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[farmshare-discuss] setting gaussian environment variables on Rice

Adam Seishas aseishas at stanford.edu
Sun Dec 24 00:07:31 PST 2017


Loading the gaussian module sets up the environment for you:

$ module load gaussian

Note that G16 may require a more recent CPU<https://web.stanford.edu/group/farmshare/cgi-bin/wiki/index.php/FAQ#Why_does_Gaussian_16_fail_with_error:_.22illegal_instruction_.28core_dumped.29.22.3F> than is available on some FarmShare systems, including rice; you can either get an allocation on an appropriate compute node to run this version, or load the older G09 module instead:

$ module load gaussian/g09-e.01

—
Adam Seishas
Research Computing Specialist
Stanford | University IT
aseishas at stanford.edu<mailto:aseishas at stanford.edu> · 650.725.7490<tel:6507257490>




On Dec 23, 2017, at 6:18 PM, Stephen Walch <swalch at stanford.edu<mailto:swalch at stanford.edu>> wrote:

I have been using corn to run gview and cubman to visualize charge distributions. Since corn is no longer available I need

to run this on Rice.


The following is from the instructions for installing gaussian

    1.    You are now ready to run. Users will want to add the following to their .login or .bash_profile file:
# .login commands setenv g16root "dir"

setenv GAUSS_SCRDIR "sdir"


source $g16root/g16/bsd/g16.login
# .bash_profile commands
g16root="dir"

GAUSS_SCRDIR="sdir"

export g16root GAUSS_SCRDIR
. $g16root/g16/bsd/g16.profile

The dir in the first command is the location of the g16 directory. For example, if the path to this directory is /usr/local/g16, then set g16root to /usr/local. The sdir in the second command is a directory to be used by default for Gaussian 16 scratch files. There should be plenty of disk space available at this location.

I believe the parameters on this machine should be

# .login commands
setenv g16root="farmshare/software/non-free/gaussian/G16-A.03"
setenv GAUSS_SCRDIR=“/tmp”
source $g16root/g16/bsd/g16.login

# .bash_profile commands
g16root="farmshare/software/non-free/gaussian/G16-A.03"
GAUSS_SCRDIR=“/tmp”
export g16root GAUSS_SCRDIR
. $g16root/g16/bsd/g16.profile

What I don't know is what file I should put these lines into e.g .login, .bash_profile, etc.

Anybody running g16 who can help.

Steve Walch



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