluminum:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
plastic:
type: phenopowerlaw
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
xi_0_sl: [31e6]
xi_inf_sl: [63e6]
material:
- homogenization: SX
constituents:
@ -105,22 +124,3 @@ material:
- phase: Aluminum
v: 1.0
O: [0.7729330445886478, 0.21682179052722322, -0.5207379472917645, 0.2905078484066341]
phase:
Aluminum:
lattice: cF
mechanical:
output: [F, P, F_e, F_p, L_p, O]
elastic: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
plastic:
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
dot_gamma_0_sl: 0.001
h_0_sl_sl: 75e6
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]

206
examples/mesh/material.yaml
View File

@ -1,15 +1,16 @@
homogenization:
SX:
N_constituents: 1
mechanics: {type: none}
mechanics: {type: pass}
phase:
Aluminum:
lattice: cF
mechanics:
output: [F, P, F_e, F_p, L_p]
elasticity: {C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9, type: hooke}
elasticity: {type: Hooke, C_11: 106.75e9, C_12: 60.41e9, C_44: 28.34e9}
plasticity:
type: phenopowerlaw
N_sl: [12]
a_sl: 2.25
atol_xi: 1.0
@ -18,508 +19,507 @@ phase:
h_sl_sl: [1, 1, 1.4, 1.4, 1.4, 1.4]
n_sl: 20
output: [xi_sl]
type: phenopowerlaw
xi_0_sl: [31e6]
xi_inf_sl: [63e6]
material:
- constituents:
- O: [0.12807292351503236, 0.22200469518411023, 0.6352813278477609, -0.7285114110750144]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.372279509887385, 0.7538147166654958, 0.5325170025119552, -0.09796418474222598]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.36250483607280015, 0.1909385526545633, 0.22801354774620894, 0.883256777487838]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.732294920525089, 0.5171063011556195, -0.1407961220188403, 0.4201448258669421]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.708826030342622, -0.6702053835750753, -0.20103371291967786, -0.08930760776907508]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5987257793404215, -0.07651654961032513, 0.5682302685884709, 0.5592736545277363]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.06694940093926707, -0.30782756132267486, -0.12043616569331547, 0.9414112279960869]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.18461382116884548, -0.6204161624733774, -0.29958251820830917, 0.700893599028564]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.9169840196863235, -0.06434514294945529, -0.39316017660689456, -0.02061760774585527]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6721337568887824, 0.25328061978301336, 0.695177984796291, 0.028508068111876502]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5634397986285561, 0.5706880594373327, 0.08060455928790704, 0.5919067808017289]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5400408176755693, -0.4956697116684921, 0.14064883310776702, 0.6654963245008945]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.07812412485408982, 0.5540083408137547, 0.5031719732018802, -0.6586268631089227]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.41240828720357114, -0.026821321952330345, -0.06656740215323173, -0.9081678271691396]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3658567189933218, -0.6119251240676276, 0.3102501533620181, -0.6288412725331445]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.2308179184918794, 0.26432722557112004, -0.14038019870347257, -0.925822664518926]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.4363489638426341, -0.5213523479018052, -0.37065469878209856, -0.6327767421148525]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.15751083378097516, -0.5830676086424881, -0.7731435878587035, -0.19357554997086668]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.41698573506483805, 0.5882742372124636, 0.4716906164392004, 0.5075079122021035]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.17835925061073415, -0.7576341567357145, 0.5458453874401553, 0.3102116620619653]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.016537212068790805, -0.06560032016255024, -0.9814007903497085, 0.17965413246716677]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7933419088044938, -0.4975616690562898, 0.002907610903989995, 0.35075995640778657]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3635770516878745, -0.09660008514915623, 0.36238757501055235, 0.8527340713921895]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.35469467802378446, 0.900798059498047, 0.14285057027288334, -0.20578691882349764]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.06696575255653868, 0.5321303636902097, -0.6166115894646206, 0.5763184985417141]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.31809816235976984, 0.4876502255202392, -0.7296452532806524, -0.3586483249903866]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.2549514949878876, 0.05524371396681128, 0.9470351218726387, -0.18727612023499066]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3760153183052231, -0.4217640210815424, 0.6443784334217433, -0.515270827295598]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6102174060370085, -0.022958466699548683, -0.6694455254088741, -0.42302519391438936]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5254549417230717, 0.20193294294562072, -0.19303567281299983, -0.8036525491739303]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7169626866664082, -0.6629494257626796, -0.1589260699014312, -0.14561960415653047]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.040377943142626056, 0.7396298011497441, -0.661651923110657, -0.11633620074048379]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8080395996415211, -0.5263437715228787, 0.22303374382245625, -0.1424436334371638]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.21962598047172166, 0.45293590819075397, -0.06718005388282963, -0.8614524549466163]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7348220818417669, 0.06949262003518837, 0.20336956395879577, 0.643310270595446]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.27437168454785316, 0.607839586873941, -0.06548653269996256, -0.7422686369382898]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5821287086059501, 0.5669682803260325, -0.47414005369298196, 0.338916428054065]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3970593041780103, 0.8246645098423279, -0.36199337531483944, 0.1767290338352959]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5081480477127669, 0.3204901365034085, 0.7369345512733142, -0.3098372171791651]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6953483497932282, -0.7005111230189092, -0.030120917781595695, -0.15769454422590312]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.20780780106593144, -0.4156481640905742, -0.859796494212616, -0.2116660342236624]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.875449475108018, 0.334405906289409, 0.08321243768586052, 0.3388754883231179]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.4878954087431437, -0.201899911445109, -0.016443700876142255, 0.8490724943061776]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.809006993377334, -0.4511704605616954, 0.3107581234699541, 0.21303119227133527]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.2783061701232137, -0.37155930333092624, 0.2983006011383234, 0.833970090075238]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8685487200401724, 0.4286175969913296, 