La version G16 révision B01 est installée sur Kairos ( uniquement sur partition x86)
CPU(x86)
Binaires PGI (fourni par Gaussian)
[@kairoslogin1 ~]$ module load gaussian/g16.B01.pgi
TO COMPLETE THE GAUSSIAN ENVIRONMENT, PLEASE TYPE: . $g16root/g16/bsd/g16.profile
[@kairoslogin3 ~]$. $g16root/g16/bsd/g16.profile
Binaires Intel (compilés)
[@kairoslogin1 ~]$ module load gaussian/g16.B01.intel
TO COMPLETE THE GAUSSIAN ENVIRONMENT, PLEASE TYPE: . $g16root/g16/bsd/g16.profile
[renon@kairoslogin3 ~]$. $g16root/g16/bsd/g16.profile
Exemple script Gaussian (32 threads)
#!/bin/bash
#SBATCH -J g16t
#SBATCH -N 1
#SBATCH -n 1
#SBATCH -c 32
#SBATCH -p shared-cpu
#SBATCH --threads-per-core=1
#SBATCH --time=00:40:00
#SBATCH --sockets-per-node=1
#SBATCH --cores-per-socket=96
module purge
module load gaussian/g16.B01.pgi
. $g16root/g16/bsd/g16.profile
inputfile=g16_input.com
outputfile=g16_input_${SLURM_JOBID}.out
dirname=$SLURM_JOBID
mkdir $dirname
cp ${inputfile} $dirname/
cp $0 $dirname/
cd $dirname
srun g16 < ${inputfile} > ${outputfile}
GPU-ARM
Pas disponible