16Mar18
#!/bin/sh
VERSION=16Mar18
INSTALL_PREFIX=/local/apl/lx/lammps16Mar18BASEDIR=/home/users/${USER}
LAMMPS_TARBALL=${BASEDIR}/lammps-stable.tar.gz
WORKDIR=/work/users/${USER}PARALLEL=12
#-- libs
VMD_PLUGIN_INC=`echo /local/apl/lx/vmd193/lib/plugins/include | sed -e 's/\//\\\\\//g'` # molfile
VORO_VER=0.4.6 # voronoi
VORO=http://math.lbl.gov/voro++/download/dir/voro++-${VORO_VER}.tar.gz#------------------------------------------------------------------
umask 0022cd ${WORKDIR}
if [ -d lammps-${VERSION} ]; then
mv lammps-${VERSION} lammps_erase
rm -rf lammps_erase &
fitar zxf ${LAMMPS_TARBALL}
cd lammps-${VERSION}# setup makefiles, libraries, and external resources
## main
sed -e "/intel_cpu_intelmpi/s/.*/# rccs = USER-INTEL package, Intel MPI, MKL FFT/" src/MAKE/OPTIONS/Makefile.intel_cpu > src/MAKE/MINE/Makefile.rccs
## atc
( cd lib/atc && \
sed -e s/icc/mpiicc/ -e s/lammps.installed/lammps.empty/ Makefile.icc > Makefile.rccs && \
make -f Makefile.rccs -j ${PARALLEL} && \
cd ../../ )
## awpmd
( cd lib/awpmd && \
sed -e s/linalg/empty/ -e s/mpicxx/mpiicc/ Makefile.mpi > Makefile.rccs && \
make -f Makefile.rccs -j ${PARALLEL} && \
cd ../../ )
## colvars
( cd lib/colvars && \
sed -e s/mpicxx/mpiicc/ -e s/-funroll-loops/-unroll/ Makefile.mpi > Makefile.rccs && \
make -f Makefile.rccs -j ${PARALLEL} && \
cd ../../ )
## h5md
( cd lib/h5md && \
make -f Makefile.mpi -j ${PARALLEL} && \
cd ../../ )
## meam
( cd lib/meam && \
sed -e s/mpifort/mpiifort/ -e s/mpicc/mpiicc/ -e s/mpicxx/mpiicpc/ Makefile.mpi > Makefile.rccs && \
make -f Makefile.rccs -j ${PARALLEL} && \
cd ../../ )
### molfile
( cd lib/molfile && \
sed -i -e "s/molfile_SYSINC.*/molfile_SYSINC =-I$VMD_PLUGIN_INC/" Makefile.lammps && \
cd ../../ )
## poems
( cd lib/poems && \
make -f Makefile.icc -j ${PARALLEL} && \
cd ../../ )
## reax
( cd lib/reax && \
make -f Makefile.ifort -j ${PARALLEL} && \
cd ../../ )
## voronoi
( cd lib/voronoi && \
wget ${VORO} && \
tar zxf voro++-${VORO_VER}.tar.gz && \
cd voro++-${VORO_VER} && \
sed -i -e "s/^CXX=.*/CXX=icpc/" -e "s/^CFLAGS=.*/CFLAGS=-Wall -O3 -fPIC/" config.mk && \
make -j ${PARALLEL} && \
cd ../ && \
ln -s voro++-${VORO_VER}/src includelink && \
ln -s voro++-${VORO_VER}/src liblink && \
cd ../../ )#----
# now make lammps
cd src
make yes-all no-ext
make no-KOKKOS \
no-GPU \
no-LATTE \
yes-VORONOI \
yes-USER-H5MD \
yes-USER-MOLFILE \
yes-USER-NETCDF
make -j ${PARALLEL} rccs
make -j ${PARALLEL} rccs mode=shlib
cd ../# mkdir and install files
mkdir -p ${INSTALL_PREFIX}/src
cp src/lmp_rccs src/liblammps_rccs.so src/*.h ${INSTALL_PREFIX}/src
ln -s ${INSTALL_PREFIX}/src/liblammps_rccs.so ${INSTALL_PREFIX}/src/liblammps.so
cp -r LICENSE \
README \
bench/ \
doc/ \
examples/ \
potentials/ \
python/ \
tools/ \
${INSTALL_PREFIX}
ASPHERE, BODY, CLASS2, COLLOID, COMPRESS, CORESHELL, DIPOLE, GRANULAR
KSPACE, MANYBODY, MC, MEAM, MISC, MOLECULE, MPIIO, OPT, PERI, POEMS
PYTHON, QEQ, REAX, REPLICA, RIGID, SHOCK, SNAP, SRD, VORONOI
USER-ATC, USER-AWPMD, USER-CGDNA, USER-CGSDK, USER-COLVARS,
USER-DIFFRACTION, USER-DPD, USER-DRUDE, USER-EFF, USER-FEP,
USER-H5MD, USER-INTEL, USER-LB, USER-MANIFOLD, USER-MEAMC,
USER-MESO, USER-MGPT, USER-MISC, USER-MOLFILE, USER-NETCDF,
USER-OMP, USER-PHONON, USER-QTB, USER-REAXC, USER-SMTBQ,
USER-SPH, USER-TALLY, USER-UEF
VERSION=16Mar18
WORKDIR=/work/users/${USER}
LAMMPSDIR=${WORKDIR}/lammps-${VERSION}
LAMMPSTESTS=${WORKDIR}/lammps-testing-master
LAMMPSDIR_EXC=`echo $LAMMPSDIR | sed -e 's/\//\\\\\//g'`export LD_LIBRARY_PATH="${LD_LIBRARY_PATH}:${LAMMPSDIR}/src"
export PYTHONPATH="${PYTHONPATH}:${LAMMPSDIR}/python"NPROCS=4
JOBNAME=mpi_4
LOGFILE=tests_mpi4_all
EXCLUDES="tad neb mscg USER/quip kim gcmc USER/misc/imd USER/lb USER/atc USER/misc/pimd USER/misc/i-pi USER/misc/grem USER/eff/Li-dendritic COUPLE ASPHERE/tri ASPHERE/poly ASPHERE/line USER/dpd/dpdrx-shardlow"sed -i -e "s/^read_data.*/read_data ${LAMMPSDIR_EXC}\/bench\/data.rhodo/" tests/examples/accelerate/in.rhodo
sed -i -e "s/^ pair_coeff.*/ pair_coeff * * ${LAMMPSDIR_EXC}\/potentials\/Cu_mishin1.eam.alloy Cu/" tests/examples/USER/misc/ti/in.ti_spring
cp /home/users/qf7/ramdisk/lammps-16Mar18/potentials/{CC.KC,CH.airebo} tests/examples/USER/misc/kolmogorov-crespipython \
lammps_testing/regression.py \
${JOBNAME} \
"mpirun -np ${NPROCS} ${LAMMPSDIR}/src/lmp_rccs" \
${LAMMPSTESTS}/tests/examples/ \
-exclude ${EXCLUDES} >& ${LOGFILE}
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その他テスト関連(未実行テスト、エラーが発生するテスト、個別テストに関して)
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