LAMMPS 23Jun22
Webpagehttps://www.lammps.org

Version
23Jun22 Update 2

Build EnvironmentIntel oneAPI Compiler Classic 2022.2.1
Intel MKL 2022.2.1
HPC-X 2.13.1 (Open MPI 4.1.5)

Files Required
lammps-stable.tar.gz(some of files will be downloaded during the installation)

Build Procedure
conda environment
Conda (miniforge) environment prepared for lammps 29Sep21 CPU version is used.

lammps#!/bin/sh
VERSION=23Jun22
NAME=lammps-23Jun2022
INSTALL_PREFIX=/apl/lammps/2022-Jun23
BASEDIR=/home/users/${USER}/Software/LAMMPS/${VERSION}LAMMPS_TARBALL=${BASEDIR}/lammps-stable.tar.gz
WORKDIR=/gwork/users/${USER}LAMMPS_WORKDIR=${WORKDIR}/${NAME}
VMD_MOLFILE_INC=/home/users/${USER}/Software/VMD/1.9.4/vmd-1.9.4a57/plugins/include
PARALLEL=12#-----------------------------------------------------------------umask 0022
export LANG=C
ulimit -s unlimited
module -s purge# oneapi compiler (oneapi 2022.3.1 compiler classic 2022.2.1). ~/intel/oneapi/compiler/2022.2.1/env/vars.sh. /apl/lammps/2022-Jun23/conda_init.shmodule -s load mkl/2022.2.1
module -s load openmpi/4.1.5-hpcx/intel2022.2.1
export CC=mpicc
export CXX=mpicxx
export FC=mpif90
export MPICC=mpicc

