Mahmood, I am sure you have checked this. Try running ps -eaf --forest while a job is running. I often find the --forest option helps to understand how batch jobs are being run.
On 11 July 2018 at 09:12, Mahmood Naderan <mahmood...@gmail.com> wrote: > >Check the Gaussian log file for mention of its using just 8 CPUs-- just > because there are 12 CPUs available doesn't mean the program uses all of > >them. It will scale-back if 12 isn't a good match to the problem as I > recall. > > > > Well, in the log file, it says > > ****************************************** > %nprocshared=12 > Will use up to 12 processors via shared memory. > %mem=18GB > %chk=trimer.chk > > Maybe, it scales down to a good match. But I haven't seen that before. > That was why I asked the question. > > > > > > One more question. Does it matter if the user specify (or not specify) > --account in the sbatch script? > > [root@rocks7 ~]# sacctmgr list association format=partition,account,user, > grptres,maxwall > Partition Account User GrpTRES MaxWall > ---------- ---------- ---------- ------------- ----------- > emerald z3 noor cpu=12,mem=1+ 30-00:00:00 > > > > [noor@rocks7 ~]$ grep nprocshared trimer.gjf > %nprocshared=12 > [noor@rocks7 ~]$ cat trimer.sh > #!/bin/bash > #SBATCH --output=trimer.out > #SBATCH --job-name=trimer > #SBATCH --ntasks=12 > #SBATCH --mem=18GB > #SBATCH --partition=EMERALD > g09 trimer.gjf > > > > > > > > Regards, > Mahmood > > >