0.2073677875225473, -0.13750882576751258]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8559566148691011, 0.23856401969856064, 0.39423286552950637, 0.23453342982075753]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.1756511736975092, 0.07342062889304078, -0.04772989392115008, -0.9805498119207986]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7200508938250222, 0.6735134759580867, -0.1233849919850085, 0.11261639204619212]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.047335400154722915, 0.49129103138311975, 0.525630527898618, -0.6928961181271857]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.28118642835330543, 0.5395929890335265, 0.40425497687514045, 0.6828993427786086]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.006026285215314257, -0.1679148292265234, -0.7479485565815042, -0.6421380308936511]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.334648430137024, 0.6496056109679386, -0.1394793624167455, 0.6682577989560725]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7232075581792949, -0.28960085183792955, -0.6223046032924913, -0.07641436467093393]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.47299579296952254, -0.5670338162851795, -0.5015824290282452, 0.45073572957146774]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5759837103124865, 0.47483366659316206, 0.13338249877309968, -0.6519086312861638]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.2133016608721166, 0.8062208250934307, -0.14645674169152062, 0.5320345904807013]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7863833344402563, 0.15848713668741257, 0.5963350020823727, 0.02945579927053303]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.2759341654421687, -0.6656009677995011, 0.632033964698132, -0.2852520910949854]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3400173283191303, 0.2790322396525497, 0.05686903943434476, -0.8962673362513095]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3090337373688507, -0.6179184060817985, -0.40306280271429823, -0.6001794478831014]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.48435626950922916, 0.11609254154182697, 0.8072509012091782, 0.31665045157465316]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.9341912300459765, 0.06381865157465592, -0.2688666295423878, 0.22566493067132626]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.3246762949389304, -0.8214600528123802, 0.1647217509197912, -0.43892531245318767]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.22010536155962523, 0.3952675899243737, -0.4188983380967744, 0.787300034616946]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.4751050223053463, -0.4218758221556333, 0.4821369300658099, -0.6031915028641082]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.880861720439117, 0.09303992127699898, 0.06428592081503388, 0.459666752004941]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.017063839192766467, -0.6261860403002049, 0.7746195154331581, 0.0869739882680612]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8252329561137333, 0.43850926617938535, -0.16721886267130043, 0.314226102648273]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.4088699582548411, 0.5235534931618994, 0.2277666883750278, -0.7119265641211392]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.31369184472576933, -0.5429805343259477, -0.5533576236189442, -0.5482380014906362]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8207922579932034, -0.40913772106857016, -0.29054259084664685, 0.2729311219362013]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.39996686955088523, 0.8073277952554248, -0.42163315248684, 0.10234167769627939]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.14522555946678525, -0.9642883914638805, -0.07079650136982708, -0.20986969852590256]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8609444342657742, -0.4171158046302133, 0.08690127066297638, -0.2779159149664443]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.09931399908465133, 0.16026167862873547, -0.3511391996430844, 0.9171445831617433]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6587918595877198, 0.6189906598816806, 0.0005033162297445391, 0.42760214615103187]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7412785017238798, -0.6379030203895805, -0.20813887288112973, -0.016252047736315157]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5032998395625615, -0.8189944544199759, -0.2752734056777696, 0.012724278061564797]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.30815895127983317, 0.20282878988385175, 0.8579906660791383, -0.3574221029279561]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.0912817179686122, 0.5543695707221443, -0.21745503821012058, 0.7981574615193918]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.718183481882936, 0.6611923783626078, 0.21674094418893908, 0.007777419738431369]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.641563954107516, 0.47603559168775506, 0.3154268571613459, 0.512144223844938]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.8439024683820513, 0.43153248029761754, -0.2652577072450959, -0.1767673359360896]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.17482457972766288, 0.13632980653604765, -0.729153335123429, -0.6474457228612067]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.5462682331321344, -0.6419412420912892, 0.5193526292629735, -0.14062469786856494]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.06193959356412827, 0.9446609987066811, 0.2955015499517284, 0.12828841821354212]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.13005379758833394, -0.4761566918831448, -0.8677539374042601, -0.0579992985057245]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.12401013449245081, -0.9269166108137696, 0.1869992698940139, -0.30079620376558064]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6368058430024911, 0.28319472159332215, 0.09883070908659818, -0.7102897710941695]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7479222172438762, 0.5613955239110566, -0.3036337525818155, -0.18235670258786588]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.13628779568798424, -0.7300975764648174, 0.27927071064003745, -0.6085975975678171]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.24072388217536397, -0.41900940030067935, -0.16600482052691715, 0.859607779497087]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.75515292090621, 0.08155675624188279, -0.050775397210192544, 0.6484708324946223]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.6714109994800408, 0.44985122714627734, -0.39700997413825245, -0.4349991076392517]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.42120801893902454, -0.5534446724220495, -0.5021395923844388, 0.5139441887103136]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.021268573686443606, 0.024774237164421335, -0.3057203971540149, -0.9515613084348569]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.7264452778402825, -0.06307246428220294, -0.667017211813705, -0.15292861634499988]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.23746818259636918, 0.6362552151914914, 0.7106717442450251, -0.18366773077418935]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX
- constituents:
- O: [0.24869738401636882, 0.6772930680861174, -0.5511240766607762, 0.4191490942740014]
fraction: 1.0
v: 1.0
phase: Aluminum
homogenization: SX

