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.
/*! @signature Jeffrey Frey, Ph.D @email f...@udel.edu @source iPhone */ > On Jul 10, 2018, at 15:58, Renfro, Michael <ren...@tntech.edu> wrote: > > Gaussian? Look for NProc=8 or similar lines (NPRocShared, could be other > options, too) in their input files. There could also be some system-wide > parallel settings for Gaussian, but that wouldn’t be the default. > >> On Jul 10, 2018, at 2:04 PM, Mahmood Naderan <mahmood...@gmail.com> wrote: >> >> Hi, >> I see that although I have specified cpu limit of 12 for a user, his job >> only utilizes 8 cores. >> >> >> >> [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 >> [noor@rocks7 ~]$ rocks run host compute-0-3 "ps aux | grep l401.exe" >> noor 30520 796 1.3 21078896 855696 ? Rl 23:27 16:11 >> /usr/local/chem/........... >> >> >> >> >> Any idea? >> >> >> Regards, >> Mahmood >> >> >
