clogin2: Red Hat Enterprise Linux Server release 7.3 (Maipo)
Intel Compiler Version 18.0.1.163 Build 20171018
gcc v6.3.0, Python v2.7.5
module load intel/2018_u1
module load cuda/8.0.61
module load mvapich2/gcc/64/2.2rc1
# If you want to use gcc 6.3.0 to work with Intel Compiler 18
module load gcc/6.3.0
echo $MKLROOT
# Should be /pkg/intel/2018_u1/compilers_and_libraries_2018.1.163/linux/mkl
# Get the master release if CUDA is not being compiled.
cd /home/molpro/src
mkdir nwchem-6.8.1.opa.scalapack.cuda-tce
cd nwchem-6.8.1.opa.scalapack.cuda-tce
unzip ../nwchem-6.8.1-20180206.zip
mv nwchem-master nwchem-6.8.1
# Or get the 6.8.1 Branch to support multiple CUDA cards within one single node. Thanks to Edoardo Aprà!
git clone -b hotfix/release-6-8 https://github.com/nwchemgit/nwchem nwchem-6.8.1
# Get NWChem 7.0.0 master release from github.com
mkdir /lscratch/nwchem ; cd /lscratch/nwchem
wget https://github.com/nwchemgit/nwchem/releases/download/v7.0.0-release/nwchem-7.0.0-release.revision2c9a1c7c-src.2020-02-26.tar.bz2
mkdir -p Casper/i18gcc6
tar jxf nwchem-7.0.0-release.revision-2c9a1c7c-src.2020-02-26.tar.bz2 -C Casper/i18gcc6/
cd Casper/i18gcc6
export NWCHEM_ROOT=/lscratch/nwchem/Casper/i18gcc6
cd $NWCHEM_ROOT
# Intel MPI
export MPI_ROOT=$I_MPI_ROOT/intel64
export MPICC=$MPI_ROOT/bin/mpiicc
export MPICXX=$MPI_ROOT/bin/mpiicpc
export MPIFC=$MPI_ROOT/bin/mpiifort
# Starting here, refer to Jeff Hammond's page for NWChem with Intel Omni-PATH Architecture
# https://github.com/jeffhammond/HPCInfo/blob/master/ofi/NWChem-OPA.md
# Required minimal versions of tools (Already installed under /pkg/chem/sys/bin):
# M4_VERSION=1.4.17
# LIBTOOL_VERSION=2.4.4
# AUTOCONF_VERSION=2.69
# AUTOMAKE_VERSION=1.15
export PATH="/pkg/chem/sys/bin:$PATH"
export NWCHEM_ROOT=/lscratch/nwchem/Casper/i18gcc6
cd $NWCHEM_ROOT
# libfabric and ARMCI-MPI required for Intel OMNI-PATH Architecture; Casper is optional
#
### libfabric:
# Need to reorder /cm/local/apps/gcc/6.3.0/lib64 in front of /cm/local/apps/gcc/6.3.0/lib
# in the $LD_LIBRARY_PATH variable, otherwise the build will fail!
wget https://github.com/ofiwg/libfabric/archive/master.zip
unzip master.zip
mv libfabric-master libfabric
cd $NWCHEM_ROOT/libfabric/
./autogen.sh
mkdir $NWCHEM_ROOT/libfabric/build
cd $NWCHEM_ROOT/libfabric/build
../configure CC=icc CXX=icpc --enable-psm2 --disable-udp --disable-sockets --disable-rxm \