export MPICXX=mpicxx
export MPIFC=mpif90
cd ${WORKDIR}
if [ -d ${NAME} ]; thenmv ${NAME} lammps_erase
rm -rf lammps_erase &fitar zxf ${LAMMPS_TARBALL}
cd ${NAME}
sed -i -e "s/xHost/march=core-avx2/" cmake/CMakeLists.txt
mkdir build && cd build# Disabled PKGs:# FFMPEG, ADIOS, MDI, VTK: noavail# MSCG: gsl too old# MESSAGE: ZeroMQ support not enabled# QUIP: failed to build# ML-HDNNP: failed to build# KIM: CDDL is imcompatible with GPL# LATTE: technical problem of cmake? (LAPACK and BLAS)# NETCDF: to avoid EVP_KDF_ctrl error# MPIIO: not maintained?
cmake ../cmake \-DLAMMPS_MACHINE=rccs \-DENABLE_TESTING=on \-DCMAKE_INSTALL_PREFIX=${INSTALL_PREFIX} \-DCMAKE_C_COMPILER=mpicc \-DCMAKE_CXX_COMPILER=mpicxx \-DCMAKE_Fortran_COMPILER=mpif90 \-DCMAKE_MPI_C_COMPILER=mpicc \-DCMAKE_MPI_CXX_COMPILER=mpicxx \-DCMAKE_MPI_Fortran_COMPILER=mpif90 \-DCMAKE_CXX_FLAGS_DEBUG="-Wall -Wextra -g" \-DCMAKE_CXX_FLAGS_RELWITHDEBINFO="-Wall -Wextra -g -O2 -DNDEBUG" \-DCMAKE_CXX_FLAGS_RELEASE="-O3 -DNDEBUG" \-DCMAKE_Fortran_FLAGS_DEBUG="-Wall -Wextra -g" \-DCMAKE_Fortran_FLAGS_RELWITHDEBINFO="-Wall -Wextra -g -O2 -DNDEBUG" \-DCMAKE_Fortran_FLAGS_RELEASE="-O3 -DNDEBUG" \-DCMAKE_C_FLAGS_DEBUG="-Wall -Wextra -g" \-DCMAKE_C_FLAGS_RELWITHDEBINFO="-Wall -Wextra -g -O2 -DNDEBUG" \-DCMAKE_C_FLAGS_RELEASE="-O3 -DNDEBUG" \-DLAMMPS_EXCEPTIONS=on \-DBUILD_SHARED_LIBS=on \-DBUILD_TOOLS=on \-DBUILD_MPI=on \-DBUILD_OMP=on \-DFFT=MKL \-DFFT_SINGLE=on \-DFFT_MKL_THREADS=on \-DWITH_JPEG=yes \-DWITH_PNG=yes \-DWITH_GZIP=yes \-DPKG_ASPHERE=on \-DPKG_ATC=on \-DPKG_AWPMD=on \-DPKG_BOCS=on \-DPKG_BODY=on \-DPKG_BROWNIAN=on \-DPKG_CG-DNA=on \-DPKG_CG-SDK=on \-DPKG_CLASS2=on \-DPKG_COLLOID=on \-DPKG_COLVARS=on \-DPKG_COMPRESS=on \-DPKG_CORESHELL=on \-DPKG_DIELECTRIC=on \-DPKG_DIFFRACTION=on \-DPKG_DIPOLE=on \-DPKG_DPD-BASIC=on \-DPKG_DPD-MESO=on \-DPKG_DPD-REACT=on \-DPKG_DPD-SMOOTH=on \-DPKG_DRUDE=on \-DPKG_EFF=on \-DPKG_EXTRA-COMPUTE=on \-DPKG_EXTRA-DUMP=on \-DPKG_EXTRA-FIX=on \-DPKG_EXTRA-MOLECULE=on \-DPKG_EXTRA-PAIR=on \-DPKG_FEP=on \-DPKG_GPU=off \-DPKG_GRANULAR=on \-DPKG_H5MD=on \-DPKG_INTEL=on \-DPKG_INTERLAYER=on \-DPKG_KIM=off \-DDOWNLOAD_KIM=no \-DPKG_KOKKOS=on \-DKokkos_ARCH_ZEN3=yes \-DKokkos_ENABLE_OPENMP=yes \-DPKG_KSPACE=on \-DPKG_LATBOLTZ=on \-DPKG_MACHDYN=on \-DDOWNLOAD_EIGEN3=on \-DPKG_MANIFOLD=on \-DPKG_MANYBODY=on \-DPKG_MC=on \-DPKG_MDI=off \-DPKG_MEAM=on \-DPKG_MESONT=on \-DPKG_MESSAGE=on \-DPKG_MGPT=on \-DPKG_MISC=on \-DPKG_ML-HDNNP=off \-DDOWNLOAD_N2P2=no \-DPKG_ML-IAP=on \-DPKG_ML-PACE=on \-DPKG_ML-QUIP=off \-DDOWNLOAD_QUIP=no \-DPKG_ML-RANN=on \-DPKG_ML-SNAP=on \-DPKG_MOFFF=on \-DPKG_MOLECULE=on \-DPKG_MOLFILE=on \-DMOLFILE_INCLUDE_DIR=${VMD_MOLFILE_INC} \-DPKG_MPIIO=off \-DPKG_MSCG=off \-DPKG_NETCDF=off \-DPKG_OPENMP=on \-DPKG_OPT=on \-DPKG_ORIENT=on \-DPKG_PERI=on \-DPKG_PHONON=on \-DPKG_PLUGIN=on \-DPKG_PLUMED=on \-DDOWNLOAD_PLUMED=yes \-DPKG_POEMS=on \-DPKG_PTM=on \-DPKG_PYTHON=on \-DPKG_QEQ=on \-DPKG_QMMM=on \-DPKG_QTB=on \-DPKG_REACTION=on \-DPKG_REAXFF=on \-DPKG_REPLICA=on \-DPKG_RIGID=on \-DPKG_SCAFACOS=on \-DDOWNLOAD_SCAFACOS=yes \-DPKG_SHOCK=on \-DPKG_SMTBQ=on \-DPKG_SPH=on \-DPKG_SPIN=on \-DPKG_SRD=on \-DPKG_TALLY=on \-DPKG_UEF=on \-DPKG_VORONOI=on \-DDOWNLOAD_VORO=yes \-DPKG_VTK=off \-DPKG_YAFF=on \-DBLAS_LIBRARIES="-qmkl" \-DCMAKE_BUILD_TYPE=Release
make VERBOSE=1 -j ${PARALLEL}
export OMP_NUM_THREADS=2
make test # will put error...
make install
cp -a ../examples ${INSTALL_PREFIX}
cd ${INSTALL_PREFIX}
for f in etc/profile.d/*; doln -s $f .
done
cd lib64
if [ -f liblammps_rccs.so ]; thenln -s liblammps_rccs.so liblammps.sofi
if [ -f liblammps_rccs.so.0 ]; thenln -s liblammps_rccs.so.0 liblammps.so.0fi

Enabled Packages
ASPHERE ATC AWPMD BOCS BODY BROWNIAN CG-DNA CG-SDK CLASS2 COLLOID COLVARSCOMPRESS CORESHELL DIELECTRIC DIFFRACTION DIPOLE DPD-BASIC DPD-MESO
DPD-REACT DPD-SMOOTH DRUDE EFF EXTRA-COMPUTE EXTRA-DUMP EXTRA-FIX
EXTRA-MOLECULE EXTRA-PAIR FEP GRANULAR H5MD INTEL INTERLAYER KOKKOS KSPACELATBOLTZ MACHDYN MANIFOLD MANYBODY MC MEAM MESONT MGPT MISC ML-IAP ML-PACEML-RANN;ML-SNAP MOFFF MOLECULE MOLFILE OPENMP OPT ORIENT PERI PHONON PLUGIN
PLUMED POEMS PTM PYTHON QEQ QMMM QTB REACTION REAXFF REPLICA RIGIDSCAFACOS SHOCK SMTBQ SPH SPIN SRD TALLY UEF VORONOI YAFF