53
installation/mods_MarcMentat/2018.1/Marc_tools/comp_damask_hmp
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@ -1,53 +0,0 @@
#!/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

53
installation/mods_MarcMentat/2018.1/Marc_tools/comp_damask_lmp
View File

@ -1,53 +0,0 @@
#!/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

53
installation/mods_MarcMentat/2018.1/Marc_tools/comp_damask_mp
View File

@ -1,53 +0,0 @@
#!/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

41
installation/mods_MarcMentat/2018.1/Marc_tools/comp_user.original
View File

@ -1,41 +0,0 @@
#!/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

804
installation/mods_MarcMentat/2018.1/Marc_tools/include_linux64
View File

@ -1,804 +0,0 @@
#
# General definitions for the Marc 2018.1 version
#
# EM64T
#
# Linux RedHat 7.1 / SuSE 11 SP4
#
# 64 bit MPI version
#
# Intel(R) Fortran Intel(R) 64 Compiler XE for applications
# running on Intel(R) 64, Version 17.0.2.174 Build 20170213
#
# Intel(R) C Intel(R) 64 Compiler XE for applications
# running on Intel(R) 64, Version 17.0.2.174 Build 20170213
#
# 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
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/"
# 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 $METIS"
if test "$_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=" $FORT_OPT -save -zero"
fi
FORTLOW="$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 -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-qopenmp -qopenmp-threadprivate=compat\
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
DFORTRANMP="$FCOMP -c -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=2018.1 -DDAMASKVERSION=$DAMASKVERSION \
-qopenmp -qopenmp-threadprivate=compat\
$MUMPS_INCLUDE $I8DEFINES -DLinux -DLINUX -DLinux_intel $FDEFINES $DDM $SOLVERFLAGS -I$KDTREE2_MOD"
DFORTHIGHMP="$FCOMP -c -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=2018.1 -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 $MPITYPE = intelmpi
then
if test "$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 $MPITYPE = hpmpi
then
if test "$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 $SFMATDIR/sfclib.a "
else
SFLIB=" "
fi
OPENMP="-qopenmp"
if test "$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 "
MAXNUM=1000000

