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Update scripts

This commit is contained in:
Paul Kent 2018-04-27 17:23:49 -04:00
parent 4eace48e78
commit 18dd01b2ad
2 changed files with 151 additions and 157 deletions
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126
tests/test_automation/nightly_ornl_oxygen.sh
View File

@ -34,11 +34,13 @@ echo --- Starting test builds and tests
# Specify GPU on oxygen for testing. Enquire via "nvidia-smi -L"
# GPU 0: Tesla K40c (UUID: GPU-224da96d-fb1a-955e-b082-a0f2214877e3)
export CUDA_VISIBLE_DEVICES=GPU-224da96d-fb1a-955e-b082-a0f2214877e3
export OXYGEN_KEPLER=GPU-224da96d-fb1a-955e-b082-a0f2214877e3
export OXYGEN_VOLTA=GPU-6bf1c875-b5de-2486-fd0e-ed4bca724ba1
export CUDA_VISIBLE_DEVICES=$OXYGEN_KEPLER
#Caution: intel2015 also builds QE and sets QE_BIN directory. Should be run ahead of intel2015_complex, intel2015_cuda, intel2015_cuda_complex
#Caution: intel2017 also builds QE and sets QE_BIN directory. Should be run ahead of intel2017_complex, intel2017_cuda, intel2017_cuda_complex etc.
#for sys in build_intel2017_nompi build_intel2017_nompi_soa build_intel2017 build_intel2017_soa build_intel2017_complex build_intel2017_complex_soa build_gcc_mkl build_gcc_cuda build_intel2017_mixed build_intel2017_mixed_soa build_intel2017_complex_mixed build_intel2017_complex_mixed_soa build_gcc_mkl_complex build_intel2015 build_intel2015_complex build_intel2015_cuda build_intel2015_cuda_complex build_gcc build_gcc_complex build_gcc_cuda_complex build_gcc_cuda_full build_gcc_cuda_complex_full build_gcc_mkl_soa build_gcc_cuda_soa
for sys in build_intel2017_nompi build_intel2017_nompi_soa build_intel2017 build_intel2017_soa build_intel2017_complex build_intel2017_complex_soa build_gcc_mkl build_gcc_cuda build_gcc_cuda_complex build_intel2017_mixed build_intel2017_mixed_soa build_intel2017_complex_mixed build_intel2017_complex_mixed_soa build_gcc_mkl_complex build_intel2015 build_intel2015_complex build_gcc build_gcc_complex build_gcc_mkl_soa build_gcc_cuda_soa
for sys in build_intel2017_nompi build_intel2017 build_gcc_cuda build_volta_gcc_cuda build_gcc_cuda_complex build_gcc_mkl_soa build_intel2017_soa build_intel2017_complex build_intel2017_complex_soa build_intel2017_mixed build_intel2017_mixed_soa build_intel2017_complex_mixed build_intel2017_complex_mixed_soa build_gcc_mkl_complex build_gcc build_gcc_complex build_gcc_mkl build_gcc_cuda_soa build_intel2017_nompi_soa
do
echo --- Building for $sys `date`
@ -51,9 +53,9 @@ fi
mkdir $sys
cd $sys
export PATH=/opt/local/bin:/opt/local/sbin:/usr/local/cuda-8.0/bin/:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin
export LD_LIBRARY_PATH=/usr/local/cuda-8.0/lib64
export CUDAVER=9.1
export PATH=/opt/local/bin:/opt/local/sbin:/usr/local/cuda-${CUDAVER}/bin/:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin
export LD_LIBRARY_PATH=/usr/local/cuda-${CUDAVER}/lib64
case $sys in
"build_gcc")
@ -127,7 +129,32 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Release
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_AFQMC=1 -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
#For Intel2017 we also setup QE
export QE_VERSION=6.2.1
# QE version 6.x unpacks to qe-; Older versions 5.x uses espresso-
export QE_PREFIX=qe-
export QE_BIN=${test_dir}/${sys}_QE/${QE_PREFIX}${QE_VERSION}/bin
echo --- QE_BIN set to ${QE_BIN}
if [ ! -e ${QE_BIN}/pw.x ]; then
# Start from clean build if no executable present
if [ -e ${test_dir}/${sys}_QE ]; then
rm -r -f ${test_dir}/${sys}_QE
fi
mkdir ${test_dir}/${sys}_QE
cd ${test_dir}/${sys}_QE
cp -p ../qmcpack/external_codes/quantum_espresso/*${QE_VERSION}* .
