#! /bin/bash

# This script installs mylammps in /share/apps. It is specially designed to work for Rocks Linux 5.3. It should theoretically work for Rocks of other version. This script must be run as su.

## It is assumed that fftw3 and mpich2 are already properly installed. fftw2 is assumed to be install in /shara/apps/fftw3, while mpich2 in /share/apps/mpich2-install.

## Also mandatory to have lapack and blas installed in /shara/apps. For this script to work, lapack and blas must have already been install in /share/apps/lapack-3.4.1 and /share/apps/blas respectively.

## For BLAS library: 
## To intall blas in /share/apps/blas, simply execute the script http://www2.fizik.usm.my/configrepo/howto/BLAS_and_LAPACK/inst_blas as su in the terminal. The script will automaticaly install blas by downloading the source code from http://www.netlib.org/blas/blas.tgz.

#  Installation of lapack is a bit tricky. For detail refere to  http://www2.fizik.usm.my/configrepo/howto/BLAS_and_LAPACK/inst_lapack

## This script assume the lapack library is to be found in /share/apps/lapack-3.4.1. 
 
# This script will create a folder mylamps in /share/apps/mylammps

# Choose either scp from www2 (not current version) or git (current/latest version) or wget. By default, wget is used.
# Make sure you have git installed, or yum install git.x86_64 as root, if you wish to download with git clone (instead of scp)



######### begin downloading ###########################
cd /share/apps

# Use either Option 1 or Option 2, but not both to download the mylammps. By default, Option 2 is used. Option 2 is faster but it does not contains the lastest version of mylammps. Option 1 is slower but it downloads directly the latest version from the source in the web.

## Option 1. Uncomment if want to use this option.
# git clone http://git.icms.temple.edu/lammps-ro.git mylammps 
## End of Option 1

## Option 2. Default option.
 wget -r -l1 --no-parent -A.tar.gz http://www2.fizik.usm.my/configrepo/howto/mylammps/
 cp www2.fizik.usm.my/configrepo/howto/mylammps/*.tar.gz .
 mv lammps*.tar.gz  mylammps.tar.gz
 tar -zxvf mylammps.tar.gz
 rm -rf www2.fizik.usm.my mylammps.tar.gz 
## mkdir mylammps
 mv lammps* mylammps
## End of Option 2

####### begin installation ####################################################

# atc #
cd /share/apps/mylammps
cd lib
cd atc
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/Makefileg++atcR53
mv Makefile.g++ Makefile.g++.bk
cp Makefileg++atcR53 Makefile.g++
make -f Makefile.g++

# linalg #
cd /share/apps/mylammps/lib
cd linalg
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/MakefilegfortranlinalgR53
mv Makefile.gfortran Makefile.gfortran.orig
mv MakefilegfortranlinalgR53 Makefile.gfortran
make -f Makefile.gfortran

# meam #
cd /share/apps/mylammps/lib
cd meam
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/Makefile.lammps.R53
mv Makefile.lammps Makefile.lammps.orig
mv Makefile.lammps.R53 Makefile.lammps 
make -f Makefile.gfortran


# reax #
cd /share/apps/mylammps/lib
cd reax
wget http://www2.fizik.usm.my/configrepo/howto/mylammps/Makefile.lammps.R53
mv Makefile.lammps Makefile.lammps.orig
mv Makefile.lammps.R53 Makefile.lammps
make -f Makefile.gfortran

# peom #
cd /share/apps/mylammps/lib
cd poems
make -f Makefile.g++

# Now exit /lib 
cd /share/apps/mylammps/src/MAKE

wget http://www2.fizik.usm.my/configrepo/howto/mylammps/Makefile.g++.mylammps.src.MAKE.Rocks53
cp Makefile.g++ Makefile.g++.bk
cp Makefile.g++.mylammps.src.MAKE.Rocks53 Makefile.g++
cd  /share/apps/mylammps/src/
make yes-all
make no-user-cuda
make no-gpu
make no-user-awpmd
make no-kim
make g++


# To run mylammps as an user, e.g., tlyoon, do the following: 

# 1. Create a hosts file in /home/tlyoon, where in /home/tlyoon/hosts contain the list of nodes's name, e.g., compute-0-0, compute-0-1, etc.

# 2. Test run an input script, say, /share/apps/mylammps/examples/colloid/in.colloid, using NP = 8 cores, issue the following in your terminal, in say, /home/tlyoon/test

# /share/apps/mpich2-install/bin/mpiexec -f ~/hosts -np 8 /share/apps/mylammps/src/lmp_g++ < /share/apps/mylammps/examples/colloid/in.colloid