7Aug19
#!/bin/sh
NAME=lammps-stable_7Aug2019
VERSION=7Aug19
INSTALL_PREFIX=/local/apl/lx/lammps7Aug19-CUDABASEDIR=/home/users/${USER}/Software/LAMMPS/${VERSION}
LAMMPS_TARBALL=${BASEDIR}/${NAME}.tar.gz
TESTS_ARCHIVE=${BASEDIR}/lammps-testing-master.20191023.zipWORKDIR=/work/users/${USER}
#WORKDIR=/home/users/${USER}/ramdisk
LAMMPS_WORKDIR=${WORKDIR}/${NAME}
TESTS_WORKDIR=${WORKDIR}/lammps-testing-masterVMD_MOLFILE_INC=/local/apl/lx/vmd193/lib/plugins/include
PARALLEL=12
#------------------------------------------------------------------
umask 0022
export LANG=Cmodule purge
module load intel_parallelstudio/2017update8
module load cuda/9.1
module load cmake/3.8.2export CC=mpiicc
export CXX=mpiicpc
export FC=mpiifort
export MPICC=mpiicc
export MPICXX=mpiicpc
export MPIFC=mpiifortcd ${WORKDIR}
if [ -d ${NAME} ]; then
mv ${NAME} lammps_erase
rm -rf lammps_erase &
fiif [ -d lammps-testing-master ]; then
mv lammps-testing-master lammps-testing-master_erase
rm -rf lammps-testing-master_erase &
fitar zxf ${LAMMPS_TARBALL}
unzip ${TESTS_ARCHIVE}cd ${NAME}
mkdir build && cd build# Disabled PKGs:
# ADIOS, QUIP, QMMM, VTK: noavail
# MSCG: gsl too old
# KOKKOS: not sure what this is
# KIM: incompatible with "make install"? Build itself works fine.cmake ../cmake \
-DLAMMPS_MACHINE=rccs \
-DLAMMPS_LIB_SUFFIX=rccs \
-DENABLE_TESTING=on \
-DLAMMPS_TESTING_SOURCE_DIR=${TESTS_WORKDIR} \
-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \
-DCMAKE_C_COMPILER=mpiicc \
-DCMAKE_CXX_COMPILER=mpiicpc \
-DCMAKE_Fortran_COMPILER=mpiifort \
-DCMAKE_MPI_C_COMPILER=mpiicc \
-DCMAKE_MPI_CXX_COMPILER=mpiicpc \
-DCMAKE_MPI_Fortran_COMPILER=mpiifort \
-DBUILD_LIB=on \
-DBUILD_TOOLS=on \
-DBUILD_MPI=on \
-DBUILD_OMP=on \
-DFFT=MKL \
-DFFT_SINGLE=off \
-DDOWNLOAD_LATTE=on \
-DDOWNLOAD_SCAFACOS=on \
-DDOWNLOAD_VORO=on \
-DDOWNLOAD_PLUMED=on \
-DDOWNLOAD_EIGEN3=on \
-DMOLFILE_INCLUDE_DIRS=${VMD_MOLFILE_INC} \
-DWITH_JPEG=yes \
-DWITH_PNG=yes \
-DWITH_GZIP=yes \
-DGPU_API=cuda \
-DGPU_ARCH=sm_60 \
-DPKG_OPT=on \
-DPKG_USER-OMP=on \
-DPKG_USER-INTEL=on \
-DPKG_GPU=on \
-DPKG_KOKKOS=off \
-DPKG_ASPHERE=on \
-DPKG_BODY=on \
-DPKG_CLASS2=on \
-DPKG_COLLOID=on \
-DPKG_COMPRESS=on \
-DPKG_CORESHELL=on \
-DPKG_DIPOLE=on \
-DPKG_GRANULAR=on \
-DPKG_KSPACE=on \
-DPKG_LATTE=on \
-DPKG_MANYBODY=on \
-DPKG_MC=on \
-DPKG_MESSAGE=on \
-DPKG_MISC=on \
-DPKG_MOLECULE=on \
-DPKG_MPIIO=on \
-DPKG_PERI=on \
-DPKG_POEMS=on \
-DPKG_PYTHON=on \
-DPKG_QEQ=on \
-DPKG_REPLICA=on \
-DPKG_RIGID=on \
-DPKG_SHOCK=on \
-DPKG_SNAP=on \
-DPKG_SPIN=on \
-DPKG_SRD=on \
-DPKG_USER-ATC=on \
-DPKG_USER-AWPMD=on \
-DPKG_USER-BOCS=on \
-DPKG_USER-CGDNA=on \
-DPKG_USER-CGSDK=on \
-DPKG_USER-COLVARS=on \
-DPKG_USER-DIFFRACTION=on \
-DPKG_USER-DPD=on \
-DPKG_USER-DRUDE=on \
-DPKG_USER-EFF=on \
-DPKG_USER-FEP=on \
-DPKG_USER-H5MD=on \
-DPKG_USER-LB=on \
-DPKG_USER-MANIFOLD=on \
-DPKG_USER-MEAMC=on \
-DPKG_USER-MESO=on \
-DPKG_USER-MGPT=on \
-DPKG_USER-MISC=on \
-DPKG_USER-MOFFF=on \
-DPKG_USER-MOLFILE=on \
-DPKG_USER-NETCDF=on \
-DPKG_USER-PHONON=on \
-DPKG_USER-PLUMED=on \
-DPKG_USER-PTM=on \
-DPKG_USER-QTB=on \
-DPKG_USER-REAXC=on \
-DPKG_USER-SCAFACOS=on \
-DPKG_USER-SDPD=on \
-DPKG_USER-SMD=on \
-DPKG_USER-SMTBQ=on \
-DPKG_USER-SPH=on \
-DPKG_USER-TALLY=on \
-DPKG_USER-UEF=on \
-DPKG_USER-YAFF=on \
-DPKG_VORONOI=on \
-DCMAKE_LIBRARY_PATH=/local/apl/lx/cuda-9.1/lib64/stubs \
-DCMAKE_BUILD_TYPE=Releasemake -j ${PARALLEL}
#make test && make install
make install
ASPHERE, BODY, CLASS2, COLLOID, COMPRESS, CORESHELL, DIPOLE, GRANULAR, KSPACE, LATTE, MANYBODY, MC, MESSAGE, MISC, MOLECULE, PERI, POEMS, QEQ, REPLICA, RIGID, SHOCK, SPIN, SNAP, SRD, PYTHON, MPIIO, VORONOI, OPT, GPU
USER-ATC, USER-AWPMD, USER-BOCS, USER-CGDNA, USER-MESO, USER-CGSDK, USER-COLVARS, USER-DIFFRACTION, USER-DPD, USER-DRUDE, USER-EFF, USER-FEP, USER-H5MD, USER-LB, USER-MANIFOLD, USER-MEAMC, USER-MGPT, USER-MISC, USER-MOFFF, USER-MOLFILE, USER-NETCDF, USER-PHONON, USER-PLUMED, USER-PTM, USER-QTB, USER-REAXC, USER-SCAFACOS, USER-SDPD, USER-SMD, USER-SMTBQ, USER-SPH, USER-TALLY, USER-UEF, USER-YAFF, USER-OMP, USER-INTEL