#!/bin/bash
#PBS -N si-orig-7.1-1800K
#PBS -j oe
#PBS -l nodes=1:ppn=1,walltime=48:00:00
#PBS -V

### ---------------------------------------
### BEGINNING OF EXECUTION
### ---------------------------------------

echo The master node of this job is `hostname`
echo The working directory is `echo $PBS_O_WORKDIR`
echo This job runs on the following nodes:
echo `cat $PBS_NODEFILE`

ncpu=`cat $PBS_NODEFILE | wc -w`
echo "Number of processors = $ncpu "
### end of information preamble

cd $PBS_O_WORKDIR

echo $PWD

#bin/meam-lammps_intel scripts/work/si_au/si-melt.tcl 0
#bin/meam-lammps_intel scripts/work/si_au/si-melt.tcl 1
#bin/meam-lammps_intel scripts/work/si_au/si-melt.tcl 3

#bin/meam-baskes_intel scripts/work/si_au/si-au-melt.tcl 0
#bin/meam-baskes_intel scripts/work/si_au/si-au-melt.tcl 1
#bin/meam-baskes_intel scripts/work/si_au/si-au-melt.tcl 2
#bin/meam-baskes_intel scripts/work/si_au/si-au-melt.tcl 3

#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 0
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 1
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 2 2
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 3 3
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 4 1
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 5 5
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 6 6a
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 7 7-NPT
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 7 7-uVT
#bin/sw_intel scripts/work/si_au/si-chem-pot.tcl 7 7-uPT

#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 0 0-md-NVT-2000K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 1 1-md-1600K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 2
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-md-NVT-2000K-noshift
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-md-NVT-2000K-Gauss
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-md-1600K-noshift
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s0.6
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s0.8
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s1.0
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s1.2
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s1.4
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s1.7
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s1.8
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s1.9
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s2.0
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s2.1
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s2.2
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s2.3
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s2.4
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s2.7
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s3.0
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 3 3-s3.3

#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 4
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s1.0
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s1.2
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s1.4
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s1.7
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s1.8
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s1.9
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s2.0
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s2.1
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s2.2
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 5 5-s2.3

#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 7 7
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 8 8
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 9 9-md-1900K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 10 10-mc-800K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 11 11-md-1600K

#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 12 12-mc-800K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 13 13-mc-1600K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 14 14-md-NVT-2000K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 15 15-md-1600K

#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 16 16-md-2000K
#bin/sw_intel scripts/work/si_au/si-free-eng.tcl 17 17-6steps

#bin/sworig_intel scripts/work/si_au/si-Hessian.tcl 0 orig-0-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 9.1 orig-9a
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 9.1 orig-9a-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 12.1 orig-12-mc
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 12 orig-12
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 0 orig-0-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 0 orig-0-NVT
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 3 orig-3

#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 1 orig-1-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 2 orig-2-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 3 orig-3-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 3.1 orig-3.1-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 4 orig-4-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 4.1 orig-4.1-1600K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 5 orig-5-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 6 orig-6-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 6.1 orig-6.1-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 7 orig-7-1800K
bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 7.1 orig-7.1-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 8 orig-8-1800K
#bin/sworig_intel scripts/work/si_au/si-free-eng-sworig.tcl 8.1 orig-8.1-1800K

#bin/swsiau_intel scripts/work/si_au/si-au-free-eng.tcl 0 0
#bin/swsiau_intel scripts/work/si_au/si-au-free-eng.tcl 1 1

#bin/sw_intel scripts/work/si_ge/si-T-expans.tcl 1

#lamboot $PBS_NODEFILE # starts lam on the specified nodes
#cmd="mpiexec -np $ncpu bin/meam-lammps_mpich scripts/work/si_ge/si-meam-lammps.tcl"
#time $cmd 
#wipe $PBS_NODEFILE
