Informazio orokorra
PSI4 is an open-source suite of ab initio quantum chemistry programs designed for efficient, high-accuracy simulations of a variety of molecular properties. It is very easy to use and has an optional Python interface.
Nola erabili
send_psi4
- PSI4 ilarara bidaltzeko send_lmp tresna sortu dugu. Komando sintaxia, honakoa da:
- send_psi4 OBNAME NODES PROCS_PER_NODE TIME [ MEM ] [``Other queue options'' ]
| JOBNAME: | Is the name of the input with extension. |
| NODES: | Number of nodes. |
| PROCS: | Number of processors. |
| TIME: | Time requested to the queue system, format hh:mm:ss. |
| MEM: | Optional. Memory in Gb ( It will used 1GB/core if not set). |
| [``Other Torque Options'' ] | Optional. There is the possibility to pass more variables to the queuing system. See examples below. More information about this options |
Adibideak
- Job1 lana nodo batera eta 4 prozesagailuetara bidali dugu, 4 ordutarako:
send_psi4 job1.in 1 4 04:00:00- Lana 2 nodo eta 8 prozesagailutara eskatutako denbora 192 ordutakoa izanik. Memoria ere adierazi dugu, 8 GB, eta lana ez da 1234. lana amaitu aurretik martxan jarriko.
send_psi4 job2.inp 2 8 192:00:00 8 ``-W depend=afterany:1234'- Lana 4 nodo eta 4 prozesagailuetara bidali dugu. 200 ordu eta 2 GB-etako RAM-a askatu dugu. Gainera, kalkulua hasi eta amaitzean email bat bidaliko digu adierazitako emailera .
send_psi4 job.inp 4 4 200:00:00 2 ``-m be -M mi.email@ehu.es''