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mayo, 2018:

PSI4

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''

 

Informazio gehiago

PSI4 web page.

PSI4

General information

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.

How to Use

send_psi4

  • To send PSI4 to the queue system use the send_psi4 utility. When executed,
    shows the command syntax, which is summarized below:
  • send_psi4 JOBNAME 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

More information

PSI4 web page.

PSI4

Información General

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.

Cómo Usar

send_psi4

  • Para enviar PSI4 en el sistema de colas se ha creado la utilidad send_ps4. Cuando se ejecuta sin argumentos muestra la siguiente ayuda:

 

send_psi4 JOBNAME 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

Ejemplos

Enviamos el input.in a un nodo, cuatro procesadores en ese nodo, con un tiempo de 4 horas solicitado:

send_psi4 job1 1 4 04:00:00

Enviamos un trabajo a 2 nodos compuation, 8 procesadores en cada nodo, con un tiempo solicitado de 192 horas, 8 GB de memoria RAM y para empezar a correr después del trabajo 1234.arina haya terminado:

send_psi4 job2 2 8 192:00:00 8 ``-W depend=afterany:1234'

Enviamos el Trabajo a 4 nodos y 4 procesadores en cada nodo, con el tiempo de 200 horas, 2 GB de RAM y solicitamos se nos envíe un correo electrónico al principio y al final del cálculo de la dirección especificada .

send_psi4 job 4 4 200:00:00 2 ``-m be -M mi.email@ehu.es''

Más información

Página web de PSI4.