From owner-chemistry%!at!%ccl.net Tue Mar 24 09:05:01 2009
From: "Alex Rudn rudikk99:-:yahoo.com" <owner-chemistry]![server.ccl.net>
To: CCL
Subject: CCL:G: Process number 3 did not complete successfully.
Message-Id: <-38918-090324090148-22903-9RcC0W859CjylMy+pE63nw]![server.ccl.net>
X-Original-From: "Alex  Rudn" <rudikk99(!)yahoo.com>
Date: Tue, 24 Mar 2009 09:01:43 -0400


Sent to CCL by: "Alex  Rudn" [rudikk99!=!yahoo.com]
Dear all, 

I keep getting the same type of error, submitting my jobs on cluster, I have a feeling that this is something specific for that machine because i run one of the file - with the very same input file on my laptop and it works. Any suggestions how to avoid this error are welcome.  

###############
###submission:
################
I have 2 scripts one called asub and the other asub_script
asub:
#!/bin/tcsh

# constants
set SCRIPTFILE=asub_script
set BSUBCALLBASE='bsub -M 104000 -q'
set BSUBQUEUEPRODUCTION=p4-mp4
set BSUBQUEUETEST=p4-short

# uncomment this line if testing
#set BSUBQUEUE=$BSUBQUEUETEST

# uncomment this line if running in production
set BSUBQUEUE=$BSUBQUEUEPRODUCTION

echo submitting:  $BSUBCALLBASE $BSUBQUEUE $SCRIPTFILE
# submit the job
$BSUBCALLBASE $BSUBQUEUE $SCRIPTFILE

######################
and asub_script:
#!/bin/tcsh

# constants
set WORKDIR=`pwd`
echo workdir: $WORKDIR
set INEXTENSION=.gjf
echo inextension: $INEXTENSION
set OUTEXTENSION=.out
echo outextension: $OUTEXTENSION

# create a working area in local scratch space
set SCRATCHDIR=/scratch/$USER
mkdir -p $SCRATCHDIR

#copy all the source input  files to the scratch directory, overwriting
cp -f *$INEXTENSION $SCRATCHDIR/

#go to the scratch directory
cd $SCRATCHDIR

#loop through the source input files
#can also be hardcoded as 'foreach INPUTFILE (*.gjf)'

foreach INPUTFILE (`ls *$INEXTENSION`)

	echo inputfile: $INPUTFILE
	set OUTPUTBASE=`basename $INPUTFILE $INEXTENSION`
	echo outputbase: $OUTPUTBASE
	set INPUT=$WORKDIR/$INPUTFILE
	echo input: $INPUT
	set OUTPUT=$WORKDIR/$OUTPUTBASE$OUTEXTENSION
	echo output: $OUTPUT

	# invoke gaussian (either g98 or g03)
	g98 <$INPUT>$OUTPUT

	# print message
	echo output is in /`hostname -s`$SCRATCHDIR

end


 
###############
###input:
###############
%chk=1_C6H5NH2.chk
%mem=26MW
%nproc=4
# opt=calcfc rb3lyp/6-31+g(d) freq=noraman

Title Card Required

0 1
Geometry

###############
###error msg:
###############
 There are   353 symmetry adapted basis functions of A   symmetry.
 Crude estimate of integral set expansion from redundant integrals=1.000.
 Integral buffers will be    262144 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
   353 basis functions      604 primitive gaussians
    60 alpha electrons       60 beta electrons
       nuclear repulsion energy      1109.3846698641 Hartrees.
 One-electron integrals computed using PRISM.
 Fell through 180 loop in KntVR1.
 Error termination via Lnk1e in /usr/local/apps/gaussian-98/g98/l302.exe.
 Job cpu time:  0 days  0 hours  0 minutes   .0 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    8 Scr=    1
 Process number   3 did not complete successfully.
 Error termination via Lnk1e in /usr/local/apps/gaussian-98/g98/l302.exe.
 Job cpu time:  0 days  0 hours  0 minutes  1.4 seconds.
 File lengths (MBytes):  RWF=   10 Int=    0 D2E=    0 Chk=    8 Scr=    1