Gaussian on Hexagon

You will have to use your ccm enabled account (starts with ccm)

Please use the following script as an example to get started (it will use 4 CPU per node):

#!/bin/bash
#SBATCH --ntasks=64
#SBATCH --partition=ccm
#SBATCH --time=30:00

# Define names
jobname=myTest

scrdir=/work/users/$LOGNAME/$jobname
mkdir -p $scrdir
cp -a g16l $scrdir
cp $jobname.inp $scrdir
cd $scrdir

module load gaussian/g16
. "$g16root/g16/bsd/g16.profile"


# Update input file
echo "SLURM_JOB_NODELIST: $SLURM_JOB_NODELIST"
NodeList=`scontrol show hostnames | paste -d, -s | sed "s/c/cib/g"`

# The number of processors given by the user is used in the SBATCH --mem-per-cpu
# instruction, and we stay with that value, but inform the user.
NPROCS=4
gLnkMem=30000MB
sed -i '/LINDAWORKERS/Id' $jobname.inp
sed -i '/%NPROCSHARED/Id' $jobname.inp
sed -i '/%MEM/Id' $jobname.inp
sed -i "1i %LINDAWORKERS=$NodeList" $jobname.inp
sed -i "1i %NPROCSHARED=$NPROCS" $jobname.inp
sed -i "1i %MEM=$gLnkMem" $jobname.inp
sed -i "/^--Link1--/I a\%NPROCSHARED=$NPROCS\n%LINDAWORKERS=$NodeList\n%MEM=$gLnkMem" $jobname.inp

module load ccm
module load python
ulimit -s unlimited

ccmrun ./g16l < $jobname.inp > $jobname.out

You will also need these files:

g16l

#!/bin/csh
setenv GAUSS_EXEDIR /work/apps/gaussian/g16/g16/linda-exe:$GAUSS_EXEDIR
setenv GAUSS_LFLAGS '-v +getload +kaon -delay 500 -wait 1200 -workerwait 1800'
setenv GAUSS_SCRDIR `pwd`
g16 $argv

myTest.inp

%MEM=30000MB
%NPROCSHARED=4
%LINDAWORKERS=
%chk=PivOH
%UseSSH
#P b3lyp/6-31g vshift=300
# sp
 
stupid test 
 
0    1 
O          1.60218       -0.99857       -0.00003
C          0.93918        0.18721       -0.00001
O          1.52528        1.24857       -0.00007
C         -0.56826       -0.00786        0.00001
C         -1.24490        1.35809       -0.00023
H         -2.33200        1.23299       -0.00020
H         -0.96518        1.94204        0.88018
H         -0.96520        1.94171       -0.88087
C         -0.96615       -0.79887       -1.25232
H         -0.50166       -1.78772       -1.26676
H         -2.05268       -0.93017       -1.27207
H         -0.67848       -0.27142       -2.16728
C         -0.96612       -0.79841        1.25264
H         -0.67843       -0.27061        2.16739
H         -2.05264       -0.92970        1.27247
H         -0.50163       -1.78725        1.26744
H          2.54567       -0.78091       -0.00005

NB! Please remember to use "aprun -n1 " or "ccmrun" for any Gaussian utility or command, like unfchk, formchk, etc.