#!/usr/bin/perl

if (scalar(@ARGV) == 0 || $ARGV[0] eq "-h" || $ARGV[0] eq "--help") {
        print "\n";
        print "This is Gaussian 16 revision A03. MGCF website has details. \n";
        print "Normal usage is: \n";
        print "run_gaussian jobname\n";
        print "\n";
        print "jobname is your com file name, with or without the .com extension. \n";
        print "\n";
        print "The number of cpus is 1 unless the com file has a line: \%nproc=value. \n";
        print "Sensible values for nproc are: 1,2,8,16,32,64. \n";
        print "\n";
        print "Track your jobs. You will be charged for any unattended calculations. \n";
        print "\n";
        exit;
        }

	$rev = "g16.revA03_sse4_2";
	$input = $ARGV[0];
	$input =~ s/.com$|.gjf$//;
#next line is to strip out everything before the final /
#needed for Gaussview
        $input =~ s/^.*\///;
	$comname = $input . ".com";

 unless (-e $comname ) {
        $gjfname = $input . ".gjf";

   unless (-e $gjfname ) {         
        print "There is no input file! \n";
        exit;
        }
        `/bin/mv $gjfname $comname`;
        print "Renamed $gjfname to $comname\n";
 }

`/usr/bin/dos2unix -q -n $comname $comname`;

	$directory = `/bin/pwd`;
	$myname= `/usr/bin/whoami`;
	chomp $directory;
	chomp $myname;
	$jobname = $input . ".job";

        $pe = "";
        $sharedcheck = "";
        $mem = "";


#should expand to check if there are mupltiple nprocs
	$sharedcheck = `/bin/grep -i -m 1 "%nproc" $comname`;
        $sharedcheck =~ s/\D//g;
        if ($sharedcheck == "") {
		$sharedcheck = 1;
	}
 
       if ($sharedcheck > 64) {
            print "Your nproc requested more than 64 core. This has been replaced by 64.\n";
            $sharedcheck = 64;
        }

        if ($sharedcheck > 1) {
            $pe = "#\$ -pe shared $sharedcheck";
        }

#        print "sharecheck $sharedcheck \n";

$mem = (int($sharedcheck * 7.5)) . "GB";

#print "mem $mem \n";

#replaced with multiplier above
#        %mem_tiger = (
#		1 => "3700MB",
#		2 => "7200MB",
#		3 => "11GB",
#		4 => "15GB",
#		5 => "19GB",
#		6 => "23GB",
#		7 => "27GB",
#		8 => "31GB",
#		9 => "35GB",
#		10 => "39GB",
#		32 => "250GB",
#		64 => "500GB",
#	);
#
#	$mem = $mem_tiger{$sharedcheck};
#	print "mem= $mem \n";


        `sed -i 's/^%nproc.*/%nproc=$sharedcheck/Ig' $comname`;
        `sed -i 's/^%mem.*/%mem=$mem/Ig' $comname`;


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 $jobname.o\$JOB_ID","\n";
print FILE "#\$ -j y","\n";
print FILE "#\$ -N g-$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 "cd $directory","\n";
print FILE "/bin/mkdir -p /scr/$myname/\$JOB_ID","\n";
print FILE "\n";

print FILE "setenv g16root /usr/software/gaussian16/$rev","\n";
print FILE "setenv GAUSS_SCRDIR /scr/$myname/\$JOB_ID","\n";
print FILE "setenv PATH /usr/software/nbo6_g16/bin:\${PATH}","\n";
print FILE "source /usr/software/gaussian16/$rev/g16/bsd/g16.login","\n";
print FILE "echo Job submitted to: > $input.out","\n"; 
print FILE "/bin/hostname >> $input.out","\n";         
#print FILE "which gaunbo6 >> $input.out","\n";         
print FILE "/usr/software/gaussian16/$rev/g16/g16 < $input.com >> $input.out","\n";
print FILE "rm -rf /scr/$myname/\$JOB_ID" ,"\n";
print FILE "rmdir --ignore-fail-on-non-empty /scr/$myname" ,"\n";


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