./download_and_patch_qe${QE_VERSION}.sh
cd ${QE_PREFIX}${QE_VERSION}
./configure CC=mpiicc MPIF90=mpiifort F77=mpiifort --with-scalapack=intel --with-hdf5=/home/pk7/apps/hdf5-1.10.1-intel-mpi
make pwall # No parallel build due to sometimes broken dependencies in QE build system
cd ..
cd ${test_dir}/${sys}
else
echo -- Found existing QE ${QE_VERSION} executable
fi
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -DBUILD_AFQMC=1 -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -193,53 +220,6 @@ case $sys in
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_intel2015")
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_MANPATH=$MANPATH
export OLD_NLSPATH=$NLSPATH
export OLD_CPATH=$CPATH
export OLD_LIBRARY_PATH=$LIBRARY_PATH
export OLD_MKLROOT=$MKLROOT
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-Release
#For Intel2015 we also setup QE
export QE_VERSION=5.3.0
export QE_BIN=${test_dir}/${sys}_QE/espresso-${QE_VERSION}/bin
echo --- QE_BIN set to ${QE_BIN}
if [ ! -e ${QE_BIN}/pw.x ]; then
# Start from clean build if no final executable present
if [ -e ${test_dir}/${sys}_QE ]; then
rm -r -f ${test_dir}/${sys}_QE
fi
mkdir ${test_dir}/${sys}_QE
cd ${test_dir}/${sys}_QE
cp -p ../qmcpack/external_codes/quantum_espresso/*${QE_VERSION}* .
./download_and_patch_qe${QE_VERSION}.sh
cd espresso-${QE_VERSION}
./configure --with-hdf5 HDF5_DIR=/usr/local/ MPIF90=mpiifort F90=mpiifort
# Espresso incorrect assumes we are using OpenMPI when IntelMPI is enabled.
# Update make.sys so correct MKL BLACS linked
mv make.sys make.sys_orig
sed 's/mkl_blacs_openmpi_lp64/mkl_blacs_intelmpi_lp64/' make.sys_orig >make.sys
make -j 24 pwall
cd ..
cd ${test_dir}/${sys}
else
echo -- Found existing QE ${QE_VERSION} executable
fi
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
export NLSPATH=$OLD_NLSPATH
export CPATH=$OLD_CPATH
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_gcc_complex")
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi
@ -287,7 +267,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Complex-Release
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -391,26 +371,6 @@ case $sys in
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_intel2015_complex")
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_MANPATH=$MANPATH
export OLD_NLSPATH=$NLSPATH
export OLD_CPATH=$CPATH
export OLD_LIBRARY_PATH=$LIBRARY_PATH
export OLD_MKLROOT=$MKLROOT
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-Complex-Release
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
export NLSPATH=$OLD_NLSPATH
export CPATH=$OLD_CPATH
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_gcc_cuda")
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi
@ -424,6 +384,22 @@ case $sys in
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
;;
"build_volta_gcc_cuda")
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_CUDA_VISIBLE_DEVICES=$CUDA_VISIBLE_DEVICES
export CUDA_VISIBLE_DEVICES=$OXYGEN_VOLTA
export PATH=$HOME/apps/openmpi-2.0.2/bin/:$PATH
export LD_LIBRARY_PATH=$HOME/apps/openmpi-2.0.2/lib/:$LD_LIBRARY_PATH
export QMCPACK_TEST_SUBMIT_NAME=Volta-GCC-CUDA-Release
ctest -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DQMC_CUDA=1 -DCUDA_ARCH="sm_70" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
# module unload mpi
export CUDA_VISIBLE_DEVICES=$OLD_CUDA_VISIBLE_DEVICES
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
;;
"build_gcc_cuda_soa")
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi

182
tests/test_automation/weekly_ornl_oxygen.sh
View File

@ -32,8 +32,15 @@ if [ -e qmcpack/CMakeLists.txt ]; then
echo --- Starting test builds and tests
#Caution: intel2015 also builds QE and sets QE_BIN directory. Should be run ahead of intel2015_complex, intel2015_cuda, intel2015_cuda_complex
#for sys in build_intel2017_nompi build_intel2017_nompi_soa build_intel2017 build_intel2017_soa build_intel2017_complex build_intel2017_complex_soa build_gcc_mkl build_gcc_cuda build_intel2017_mixed build_intel2017_complex_mixed build_intel2017_complex_mixed_soa build_gcc_mkl_complex build_intel2015 build_intel2015_complex build_intel2015_cuda build_intel2015_cuda_complex build_gcc build_gcc_complex build_gcc_cuda_complex build_gcc_cuda_full build_gcc_cuda_complex_full
