#! /bin/bash

# This script installs lammps automatically in a directory /share/apps/lammps_4May17.
# Execute as su

## requirement (mandatory):

##1. /usr/lib64/openmpi   ### else yum install openmpi-1.8-devel.x86_64  or any version of openmpi
##2. /share/apps/fftw-3.3.4/gnu/lib. Else run http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/inst_fftw334_sa_openmpi
##3. /share/apps/atlas-3-10-2/gnu/lib (Atlas libraries for lapack and blas). Else run http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/BLAS_and_LAPACK/inst_atlas

# This script installs lammps automatically in a directory /share/apps/lammps_4May17.
# Execute as su

## requirement (mandatory):

##1. /usr/lib64/openmpi   ### else yum install openmpi-1.8-devel.x86_64  or any version of openmpi
##2. /share/apps/fftw-3.3.4/gnu/lib. Else run http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/inst_fftw334_sa_openmpi
##3. /share/apps/atlas-3-10-2/gnu/lib (Atlas libraries for lapack and blas, tuned version). Else run http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/BLAS_and_LAPACK/inst_atlas

mkdir /share
mkdir /share/apps
mkdir /share/apps/configrepo
mkdir /share/apps/local
mkdir /share/apps/local/bin

cd /share/apps/configrepo
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/lammps-4May17.tgz .
cd ../
tar -zxvf configrepo/lammps-4May17.tgz
cd lammps-4May17
cd lib/gpu
make -f Makefile.linux.double
cd ../../src
make clean-all
rm -rf lmp_mpi

make no-gpu
if [ -f ../lib/gpu/libgpu.a ]
then
make yes-gpu
fi
rm -rf lmp_mpi
make mpi
rm -rf lmp_gpu
ln -s lmp_mpi lmp_gpu
rm -rf /share/apps/local/bin/lmp_gpu 
ln -s /share/apps/lammps-4May17/src/lmp_gpu /share/apps/local/bin