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PSI4

 1. Informazio orokorra

 2. Nola erabili

      2.1. Adibideak

 3. Informazio gehiago

1. 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.

 

2. 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

2.1. 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''

 

3. Informazio gehiago

PSI4 web page.

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