Diferencias entre las revisiones 15 y 16
Versión 15 con fecha 2019-04-08 16:28:12
Tamaño: 23614
Editor: FabioDuran
Comentario:
Versión 16 con fecha 2019-04-08 16:29:48
Tamaño: 29569
Editor: FabioDuran
Comentario:
Los textos eliminados se marcan así. Los textos añadidos se marcan así.
Línea 8: Línea 8:
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Línea 42: Línea 42:
#SBATCH -p defq #SBATCH --gres=gpu:4
#SBATCH --ntasks=12 #SBATCH --time 24:00:00
#SBATCH -p defq
#SBATCH --gres=gpu:4
#SBATCH --ntasks=12
#SBATCH --time 36:00:00
Línea 63: Línea 65:

===== Importante =====
Fijarse en las lineas del archivo slurmnamd.sh

{{{
#SBATCH --ntasks=32
}}}
Esta indica la cantidad de procesadores a utilizar, en este caso se utilizarán 32 procesadores

{{{
#SBATCH --time 24:00:00
}}}
Esta linea indica el tiempo total de ejecución (horas, minutos, segundos) para este caso el tiempo máximo de ejecución es de 24 horas.

{{{
jobcfg=Equil.namd #INPUT
jobout=equil.log #OUTPUT
}}}
La entrada y la salida del trabajo a realizar

{{{
VERSION=2.12
}}}
Esta linea indica la versión de NAMD a utilizar, en este caso seria la 2.12

===== La ejecución =====
Una vez editado el archivo slurmnamd.sh procedemos a ejecutar utilizando el comando sbatch

{{{
sbatch slurmnamd.sh
}}}
Y podemos hacer el seguimiento utilizando el comando squeue

{{{
squeue
}}}

Inicio

Clustertalca:

Características:

Nombre

Clustertalca3 (GPU)

Marca

Supermicro

Modelo

SSG-6048R-E1CR24N

Nodos

9 (8 esclavos y 1 cabecera)

Procesadores disponibles

256

GPU por nodo

2 * 16 Tesla K80 y 6 * 8 Geforce GTX 1080 Ti

Total GPU

80

Procesadores por nodo disponibles

32

Disco Total (headnode)

30 TB

Memoria distriuida Total (nodos)

1 TB

Red

56 Gb/sec (4X FDR)

Red

Ethernet 1 Gbps

IP

10.1.1.103

Nodos Master (s)

1

Nodos Esclavos

8

Nodos totales

9

Sistema Operativo

CentOS Linux release 7.5

Acceso

Para lograr acceso primero debe enviar una solicitud al director de Escuela con copia al Administrador de Sistemas de la escuela, en donde se especifíque las razones del requerimiento. Una vez aprobada la generación de la cuenta se le entregarán las credenciales (usuario y contraseña) para la utilización y un par de recomendaciones extras.

Tenga presente que el acceso a esta supercomputadora es mediante el protocolo SSH, pudiendo utilizar tú cliente SSH favorito.

Para el caso se encuentre localizado al interior de la Escuela de Ingeniería Civil en Bioinformática, la forma de conectar sería del siguiente modo:

ssh user@ip-servidor

Pero si se está fuera de las dependencias de la escuela de Ingeniería en bioinformática, se debe solicitar también el acceso al servidor bioinfo.utalca.cl.

Una vez han sido entregado los permisos a bioinfo, se recomienda utilizar Proxycommand de SSH. Para su comprensión de uso puede visitar el link https://srvbioinf1.utalca.cl/wiki/cluster/ssh-proxycommand

La utilización SSH junto a ProxyCommand hacia los equipos cluster se verá más simpleficada. Un ejemplo sería el caso de necesitar realizar un copiado de datos mediante scp, solo se tendría que hacer:

scp fichero.local user@alias-servidor:

No olvidar que después del dos puntos (:) va en referencia al directorio personal ($HOME) del usuario.

Software

El equipo tiene un sistema de colas llamado SLURM que cumple la labor de organizar, priorizar los trabajos enviados por los usuarios.

Namd

La versión instalada es 2.13

Archivo SLURM NAMD

#!/bin/sh
#SBATCH --job-name namd
#SBATCH -o slurm-gpu-job.out
#SBATCH -p defq
#SBATCH --gres=gpu:4
#SBATCH --ntasks=12
#SBATCH --time 36:00:00
#SBATCH --error=error.log
#SBATCH --output=output
# choose version of NAMD to use
# VERSION=2.13
NAMD_DIR=/cm/shared/apps/NAMD/2.13/CUDA

# execute

##################################################################
#CONFIG: change this
jobcfg=<entrada>
jobout=<salida>
#END CONFIG
##################################################################
${NAMD_DIR}/namd2 +idlepoll +p $SLURM_NTASKS ${jobcfg} +isomalloc_sync >& ${jobout}

wait

Descarga el archivo

Importante

Fijarse en las lineas del archivo slurmnamd.sh

#SBATCH --ntasks=32

Esta indica la cantidad de procesadores a utilizar, en este caso se utilizarán 32 procesadores

#SBATCH --time 24:00:00

Esta linea indica el tiempo total de ejecución (horas, minutos, segundos) para este caso el tiempo máximo de ejecución es de 24 horas.

jobcfg=Equil.namd #INPUT
jobout=equil.log #OUTPUT

La entrada y la salida del trabajo a realizar

VERSION=2.12

Esta linea indica la versión de NAMD a utilizar, en este caso seria la 2.12

La ejecución

Una vez editado el archivo slurmnamd.sh procedemos a ejecutar utilizando el comando sbatch

sbatch slurmnamd.sh

Y podemos hacer el seguimiento utilizando el comando squeue

squeue

cluster/clustertalca3 (última edición 2021-09-08 15:01:22 efectuada por FabioDuran)