--prefix=$NWCHEM_ROOT/deps
## Default gcc 4.8.3 does not work; use gcc 6.3.0 fixed the problems.
make -j 16 >& make.log &
make install
cd $NWCHEM_ROOT
# Choose either ARMCI-MPI only, or with additional Casper support.
# But if Casper support is chosen, install Casper before AMRCI-MPI !
### Casper: See https://www.mcs.anl.gov/project/casper for details of asynchronous progress model
cd $NWCHEM_ROOT
git submodule init
git submodule update
# Fallback to Jeff's instruction:
./autogen.sh
mkdir $NWCHEM_ROOT/casper/build
cd $NWCHEM_ROOT/casper/build
../configure CC=$MPICC --prefix=$NWCHEM_ROOT/deps
make -j 16 >& make.log &
make install
cd $NWCHEM_ROOT
### End of Casper
### ARMCI-MPI:
git clone --depth 10 https://github.com/jeffhammond/armci-mpi.git || \
wget https://github.com/jeffhammond/armci-mpi/archive/master.zip && \
unzip master.zip
cd armci-mpi
./autogen.sh
mkdir $NWCHEM_ROOT/armci-mpi/build
cd $NWCHEM_ROOT/armci-mpi/build
../configure MPICC=$MPICC MPIEXEC=$MPI_ROOT/bin/mpirun --enable-win-allocate --enable-explicit-progress \
--prefix=$NWCHEM_ROOT/deps
# configure: WARNING: unrecognized options: --enable-win-allocate, --enable-explicit-progress
make -j 16 >& make.log &
make install
# Now testing ARMCI-MPI
make checkprogs -j8 | tee checkprogs.log
make check MPIEXEC="$MPI_ROOT/bin/mpirun -n 2" | tee check-mpiexec.log
# avoid loading mvapich2 modules to eliminate the following three errors
# FAIL: 3
# FAIL: tests/test_malloc
# FAIL: tests/test_malloc_irreg
# FAIL: tests/contrib/armci-test
### End of ARMCI-MPI
# Continue to compile NWChem, if gcc version >5, such as 6.3.0 cannot compile CUDA's memory.cu
# set "nvcc --compiler-bindir=<path to older GCC>" to use the old gcc 4.8.5 , see bashrc below
module unload gcc/6.3.0
cd $NWCHEM_ROOT
source ~nwchem/nwchem-config-backup/bashrc.nwchem700.opa.scalapack.cuda-tce.Casper
cd $NWCHEM_TOP/src
make nwchem_config >& nwchem_config.log &
make -j 32 >& make.log &
# End of NWChem compilation #
# Refer to Jeff Hammond's page above to setup the script of mpirun to work with Casper.
# Contents of ~nwchem/nwchem-config-backup/bashrc.nwchem700.opa.scalapack.cuda-tce.Casper
export NWCHEM_ROOT=/lscratch/nwchem/Casper/i18gcc6
export NWCHEM_TOP="${NWCHEM_ROOT}/nwchem-7.0.0"
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export USE_PYTHON64=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export NWCHEM_MODULES="all python"
export MRCC_METHODS=TRUE
export EACCSD=y
export IPCCSD=y
export CUDA="nvcc --compiler-bindir=/usr/bin"
export TCE_CUDA=Y
export CUDA_LIBS="-L/pkg/cuda/8.0.61/lib64 -lcudart -lcublas -lstdc++"
export CUDA_FLAGS="-arch sm_60 "
export CUDA_ARCH="-arch sm60"
export CUDA_INCLUDE="-I. -I/pkg/cuda/8.0.61/include"
export USE_OPENMP=T
export ARMCI_NETWORK=ARMCI
export EXTERNAL_ARMCI_PATH=${NWCHEM_ROOT}/deps
MPI_DIR=${MPI_ROOT}
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LIB="${MPI_DIR}/lib"
export MPI_INCLUDE="${MPI_DIR}/include"
MPICH_LIBS="-lmpifort -lmpi"
SYS_LIBS="-ldl -lrt -lpthread -static-intel"
export LIBMPI="-L${MPI_DIR}/lib -Wl,-rpath -Wl,${MPI_DIR}/lib ${MPICH_LIBS} ${SYS_LIBS}"
export CC=icc
export CXX=icpc
export FC=ifort
export F77=ifort
export BLAS_SIZE=8
export BLASOPT="-mkl=parallel -qopenmp"
export LAPACK_SIZE=8
export LAPACK_LIB="$BLASOPT"
export LAPACK_LIBS="$BLASOPT"
export USE_SCALAPACK=y
export SCALAPACK_SIZE=8
export SCALAPACK="-L${MKLROOT}/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_intel_thread \
-lmkl_core -lmkl_blacs_intelmpi_ilp64 -liomp5 -lpthread -lm -ldl"