Tests
Copy of test log is available at /apl/lammps/2022-Jun23/Testing/.
The following tests FAILED:
11 - AtomStyles (Failed)
42 - ComputeGlobal (Failed)94 - MolPairStyle:coul_diel (Failed)
100 - MolPairStyle:coul_shield (Failed)
102 - MolPairStyle:coul_slater_long (Failed)
137 - MolPairStyle:lj_class2_soft (Failed)
152 - MolPairStyle:lj_cut_soft (Failed)
158 - MolPairStyle:lj_expand_coul_long (Failed)
171 - MolPairStyle:lj_sdk_coul_long (Failed)
172 - MolPairStyle:lj_sdk_coul_table (Failed)
176 - MolPairStyle:lj_switch3_coulgauss_long (Failed)
200 - MolPairStyle:tip4p_long_soft (Failed)203 - MolPairStyle:wf_cut (Failed)
211 - AtomicPairStyle:buck_coul_cut_qeq_point (Failed)
212 - AtomicPairStyle:buck_coul_cut_qeq_shielded (Failed)229 - AtomicPairStyle:edip (Failed)236 - AtomicPairStyle:meam (Failed)
237 - AtomicPairStyle:meam_spline (Failed)
238 - AtomicPairStyle:meam_sw_spline (Failed)
241 - AtomicPairStyle:reaxff-acks2 (Failed)
242 - AtomicPairStyle:reaxff-acks2_efield (Failed)
243 - AtomicPairStyle:reaxff (Failed)
244 - AtomicPairStyle:reaxff_lgvdw (Failed)245 - AtomicPairStyle:reaxff_noqeq (Failed)
246 - AtomicPairStyle:reaxff_tabulate (Failed)
247 - AtomicPairStyle:reaxff_tabulate_flag (Failed)
264 - ManybodyPairStyle:comb (Failed)272 - ManybodyPairStyle:ilp-graphene-hbn (Failed)273 - ManybodyPairStyle:ilp-graphene-hbn_notaper (Failed)
277 - ManybodyPairStyle:lcbop (Failed)
286 - ManybodyPairStyle:pace_product (Failed)
287 - ManybodyPairStyle:pace_recursive (Failed)299 - ManybodyPairStyle:tersoff (Failed)
304 - ManybodyPairStyle:tersoff_shift (Failed)314 - BondStyle:gaussian (Failed)
357 - KSpaceStyle:ewald_tri (Failed)359 - KSpaceStyle:pppm_ad (Failed)360 - KSpaceStyle:pppm_cg (Failed)362 - KSpaceStyle:pppm_cg_tiled (Failed)369 - KSpaceStyle:pppm_disp_tip4p (Failed)
377 - KSpaceStyle:pppm_tip4p (Failed)382 - KSpaceStyle:scafacos_direct (Failed)383 - KSpaceStyle:scafacos_ewald (Failed)384 - KSpaceStyle:scafacos_fmm (Failed)385 - KSpaceStyle:scafacos_fmm_tuned (Failed)386 - KSpaceStyle:scafacos_p2nfft (Failed)
387 - FixTimestep:adapt_coul (Failed)
390 - FixTimestep:addforce_const (Failed)392 - FixTimestep:addtorque_const (Failed)
411 - FixTimestep:nph (Failed)
412 - FixTimestep:nph_sphere (Failed)
414 - FixTimestep:npt_iso (Failed)
415 - FixTimestep:npt_sphere_aniso (Failed)
416 - FixTimestep:npt_sphere_iso (Failed)
440 - FixTimestep:rigid_npt_small (Failed)454 - FixTimestep:smd_couple (Failed)462 - FixTimestep:temp_csld (Failed)483 - DihedralStyle:table_cut_linear (Failed)
485 - DihedralStyle:table_linear (Failed)
486 - DihedralStyle:table_spline (Failed)
496 - ImproperStyle:inversion_harmonic (Failed)

Most errors are minor numerical ones or "lattice" command problem when intel compiler is employed. There may
not be serious problems.

Notes

If NETCDF is set to on, the build failed. We thus disabled NETCDF this time. This may be due to the problem ofsystem library.
The compilation errors could be avoided if python 3.6 of the system was employed... We will try it in the next time.