Hello Everyone,
I’m using a build script[1](given by system admin) to compile LAMMPS with OpenKIM in XSEDE supercluster but I’m getting this error[2]. I had tried to use instructions given at “https://groups.google.com/forum/#!topic/openkim/RCCoEyzNZeA” but still, I’m not succeeding. Any helpful input will be much appreciated. Thank you for your time and efforts.
[1]
#!/usr/bin/env bash
declare -xr COMPILER_MODULE=‘gnu/4.9.2’
declare -xr MPI_MODULE=‘mvapich2_ib/2.1’
declare -xr GNUTOOLS_MODULE=‘gnutools/2.69’
module purge
module load “{COMPILER_MODULE}"
module load "{MPI_MODULE}”
module load “${GNUTOOLS_MODULE}”
module list
declare -xr LAMMPS_VERSION=‘8Mar18’
declare -xr LAMMPS_ROOT_DIR="{HOME}/Software/lammps"
declare -xr LAMMPS_ROOT_URL='http://lammps.sandia.gov/tars'
declare -xr LAMMPS_TARBALL="lammps-{LAMMPS_VERSION}.tar.gz"
cd “${LAMMPS_ROOT_DIR}”
mkdir -p “${LAMMPS_ROOT_DIR}/tarballs”
wget “{LAMMPS_ROOT_URL}/{LAMMPS_TARBALL}”
-O “{LAMMPS_ROOT_DIR}/tarballs/{LAMMPS_TARBALL}”
tar -xzf “{PWD}/tarballs/lammps-{LAMMPS_VERSION}.tar.gz”
cd “lammps-${LAMMPS_VERSION}/src”
make lib-kim args="-v kim-api-v1.9.3 -b -a Glue_Ercolessi_Adams_Al__MO_324507536345_001"
#source ${HOME}/local/bin/kim-api-v1-activate
make yes-asphere
make yes-body
make yes-class2
make yes-colloid
make yes-coreshell
make yes-dipole
make yes-granular
make yes-kspace
make yes-manybody
make yes-mc
make yes-misc
make yes-molecule
make yes-mpiio
make yes-peri
make yes-qeq
make yes-replica
make yes-rigid
make yes-shock
make yes-snap
make yes-srd
make no-compress # zlib (sys)
make yes-kim # KIM (ext: https://openkim.org/)
#source ${HOME}/local/bin/kim-api-v1-activate
make no-meam # lib/meam (int)
make no-mscg # MS-CG, LAPACK and GSL (GNU Scientific Library)
(ext)
make no-poems # lib/poems (int)
make no-python # Python 2.6 or later. Python 3 is not yet supported.
(sys)
make no-reax # lib/reax (int)
make no-voronoi # Voro++ library (ext)
make mpi
[2]
.
.
.
Installing package snap
Installing package srd
Uninstalling package compress
Installing package kim
Uninstalling package meam
Uninstalling package mscg
build.sh: line 57: ext: command not found
Uninstalling package poems
Uninstalling package python
build.sh: line 60: sys: command not found
Uninstalling package reax
Uninstalling package voronoi
make[1]: Entering directory /home/jkashyap/Software/lammps/lammps-8Mar18/src/Obj_mpi' ../../lib/kim/Makefile.lammps:27: *** kim-api-v1-build-config utility is not available. Something is wrong with your KIM API package setup. Stop. make[1]: Leaving directory /home/jkashyap/Software/lammps/lammps-8Mar18/src/Obj_mpi’
make[1]: Entering directory /home/jkashyap/Software/lammps/lammps-8Mar18/src/Obj_mpi' ../../lib/kim/Makefile.lammps:27: *** kim-api-v1-build-config utility is not available. Something is wrong with your KIM API package setup. Stop. make[1]: Leaving directory /home/jkashyap/Software/lammps/lammps-8Mar18/src/Obj_mpi’
make: *** [mpi] Error 2