# Specify GPU on oxygen for testing. Enquire via "nvidia-smi -L"
# GPU 0: Tesla K40c (UUID: GPU-224da96d-fb1a-955e-b082-a0f2214877e3)
export OXYGEN_KEPLER=GPU-224da96d-fb1a-955e-b082-a0f2214877e3
export OXYGEN_VOLTA=GPU-6bf1c875-b5de-2486-fd0e-ed4bca724ba1
export CUDA_VISIBLE_DEVICES=$OXYGEN_KEPLER
#Caution: intel2017 also builds QE and sets QE_BIN directory. Should be run ahead of intel2015_complex, intel2015_cuda, intel2015_cuda_complex
#for sys in build_intel2017_nompi build_intel2017_nompi_soa build_intel2017 build_intel2017_soa build_intel2017_complex build_intel2017_complex_soa build_gcc_mkl build_gcc_cuda build_intel2017_mixed build_intel2017_mixed_soa build_intel2017_complex_mixed build_intel2017_complex_mixed_soa build_gcc_mkl_complex build_intel2015 build_intel2015_complex build_intel2015_cuda build_intel2015_cuda_complex build_gcc build_gcc_complex build_gcc_cuda_complex build_gcc_cuda_full build_gcc_cuda_complex_full build_gcc_mkl_soa build_gcc_cuda_soa
#for sys in build_intel2017_nompi build_intel2017 build_gcc_cuda build_volta_gcc_cuda build_gcc_cuda_complex build_gcc_mkl_soa build_intel2017_soa build_intel2017_complex build_intel2017_complex_soa build_intel2017_mixed build_intel2017_mixed_soa build_intel2017_complex_mixed build_intel2017_complex_mixed_soa build_gcc_mkl_complex build_gcc build_gcc_complex build_gcc_mkl build_gcc_cuda_soa build_intel2017_nompi_soa
for sys in build_intel2017 build_intel2017_complex build_intel2017_soa build_intel2017_complex_soa
do
@ -47,9 +54,9 @@ fi
mkdir $sys
cd $sys
export PATH=/opt/local/bin:/opt/local/sbin:/usr/local/cuda-8.0/bin/:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin
export LD_LIBRARY_PATH=/usr/local/cuda-8.0/lib64
export CUDAVER=9.1
export PATH=/opt/local/bin:/opt/local/sbin:/usr/local/cuda-${CUDAVER}/bin/:/usr/local/bin:/usr/bin:/bin:/usr/sbin:/sbin
export LD_LIBRARY_PATH=/usr/local/cuda-${CUDAVER}/lib64
case $sys in
"build_gcc")
@ -80,6 +87,30 @@ case $sys in
source /opt/intel2017/mkl/bin/mklvars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=GCC-MKL-Release
ctest -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DBLA_VENDOR=Intel10_64lp_seq -DCMAKE_PREFIX_PATH=$MKLROOT/lib -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
# module unload mpi
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
export NLSPATH=$OLD_NLSPATH
export CPATH=$OLD_CPATH
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_gcc_mkl_soa")
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_MANPATH=$MANPATH
export OLD_NLSPATH=$NLSPATH
export OLD_CPATH=$CPATH
export OLD_LIBRARY_PATH=$LIBRARY_PATH
export OLD_MKLROOT=$MKLROOT
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi
export PATH=$HOME/apps/openmpi-2.0.2/bin/:$PATH
export LD_LIBRARY_PATH=$HOME/apps/openmpi-2.0.2/lib/:$LD_LIBRARY_PATH
source /opt/intel2017/mkl/bin/mklvars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=GCC-MKL-SoA-Release
ctest -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DENABLE_SOA=1 -DBLA_VENDOR=Intel10_64lp_seq -DCMAKE_PREFIX_PATH=$MKLROOT/lib -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
# module unload mpi
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
@ -99,7 +130,32 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Release
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_AFQMC=1 -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
#For Intel2017 we also setup QE
export QE_VERSION=6.2.1
# QE version 6.x unpacks to qe-; Older versions 5.x uses espresso-
export QE_PREFIX=qe-
export QE_BIN=${test_dir}/${sys}_QE/${QE_PREFIX}${QE_VERSION}/bin
echo --- QE_BIN set to ${QE_BIN}
if [ ! -e ${QE_BIN}/pw.x ]; then
# Start from clean build if no executable present
if [ -e ${test_dir}/${sys}_QE ]; then
rm -r -f ${test_dir}/${sys}_QE
fi
mkdir ${test_dir}/${sys}_QE
cd ${test_dir}/${sys}_QE
cp -p ../qmcpack/external_codes/quantum_espresso/*${QE_VERSION}* .
