[Hpc-forum] mopac Szegeden

[HORVATH, Istvan]

Kedves Kollégák,

a szegedi gépen nem tudom a mopacot használni, mivel a következő 
hibaüzenet érkezik (csatolva), amikor a submopac szkriptet indítom:

/var/spool/slurmd/job1006574/slurm_script: line 25: 22796 Segmentation 
fault /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe 
"A47.20150625.mpc"

Próbáltam "kikerülni" a submopac-ot is, azaz sbatch-csel közvetlenül a 
binárist felhívni, de ugyanígy core dump-ol.

Köszönöm, üdvözlettel:
Horváth István
--------- következő rész ---------
MOPAC2012 job by USER=stef @ NIIF-Szeged at Fri Jun 26 07:21:26 CEST 2015
PWD=/home/stef/fragment/automatize/1SCF/A-47.GRAD1/NONE/PM7
Command was: Version_2.0 /opt/nce/packages/global/MOPAC2012/13.143L/bin/submopac  A47.20150625.mpc
mem-per-cpu                    (-m option, slot) = 2500
time                           (-t option,  job) = 7-00 Job time limit.
 -----
Executable : /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe
Running on cn29 under JOB_ID=1006574 with actual scratch in /scratch/tmp/slurm-1006574:
Fri Jun 26 07:21:41 CEST 2015 : MOPAC2012 calculation started .....
/var/spool/slurmd/job1006574/slurm_script: line 25: 22796 Segmentation fault      /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe "A47.20150625.mpc"

real	0m0.002s
user	0m0.000s
sys	0m0.000s

Fri Jun 26 07:21:41 CEST 2015 : MOPAC2012 calculation finished!

SLURM FINISHED
--------- következő rész ---------
MOPAC2012 job by USER=stef @ NIIF-Szeged at Fri Jun 26 07:21:43 CEST 2015
PWD=/home/stef/fragment/automatize/1SCF/A-47.GRAD1/NONE/PM7
Command was: Version_2.0 /opt/nce/packages/global/MOPAC2012/13.143L/bin/submopac  A47.c.20150625.mpc
mem-per-cpu                    (-m option, slot) = 2500
time                           (-t option,  job) = 7-00 Job time limit.
 -----
Executable : /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe
Running on cn29 under JOB_ID=1006575 with actual scratch in /scratch/tmp/slurm-1006575:
Fri Jun 26 07:22:15 CEST 2015 : MOPAC2012 calculation started .....
/var/spool/slurmd/job1006575/slurm_script: line 25: 22855 Segmentation fault      /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe "A47.c.20150625.mpc"

real	0m0.001s
user	0m0.000s
sys	0m0.001s

Fri Jun 26 07:22:15 CEST 2015 : MOPAC2012 calculation finished!

SLURM FINISHED
--------- következő rész ---------
MOPAC2012 job by USER=stef @ NIIF-Szeged at Fri Jun 26 07:19:21 CEST 2015
PWD=/home/stef/fragment/automatize/1SCF/A-47.GRAD1/NONE/PM7
Command was: Version_2.0 /opt/nce/packages/global/MOPAC2012/13.143L/bin/submopac  A47.Ligand.20150625.mpc
mem-per-cpu                    (-m option, slot) = 2500
time                           (-t option,  job) = 7-00 Job time limit.
 -----
Executable : /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe
Running on cn29 under JOB_ID=1006572 with actual scratch in /scratch/tmp/slurm-1006572:
Fri Jun 26 07:19:27 CEST 2015 : MOPAC2012 calculation started .....
/var/spool/slurmd/job1006572/slurm_script: line 25: 22651 Segmentation fault      /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe "A47.Ligand.20150625.mpc"

real	0m0.102s
user	0m0.000s
sys	0m0.003s

Fri Jun 26 07:19:27 CEST 2015 : MOPAC2012 calculation finished!

SLURM FINISHED
--------- következő rész ---------
MOPAC2012 job by USER=stef @ NIIF-Szeged at Fri Jun 26 07:21:15 CEST 2015
PWD=/home/stef/fragment/automatize/1SCF/A-47.GRAD1/NONE/PM7
Command was: Version_2.0 /opt/nce/packages/global/MOPAC2012/13.143L/bin/submopac  A47.Target.20150625.mpc
mem-per-cpu                    (-m option, slot) = 2500
time                           (-t option,  job) = 7-00 Job time limit.
 -----
Executable : /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe
Running on cn29 under JOB_ID=1006573 with actual scratch in /scratch/tmp/slurm-1006573:
Fri Jun 26 07:21:41 CEST 2015 : MOPAC2012 calculation started .....
/var/spool/slurmd/job1006573/slurm_script: line 25: 22819 Segmentation fault      /opt/nce/packages/global/MOPAC2012/13.143L/bin/MOPAC2012.exe "A47.Target.20150625.mpc"

real	0m0.001s
user	0m0.000s
sys	0m0.001s

Fri Jun 26 07:21:41 CEST 2015 : MOPAC2012 calculation finished!

SLURM FINISHED