diff --git a/scripts/build_condo-mod.sh b/scripts/build_condo-mod.sh index d9abe034..4dfe5fc6 100755 --- a/scripts/build_condo-mod.sh +++ b/scripts/build_condo-mod.sh @@ -3,9 +3,6 @@ #Before compiling, load the following modules: source scripts/modules.condo-mod -# We need to define the cmake blas vendor option here to find the right one. -BLAS_VENDOR=OpenBLAS - MGMOL_ROOT=`pwd` INSTALL_DIR=${MGMOL_ROOT}/install @@ -15,16 +12,17 @@ BUILD_DIR=${MGMOL_ROOT}/build mkdir -p ${BUILD_DIR} cd ${BUILD_DIR} +SCALAPACK_DIR=/home/q8j/Software/ScaLapack/scalapack-2.2.2 + # call cmake cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_CXX_COMPILER=mpiCC \ -DCMAKE_Fortran_COMPILER=mpif77 \ - -DBLA_VENDOR=${BLAS_VENDOR} \ -DMGMOL_USE_HDF5P=OFF \ -DMGMOL_WITH_CLANG_FORMAT=ON \ -DCMAKE_PREFIX_PATH=${HOME}/bin \ - -DSCALAPACK_LIBRARY="${SCALAPACK_DIR}/lib/libscalapack.a;/lib64/libgfortran.so.3" \ + -DSCALAPACK_LIBRARY="${SCALAPACK_DIR}/lib/libscalapack.a;/lib64/libgfortran.so.5" \ -DMPIEXEC_EXECUTABLE=${OPENMPI_DIR}/bin/mpiexec \ .. diff --git a/scripts/build_condo.sh b/scripts/build_condo.sh index 3a349cbe..68aa16dc 100755 --- a/scripts/build_condo.sh +++ b/scripts/build_condo.sh @@ -1,41 +1,30 @@ #/bin/bash ## An example script to build on ONRL condo systems (CADES). -## This script assumes intel/ mkl libraries are being used. #Before compiling, load the following modules: source scripts/modules.condo -# set some environment variables using loaded module path -export SCALAPACK_ROOT=${MKLROOT} - -# We need to define the cmake blas vendor option here to find the right one. -BLAS_VENDOR=Intel10_64lp - -# manually set the location of BLACS libraries for scalapack -BLACS_LIB=${MKLROOT}/lib/intel64 - MGMOL_ROOT=`pwd` -INSTALL_DIR=${MGMOL_ROOT}/mgmol_install +INSTALL_DIR=${MGMOL_ROOT}/install mkdir -p ${INSTALL_DIR} BUILD_DIR=${MGMOL_ROOT}/build mkdir -p ${BUILD_DIR} cd ${BUILD_DIR} +SCALAPACK_DIR=/home/q8j/Software/ScaLapack/scalapack-2.2.2 + # call cmake cmake -DCMAKE_INSTALL_PREFIX=${INSTALL_DIR} \ -DCMAKE_BUILD_TYPE=Release \ -DCMAKE_CXX_COMPILER=mpiCC \ -DCMAKE_Fortran_COMPILER=mpif77 \ - -DHDF5_LIBRARIES=${HDF5_DIR}/lib/libhdf5.so \ - -DHDF5_HL_LIBRARIES=${HDF5_DIR}/lib/libhdf5_hl.so \ - -DHDF5_INCLUDE_DIRS=${HDF5_DIR}/include \ - -DBLA_VENDOR=${BLAS_VENDOR} \ + -DMGMOL_USE_HDF5P=OFF \ -DMGMOL_WITH_CLANG_FORMAT=ON \ -DCMAKE_PREFIX_PATH=${HOME}/bin \ + -DSCALAPACK_LIBRARY="${SCALAPACK_DIR}/lib/libscalapack.a;/lib64/libgfortran.so.5" \ -DMPIEXEC_EXECUTABLE=${OPENMPI_DIR}/bin/mpiexec \ - -DSCALAPACK_BLACS_LIBRARY=${BLACS_LIB}/libmkl_blacs_openmpi_lp64.so \ .. # call make install diff --git a/scripts/modules.condo b/scripts/modules.condo index 6f27e62b..de36562f 100644 --- a/scripts/modules.condo +++ b/scripts/modules.condo @@ -1,6 +1,5 @@ -module load PE-intel/3.0 -module load boost/1.67.0-pe3 -module load mkl -module load hdf5_parallel/1.10.3 -module load cmake/3.18.4 +module load hdf5 +module load boost +module load cmake module load python +module load openblas diff --git a/scripts/modules.condo-mod b/scripts/modules.condo-mod index 18377905..de36562f 100644 --- a/scripts/modules.condo-mod +++ b/scripts/modules.condo-mod @@ -1,7 +1,5 @@ -module load PE-gnu/3.0 -module load hdf5-parallel/1.8.20 +module load hdf5 module load boost -module load cmake/3.20.3 -module load python/3.6.6 -module load openBLAS/0.2.19 -module load scalapack/2.0.2 +module load cmake +module load python +module load openblas diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt index d90b9ac0..61f4c3e5 100644 --- a/tests/CMakeLists.txt +++ b/tests/CMakeLists.txt @@ -547,7 +547,7 @@ add_test(NAME ReplicatedSP2 ${CMAKE_CURRENT_SOURCE_DIR}/../potentials) add_test(NAME testMD_D72 COMMAND ${PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/MD_D72/test.py - ${MPIEXEC} --oversubscribe ${MPIEXEC_NUMPROC_FLAG} 5 ${MPIEXEC_PREFLAGS} + ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 5 ${MPIEXEC_PREFLAGS} ${CMAKE_CURRENT_BINARY_DIR}/../src/mgmol-opt ${CMAKE_CURRENT_SOURCE_DIR}/MD_D72/mgmol_quench.cfg ${CMAKE_CURRENT_SOURCE_DIR}/MD_D72/mgmol_md.cfg @@ -601,7 +601,7 @@ add_test(NAME ChebyshevMVP if(NOT ${MGMOL_WITH_MAGMA}) add_test(NAME testShortSighted COMMAND ${PYTHON_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/ShortSighted/test.py - ${MPIEXEC} --oversubscribe ${MPIEXEC_NUMPROC_FLAG} 5 ${MPIEXEC_PREFLAGS} + ${MPIEXEC} ${MPIEXEC_NUMPROC_FLAG} 5 ${MPIEXEC_PREFLAGS} ${CMAKE_CURRENT_BINARY_DIR}/../src/mgmol-opt ${CMAKE_CURRENT_SOURCE_DIR}/ShortSighted/quench.cfg ${CMAKE_CURRENT_SOURCE_DIR}/ShortSighted/md.cfg