Hello,
I want to use [Dipole_Umeno_YSZ__MO_394669891912_001] potential. I read the previous topics and realized I should download openkim 1.6.0 with lammps-11May2018 on a super computer. I use the following bash file, but I get this error:
Building… src/utils
Creating… descriptor-file-match.o.
Creating… kim-api-v1-descriptor-file-match.
Creating… build-config.o.
Creating… .build-config.o.
Creating… kim-api-v1-build-config.
Installing…(/work/07065/tg863649/stampede2/apps/kim//work/07065/tg863649/stampede2/apps/kim/patch_11May2018/lib/kim/kim-api/lib/kim-api-v1)… src.
Installing…(/work/07065/tg863649/stampede2/apps/kim//work/07065/tg863649/stampede2/apps/kim/patch_11May2018/lib/kim/kim-api/lib/kim-api-v1)… bin.
Installing…(/work/07065/tg863649/stampede2/apps/kim//work/07065/tg863649/stampede2/apps/kim/patch_11May2018/lib/kim/kim-api/lib/kim-api-v1)… KIM_Config filesmake: *** [config-install] Error 1
I can use the same bash file for installing the new versions of lammps and openkim. But for some reasons It does not work for version 1.6.0. Can you please help me ?
BEst,
Sepideh
#!/bin/bash
module reset
module load intel/19.1.1
module load impi/19.0.9
module load cmake
# DOWNLOAD LAMMPS
VERSION=patch_11May2018
ROOT_DIR=pwd
SRC_DIR={ROOT_DIR}/{VERSION}
git clone -b "{VERSION}" --single-branch https://github.com/lammps/lammps {VERSION}
# DOWNLOAD OPENKIM
cd ${SRC_DIR}/lib/kim/
echo pwd
#LINK=“https://s3.openkim.org/kim-api/”
KIM_VERSION=1.6.0
#FOLDER_SRC=kim-api
cp ${ROOT_DIR}/kim-api-1.6.0.tgz .
tar -xf kim-api-1.6.0.tgz
mkdir kim-api
INSTALL_DIR=pwd/kim-api
cd kim-api-v1.6.0
echo pwd
cp Makefile.KIM_Config.example Makefile.KIM_Config
printf “g/^KIM_DIR/d\ni\nKIM_DIR = pwd\n.\nw\nq\n” | ed Makefile.KIM_Config
prefix=$ROOT_DIR/INSTALL_DIR*
*printf "g/^#prefix/d\\ni\nprefix = {prefix}\n.\nw\nq\n" | ed Makefile.KIM_Config
make
make install
#make install-set-default-to-v1.6.0 # replace X with the major version of this package
#export PKG_CONFIG_PATH=$PKG_CONFIG_PATH:$INSTALL_DIR/lib64/pkgconfig
# CONFIGURE PACKAGES
cd ${SRC_DIR}/src
make yes-all
make yes-manybody
make yes-mc
make yes-meam
make yes-misc
make yes-opt
make yes-replica
make yes-rigid
make yes-snap
make yes-user-diffraction
make yes-user-misc
make yes-user-omp
make yes-molecule
make no-lib
make no-ext
make no-gpu
make nointel
make no-kokkos
make yes-kim
make package-status
echo “###############################################################################################################”
# BUILD LAMMPS
cd ${SRC_DIR}/src
*cat MAKE/OPTIONS/Makefile.icc_mpich | *
- sed ‘s/mpicxx -cxx=icc/mpicxx/g’ > *
- MAKE/MACHINES/Makefile.stampede*
*make -j4 stampede *
- CCFLAGS="-g -O3 -xCOMMON-AVX512 -axMIC-AVX512 -restrict -qopenmp" *
- LINKFLAGS="-g -O3 -xCOMMON-AVX512 -axMIC-AVX512 -qno-offload -qopenmp" *
- FFT_INC="-DFFT_MKL" *
- FFT_LIB="-lmkl_intel_lp64 -lmkl_sequential -lmkl_core"*
mkdir -p {SRC_DIR}/bin* *mv lmp_stampede {SRC_DIR}/bin