#!/usr/bin/perl

if (scalar(@ARGV) == 0 ) { 
        print "\n";
        print "Normal usage is :\n";
        print "run_gamess jobname [num_core]\n";
        print "\n";
	print "Jobname should be your Gamess input file name, with or without the \n";
        print ".inp extension.\n";
        print "The default num_core (number of cpus) is 1. \n";
        print "Sensible values for num_core are: 1,2,8,16,32,64. \n";
        print "\n";
        print "Examples:\n";
        print "run_gamess jobname.inp\n";
        print "\n";
        print "run_gamess jobname 16 \n";
        print "This is a 16 cpu.\n";
        print "\n";
        exit;
        }


        $directory = `/bin/pwd`;
        chomp $directory;

       $input = $ARGV[0];
        $input =~ s/.inp$//;
        $inputfile = $input . ".inp"; 

 unless (-e $inputfile ) {
 print "$inputfile doesn't exist in this folder!\n";
 exit;
 }

	$myname= `/usr/bin/whoami`;
	chomp $myname;
	$jobname = $input . ".job";
	$num_core = 1;

        #2nd argument
               if ( $ARGV[1] > 64 )  {
                        print "This script is limited to 64 core. Talk to Kathy if you need more.\n";
                        print "This run will be reset to run with 64 shared core.\n";
                         $num_core = 64;
                } elsif ( $ARGV[1] >= 1 )  {
                        $num_core = int($ARGV[1]);
                }

        $pe = "#\$ -pe shared $num_core";

local *FILE;
open (FILE, ">$jobname") || die "Can't open create file named $jobname"; 
print FILE "#\!/bin/tcsh -f","\n";
print FILE "#\$ -cwd","\n";
print FILE "#\$ -o $jobname.o\$JOB_ID","\n";
print FILE "#\$ -j y","\n";
print FILE "#\$ -N gm-$input","\n";
print FILE "#\$ -q all.q","\n";
print FILE "$pe","\n";
print FILE "\n";
print FILE "/bin/hostname","\n";
print FILE "/usr/bin/env","\n";
print FILE "/bin/mkdir -p /scr/$myname/$input","\n";
print FILE "/bin/mkdir -p $directory/\$JOB_ID","\n";
print FILE "setenv SCR /scr/$myname/$input","\n";
print FILE "setenv USERSCR $directory/\$JOB_ID","\n";
#print FILE "cd \$SGE_O_WORKDIR","\n";
print FILE "\n";



print FILE "/usr/software/gamess/rungms $input 01 $num_core  >& $input.log","\n";
print FILE "rm -rf /scr/$myname/\$JOB_ID" ,"\n";
print FILE "rmdir --ignore-fail-on-non-empty /scr/$myname" ,"\n";

#$command1 = "cd $directory\; qsub $jobname </dev/null >&/dev/null &";
$command1 = "cd $directory\; qsub $jobname";
$command2 = "/usr/bin/ssh tiger \"$command1\"";
#print $command1, "\n";


print "Your job has been submitted to Tiger. Use qstat to follow the progress. \n";
print "Gamess supplementary USERSCR files will be in the folder\n";
print "$directory/$JOB_ID \n";
$hostname = `/bin/hostname`; 
if ( $hostname eq "tiger.cchem.berkeley.edu" ) {
	print "Your job has been submitted on Tiger. Use qstat to follow the progress. \n";
	exec $command1;
	} 
	else {
        #print "$hostname\n";
	print "Your job has been submitted to Tiger. Use qstat to follow the progress. \n";
	exec $command2;
	}