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Merged
jeanlucf22 merged 1 commit into from
Jul 14, 2025
Merged

Adapt to new environment on condo @ ORNL #348

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8 changes: 3 additions & 5 deletions scripts/build_condo-mod.sh
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Original file line number Diff line number Diff line change
Expand Up @@ -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=${MGMOL_ROOT}/install
Expand All @@ -15,16 +12,17 @@ BUILD_DIR=${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 \
..

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21 changes: 5 additions & 16 deletions scripts/build_condo.sh
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Original file line number Diff line number Diff line change
@@ -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
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9 changes: 4 additions & 5 deletions scripts/modules.condo
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Original file line number Diff line number Diff line change
@@ -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
10 changes: 4 additions & 6 deletions scripts/modules.condo-mod
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Original file line number Diff line number Diff line change
@@ -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
4 changes: 2 additions & 2 deletions tests/CMakeLists.txt
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Expand Up @@ -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
Expand Down Expand Up @@ -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
Expand Down