>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
