#lammps installation (version 4May2017)

#! /bin/bash

# This script installs lammps version 4May2017 automatically in a default directory /share/apps/lammps-4May17/
# Execute as su
# Tested on Rocks 6.1.1 running CENTOS 6.5

## requirement (mandatory):

## /usr/lib64/openmpi/bin/mpic++   ### else, yum install openmpi-devel.x86_64
## /usr/include/openmpi-x86_64     
## /usr/lib64/openmpi/lib

### check if which mpic++ returns any postive response. Else 
### export PATH=/usr/lib64/openmpi/bin:$PATH
### export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib:$LD_LIBRARY_PATH


## /share/apps/fftw-3.3.4/gnu/include  ### else, cd /share/apps/configrpeo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/fftw/inst_fftw334_sa_openmpi; chmod +x inst_fftw334_sa_openmpi; ./inst_fftw334_sa_openmpi
## /share/apps/fftw-3.3.4/gnu/lib

## /share/apps/atlas-3-10-2/gnu/lib   ### else cd /share/apps/configrepo; wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/BLAS_and_LAPACK/inst_atlas; chmod +x inst_atlas; ./inst_atlas
## /share/apps/atlas-3-10-2/gnu/include

####### begin installation ####################################################
cd /share/apps
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/lammps-4May17.tgz
tar -zxvf lammps-4May17.tgz
cd /share/apps/lammps-4May17

mylammpsdir=$(echo $PWD)

# atc #
cd $mylammpsdir/lib
cd atc
rm -f *.a *.o
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/Makefile.lammps.installed.atc
rm -rf Makefile.lammps.installed
cp Makefile.lammps.installed.atc Makefile.lammps.installed
make -f Makefile.mpic++

cd $mylammpsdir/lib/awpmd
wget http://comsics.usm.my/tlyoon/configrepo/howto/customise_centos/lammps/Makefile.lammps.installed.awpmd
rm -rf Makefile.lammps.installed
cp Makefile.lammps.installed.awpmd Makefile.lammps.installed
make -f Makefile.mpicc

# linalg #
cd $mylammpsdir/lib/linalg
rm -f *.a *.o
make -f Makefile.gfortran

# gpu ## Make only if NVIDIA CUDA is available on the machine 
cd $mylammpsdir/lib
cd gpu
rm -f *.a *.o
make -f Makefile.linux.double

# meam #
cd $mylammpsdir/lib
cd meam
rm -f *.a *.o
make -f Makefile.gfortran

# poems #
cd $mylammpsdir/lib
cd poems
rm -f *.a *.o
make -f Makefile.g++

# reax #
cd $mylammpsdir/lib/reax
rm -f *.a *.o
make -f Makefile.gfortran

cd $mylammpsdir/lib/qmmm
rm -f *.a *.o
make -f Makefile.gfortran

cd $mylammpsdir/lib/colvars
rm -f *.a *.o
make -f Makefile.g++

# Now exit /lib 

cd $mylammpsdir/src

make yes-all
make no-user-quip
make no-user-smd
make no-user-vtk
make no-kim
make no-voronoi
make no-kokkos
make no-mscg
make no-user-h5md

#make no-gpu ## comment if no nvidia gpu is available

rm -rf lmp_mpi
make mpi
ln -s lmp_mpi lmp_gpu

### creating link
cd /share/apps/local/bin
rm -rf lmp_gpu
ln -s $mylammpsdir/src/lmp_gpu .
### export PATH=/share/apps/local/bin:$PATH