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installation/mods_MarcMentat/2018.1/Marc_tools/include_linux64.original
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@ -1,774 +0,0 @@
#
# General definitions for the Marc 2018.1 version
#
# EM64T
#
# Linux RedHat 7.1 / SuSE 11 SP4
#
# 64 bit MPI version
#
# Intel(R) Fortran Intel(R) 64 Compiler XE for applications
# running on Intel(R) 64, Version 17.0.2.174 Build 20170213
#
# Intel(R) C Intel(R) 64 Compiler XE for applications
# running on Intel(R) 64, Version 17.0.2.174 Build 20170213
#
# 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/"
# 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 $METIS"
if test "$_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=" $FORT_OPT -save -zero"
fi
FORTLOW="$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 $MPITYPE = intelmpi
then
if test "$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 $MPITYPE = hpmpi
then
if test "$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 $KDTREE2_LIB/kdtree2.a "
SOLVERLIBS_DLL=${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 $SFMATDIR/sfclib.a "
else
SFLIB=" "
fi
OPENMP="-qopenmp"
if test "$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 "
MAXNUM=1000000

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5
installation/mods_MarcMentat/2018.1/Mentat_bin/edit_window
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@ -1,5 +0,0 @@
#!/bin/sh
# This script opens a window running an editor.
# The command to invoke the editor is specified during DAMASK installation
%EDITOR% $*

18
installation/mods_MarcMentat/2018.1/Mentat_bin/edit_window.original
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@ -1,18 +0,0 @@
#!/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 $*

8
installation/mods_MarcMentat/2018.1/Mentat_bin/kill1.original
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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

8
installation/mods_MarcMentat/2018.1/Mentat_bin/kill4
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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

8
installation/mods_MarcMentat/2018.1/Mentat_bin/kill5
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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

8
installation/mods_MarcMentat/2018.1/Mentat_bin/kill6
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@ -1,8 +0,0 @@
#!/bin/sh
if [ "$1" = "" ]; then
echo "usage: $0 job_name"
exit 1
fi
echo STOP > $1.cnt

186
installation/mods_MarcMentat/2018.1/Mentat_bin/submit1.original
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@ -1,186 +0,0 @@
#!/bin/sh
#
# The exit status of this script is read by Mentat.
# Normal exit status is 0.
#
DIR=/tmp/msc/marc2018.1
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
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$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 -autorst $autorst \
$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

187
installation/mods_MarcMentat/2018.1/Mentat_bin/submit4
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@ -1,187 +0,0 @@
#!/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
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$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 -autorst $autorst \
$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

187
installation/mods_MarcMentat/2018.1/Mentat_bin/submit5
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@ -1,187 +0,0 @@
#!/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
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$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 -autorst $autorst \
$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

187
installation/mods_MarcMentat/2018.1/Mentat_bin/submit6
View File

@ -1,187 +0,0 @@
#!/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
autorst=$4
copy_datfile="-ci $5"
copy_postfile="-cr $6"
scr_dir=$7
dcoup=$8
assem_recov_nthread=$9
shift 9 # cannot use $10, $11, ...
nthread=$1
nsolver=$2
mode=$3
gpu=$4
if [ "$slv" != "" -a "$slv" != "marc" ]; then
slv="-iam sfm"
else
slv=""
fi
if [ "$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 -autorst $autorst \
$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

2703
installation/mods_MarcMentat/2018.1/Mentat_menus/job_run.ms
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2568
installation/mods_MarcMentat/2018.1/Mentat_menus/job_run.ms.original
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53
installation/mods_MarcMentat/2018/Marc_tools/comp_damask_hmp
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@ -1,53 +0,0 @@
#!/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

53
installation/mods_MarcMentat/2018/Marc_tools/comp_damask_lmp
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@ -1,53 +0,0 @@
#!/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

53
installation/mods_MarcMentat/2018/Marc_tools/comp_damask_mp
View File

@ -1,53 +0,0 @@
#!/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

41
installation/mods_MarcMentat/2018/Marc_tools/comp_user.original
View File

@ -1,41 +0,0 @@
#!/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

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