./download_and_patch_qe${QE_VERSION}.sh
cd ${QE_PREFIX}${QE_VERSION}
./configure CC=mpiicc MPIF90=mpiifort F77=mpiifort --with-scalapack=intel --with-hdf5=/home/pk7/apps/hdf5-1.10.1-intel-mpi
make pwall # No parallel build due to sometimes broken dependencies in QE build system
cd ..
cd ${test_dir}/${sys}
else
echo -- Found existing QE ${QE_VERSION} executable
fi
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -DBUILD_AFQMC=1 -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -118,7 +174,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-SoA-Release
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_AFQMC=1 -DENABLE_SOA=1 -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_AFQMC=1 -DENABLE_SOA=1 -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -137,7 +193,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-NoMPI-Release
ctest -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DQMC_MPI=0 -DBUILD_AFQMC=0 -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DQMC_MPI=0 -DBUILD_AFQMC=0 -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -156,54 +212,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-NoMPI-SoA-Release
ctest -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DQMC_MPI=0 -DENABLE_SOA=1 -DBUILD_AFQMC=0 -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
export NLSPATH=$OLD_NLSPATH
export CPATH=$OLD_CPATH
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_intel2015")
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_MANPATH=$MANPATH
export OLD_NLSPATH=$NLSPATH
export OLD_CPATH=$CPATH
export OLD_LIBRARY_PATH=$LIBRARY_PATH
export OLD_MKLROOT=$MKLROOT
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-Release
#For Intel2015 we also setup QE
export QE_VERSION=5.3.0
export QE_BIN=${test_dir}/${sys}_QE/espresso-${QE_VERSION}/bin
echo --- QE_BIN set to ${QE_BIN}
if [ ! -e ${QE_BIN}/pw.x ]; then
# Start from clean build if no final executable present
if [ -e ${test_dir}/${sys}_QE ]; then
rm -r -f ${test_dir}/${sys}_QE
fi
mkdir ${test_dir}/${sys}_QE
cd ${test_dir}/${sys}_QE
cp -p ../qmcpack/external_codes/quantum_espresso/*${QE_VERSION}* .
./download_and_patch_qe${QE_VERSION}.sh
cd espresso-${QE_VERSION}
./configure --with-hdf5 HDF5_DIR=/usr/local/ MPIF90=mpiifort F90=mpiifort
# Espresso incorrect assumes we are using OpenMPI when IntelMPI is enabled.
# Update make.sys so correct MKL BLACS linked
mv make.sys make.sys_orig
sed 's/mkl_blacs_openmpi_lp64/mkl_blacs_intelmpi_lp64/' make.sys_orig >make.sys
make -j 24 pwall
cd ..
