#! /bin/bash

# This script installs lammps automatically in a directory $dir/lammps_intel_5May15.

### By default, dir='/share/apps'
### requirements (mandatory) fftw3, mkl and mpich2 are already in the following directories :
### icc, ifort
### $dir/fftw3
### $dir/intel/Compiler/11.1/072/mkl
### $dir/mpich2/bin/mpic++ (preferrably compiled using intel compiler)
### Use default gcc. Note that gcc version 4.9.0 does not work for this script.

### In case fftw2,intel mkl, mpich2 are not located in the default directories (with dir='/share/apps'), modify the definition of dir below, e.g., dir='/usr/local'
dir='/share/apps' #default dir='/share/apps'

### Modify the content of the following files (4 of them) to specify the paths for fftw2, mpich2, intel mkl libraries. Then place them in the corresponding directories, 
### 1. http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.lammps.atc  (to place in $mylammpsdir/lib/atc)
### 2. http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.mpic++.atc  (to place in $mylammpsdir/lib/atc)
### 3. http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.lammps.ifort.meam (to place in $mylammpsdir/lib/meam)
### 4. http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.ytl (to place in $mylammpsdir/src/MAKE)
### Then execute this script


####### begin installation ####################################################
cd $dir
mkdir mylammps_intel_5May15
cd mylammps_intel_5May15
mylammpsdir=$(echo $PWD)
echo mylammpsdir= $mylammpsdir

wget http://www2.fizik.usm.my/configrepo/howto/mylammps/mylammps_5May15.tar.gz
tar -xzvf mylammps_5May15.tar.gz
mv mylammps/* .
rm -rf mylammps

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

# atc #
cd $mylammpsdir/lib/atc
rm -f *.a *.o
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.lammps.atc
cp Makefile.lammps.atc Makefile.lammps.installed
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.mpic++.atc
mv Makefile.mpic++.atc Makefile.mpic++
make -f Makefile.mpic++

# meam #
cd $mylammpsdir/lib/meam
rm -f *.a *.o
mv Makefile.lammps.ifort Makefile.lammps.ifort.orig
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.lammps.ifort.meam
cp Makefile.lammps.ifort.meam Makefile.lammps.ifort
make -f Makefile.ifort

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


# cuda #
cd $mylammpsdir/lib/cuda
make 

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


#cd $mylammpsdir/lib/voronoi
#ln -s voro++-0.4.6/src /share/apps/voro++-0.4.6/include
#ln -s voro++-0.4.6/src /share/apps/voro++-0.4.6/include

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

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

#cd $mylammpsdir/lib/awpmd
#make -f Makefile.mpicc


# Now exit /lib 

cd $mylammpsdir/src/MAKE
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/intel/Makefile.ytl
cd ../

rm -f *.a *.o
make yes-all
make no-user-quip
make no-user-cuda
make no-gpu
make no-user-awpmd
make no-kim
make no-voronoi
make no-user-colvars
#make no-user-qmmm
make no-kokkos
make no-user-intel
make no-user-molfile

make ytl

### creating link
cd $mylammpsdir/src
rm -rf lmp_ytl
ln -s lmp_ytl lmp_intel

#cd /share/apps/local/bin
#rm -rf lmp_intel
#ln -s $mylammpsdir/src/lmp_intel .