#!/bin/sh
# autopkgtest check
# (C) 2014 Anton Gladky

set -e

export OMPI_MCA_orte_rsh_agent=/bin/false

WORKDIR=$(mktemp -d)
trap "rm -rf $WORKDIR" 0 INT QUIT ABRT PIPE TERM
cd $WORKDIR
mkdir post

cat <<EOF > in.colloid
# Big colloid particles and small LJ particles

units		lj
atom_style	sphere
dimension	2

lattice		sq 0.01
region		box block 0 30 0 30 -0.5 0.5
create_box	2 box
create_atoms	1 box

set		group all type/fraction 2 0.96 23984

set		type 1 mass 9
set		type 2 mass 1

velocity	all create 1.44 87287 loop geom

# multi neighbor and comm for efficiency

neighbor	1 multi
neigh_modify	delay 0
communicate	multi

# colloid potential

pair_style	colloid 12.5
pair_coeff	1 1  1.0 1.0 5.0 5.0 12.5
pair_coeff	1 2  5.0 1.0 5.0 0.0 7.0
pair_coeff	2 2 10.0 1.0 0.0 0.0 2.5

fix		1 all npt temp 2.0 2.0 1.0 iso 0.0 1.0 10.0 drag 1.0 &
	        mtk no pchain 0 tchain 1
fix		2 all enforce2d

#dump		1 all atom 1000 dump.colloid

#dump		2 all image 1000 image.*.jpg type type &
#		zoom 1.5 center d 0.5 0.5 0.5
#dump_modify	2 pad 5 adiam 1 5.0 adiam 2 1.5

#dump		3 all movie 1000 movie.mpg type type &
#		zoom 1.5 center d 0.5 0.5 0.5
#dump_modify	3 pad 5 adiam 1 5.0 adiam 2 1.5

thermo_style	custom step temp epair etotal press vol
thermo		1000

timestep	0.005

run		50000

EOF

mpirun -np 2 lammps < in.colloid 
lammps < in.colloid
echo "run: OK"
