[Neolith-users] Gaussian 09 revision A.02

[Torben Rasmussen]

Hi Neolith users,

We have installed revision A.02 of Gaussian 09 on Neolith. However,  
this Gaussian installation is not the default, but can be loaded using  
'module load gaussian/g09.A02' or changing "gaussian" to "gaussian/ 
g09.A02" in your .modules file.

This installation of Gaussian has other default settings than previous  
installations. For example, only one Linda worker is started per node  
for Linda jobs and the default value for NProcShared is now 8. The  
default memory allocation is 15GB and the MaxDisk variable is set to  
190GB, which is approximately the size of /scratch/local.


Template sbatch script for running G09:
#!/bin/bash

#SBATCH -t specify_time
#SBATCH -N number_of_nodes

source $g09root/g09/bsd/g09.profile

job=my_job_name
WRKDIR=$(pwd)

cd $GAUSS_SCRDIR
(time g09 < ${WRKDIR}/${job}.com) > ${WRKDIR}/${job}.out 2>&1
# END OF SCRIPT


If you want to run more than one Linda worker per node then you need  
to include the G_NEO_LW variable in your sbatch script. For example,  
if you want to run two Linda workers per node (which is the default  
for our G03 installations), you can add the following line to your  
sbatch script:
G_NEO_LW=2

NOTE that this line has to come BEFORE the source $g09root/g09/bsd/ 
g09.profile line otherwise the default value of 1 will be used. You,  
of course, also have to specify meaningful values for %NProcLinda and  
%NProcShared in your input. For example, if you want to run on two  
nodes using two Linda workers on each node, you should use:
# gaussian input
%NProcLinda=4
%NProcShared=4

and

# sbatch script
#SBATCH -N 2
G_NEO_LW=2


The Gaussian 09 User's Reference inaccurately states that the  
%NProcLinda directive is obsolete and that the %LindaWorkers directive  
should be used. Please don’t try to use the %LindaWorkers directive on  
Neolith – IT WILL NOT WORK! The %NProcLinda directive is not obsolete  
and Gaussian Inc. has assured us that they will not remove it.

Kind regards,
Torben
NSC support