cd ${test_dir}/${sys}
else
echo -- Found existing QE ${QE_VERSION} executable
fi
ctest -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DQMC_MPI=0 -DENABLE_SOA=1 -DBUILD_AFQMC=0 -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -259,7 +268,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Complex-Release
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -278,7 +287,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Complex-SoA-Release
ctest -DQMC_COMPLEX=1 -DENABLE_SOA=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DQMC_COMPLEX=1 -DENABLE_SOA=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -297,7 +306,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Mixed-Release
ctest -DQMC_MIXED_PRECISION=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DQMC_MIXED_PRECISION=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -316,7 +325,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Mixed-SoA-Release
ctest -DQMC_MIXED_PRECISION=1 -DENABLE_SOA=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV -E 'long' --timeout 1800
ctest -DQMC_MIXED_PRECISION=1 -DENABLE_SOA=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -335,7 +344,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Complex-Mixed-Release
ctest -DQMC_MIXED_PRECISION=1 -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DQMC_MIXED_PRECISION=1 -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -354,27 +363,7 @@ case $sys in
export OLD_MKLROOT=$MKLROOT
source /opt/intel2017/bin/compilervars.sh intel64
export QMCPACK_TEST_SUBMIT_NAME=Intel2017-Complex-Mixed-SoA-Release
ctest -DQMC_MIXED_PRECISION=1 -DQMC_COMPLEX=1 -DENABLE_SOA=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
export NLSPATH=$OLD_NLSPATH
export CPATH=$OLD_CPATH
export LIBRARY_PATH=$OLD_LIBRARY_PATH
export MKLROOT=$OLD_MKLROOT
;;
"build_intel2015_complex")
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_MANPATH=$MANPATH
export OLD_NLSPATH=$NLSPATH
export OLD_CPATH=$CPATH
export OLD_LIBRARY_PATH=$LIBRARY_PATH
export OLD_MKLROOT=$MKLROOT
source /opt/intel/bin/compilervars.sh intel64
source /opt/intel/impi_latest/bin64/mpivars.sh
export QMCPACK_TEST_SUBMIT_NAME=Intel2015-Complex-Release
ctest -DQMC_COMPLEX=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DQE_BIN=${QE_BIN} -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
ctest -DQMC_MIXED_PRECISION=1 -DQMC_COMPLEX=1 -DENABLE_SOA=1 -DCMAKE_C_COMPILER=mpiicc -DCMAKE_CXX_COMPILER=mpiicpc -DBUILD_LMYENGINE_INTERFACE=1 -DHDF5_ROOT=/home/pk7/apps/hdf5-1.10.1-intel-mpi/ -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
export MANPATH=$OLD_MANPATH
@ -392,6 +381,35 @@ case $sys in
export LD_LIBRARY_PATH=$HOME/apps/openmpi-2.0.2/lib/:$LD_LIBRARY_PATH
export QMCPACK_TEST_SUBMIT_NAME=GCC-CUDA-Release
ctest -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DQMC_CUDA=1 -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
# module unload mpi
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
;;
"build_volta_gcc_cuda")
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export OLD_CUDA_VISIBLE_DEVICES=$CUDA_VISIBLE_DEVICES
export CUDA_VISIBLE_DEVICES=$OXYGEN_VOLTA
export PATH=$HOME/apps/openmpi-2.0.2/bin/:$PATH
export LD_LIBRARY_PATH=$HOME/apps/openmpi-2.0.2/lib/:$LD_LIBRARY_PATH
export QMCPACK_TEST_SUBMIT_NAME=Volta-GCC-CUDA-Release
ctest -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DQMC_CUDA=1 -DCUDA_ARCH="sm_70" -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
# module unload mpi
export CUDA_VISIBLE_DEVICES=$OLD_CUDA_VISIBLE_DEVICES
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH
;;
"build_gcc_cuda_soa")
# module() { eval `/usr/bin/modulecmd sh $*`; }
# module load mpi
export OLD_PATH=$PATH
export OLD_LD_LIBRARY_PATH=$LD_LIBRARY_PATH
export PATH=$HOME/apps/openmpi-2.0.2/bin/:$PATH
export LD_LIBRARY_PATH=$HOME/apps/openmpi-2.0.2/lib/:$LD_LIBRARY_PATH
export QMCPACK_TEST_SUBMIT_NAME=GCC-CUDA-SoA-Release
ctest -DCMAKE_C_COMPILER=mpicc -DCMAKE_CXX_COMPILER=mpicxx -DQMC_CUDA=1 -DENABLE_SOA=1 -DQMC_DATA=${QMC_DATA} -DENABLE_TIMERS=1 -S $PWD/../qmcpack/CMake/ctest_script.cmake,release -VV --timeout 7200
# module unload mpi
export PATH=$OLD_PATH
export LD_LIBRARY_PATH=$OLD_LD_LIBRARY_PATH