Maxwell : gaussian

Gaussian 16 is the latest in the Gaussian series of programs. It provides state-of-the-art capabilities for electronic structure modeling. Gaussian 16 is licensed for a wide variety of computer systems. All versions of Gaussian 16 contain every scientific/modeling feature, and none imposes any artificial limitations on calculations other than your computing resources and patience.

Licensing

 Gaussian has a special license agreement. To conform with the conditions, access to the gaussian software is restricted to groups, which have explicitly agreed to the license agreement, and have been accepted by Gaussian Inc. Currently access is restricted to FS-SCS. If you would like to use gaussian but are not a member of FS-SCS please get in touch with FS-EC. If appropriate we'd seek for an amendment of the license agreement adding more groups. Please note that non-academic use of the software will not be possible. 

Using gaussian 

 To initialize the environment use the module command:

[elx]% module avail
[elx]% module load gaussian               # for the most recent and generic (sse4.2) version
[elx]% module load gaussian/g09d          # for a specific version
[elx]% module load gaussian/g16/avx2      # for Version g16 supporting AVX2

# for a full setup suitable to compile and link applications, use for example: 
[elx]% export g09root=/opt/gaussian/g09d  
[elx]% . $g09root/g09/bsd/g09.profile     # source $g09root/g09/bsd/g09.login for csh
 

In batch-script for Maxwell or BIRD you might want to select the proper binary automatically. Something like the following scriplet would do:

unset LD_PRELOAD
source /etc/profile.d/modules.sh
if [[ `grep avx2 /proc/cpuinfo | wc -l` -gt 0 ]]; then
    echo "supports avx2"
    mode=avx2
elif [[ `grep avx /proc/cpuinfo | wc -l` -gt 0 ]]; then
    echo "supports avx"
    mode=avx
elif [[ `grep sse4_2 /proc/cpuinfo | wc -l` -gt 0 ]]; then
    echo "supports sse42"
    mode=sse42
else
    echo "Machine not suitable for gaussian!"
    exit -1
fi
mode=sse42
module load gaussian/g16/$mode

Gaussian provides some examples, available under $g16root/g16/tests. To run these test you could for example do a simple comparison of g16 runtime on a AVX2 supported machine:

#!/bin/bash
source /etc/profile.d/modules.sh
mkdir -p /scratch/$USER/test_gaussian
cd /scratch/$USER/test_gaussian

if [[ ! -e com ]]; then
    ln -s $g16root/g16/tests/com .
fi
mkdir -p amd64

for mode in sse42 avx avx2; do
   module load gaussian/g16/sse42
   echo "Running g16-$mode"
   $g16root/g16/tests/submit.csh 1 28  > g16test.$mode
   module purge
done

Versions available

• g16: in variants avx2, avx, sse42 based on pre-packaged binaries
  
• g09d: based on the pre-packaged binary g09_int_em64T_sse42_w_linda
  

• g09e: based on the pre-packaged binary g09_x86_64_avx_w_linda

• g09: initial install of g09d, will be removed later on

• gv: gaussian view