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Desmond Configuration in Cluster
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Configure the schrodinger.hosts in /home/user/.schrodinger folder
1. with multiple nodes in the same host
name: 32a
host: myhost
queue: PBS
qargs: -l nodes=2:ppn=16 -l walltime=100:00:00 -q myhost
processors: 32
schrodinger: /opt/schrodinger/suite2011
tmpdir: /home/users/tmp
command
$SCHRODINGER/utilities/multisim -HOST myhost -cpu 32 -mode umbrealla ...
2. with multiple hosts
#
name: host1
host: host1
schrodinger: /opt/schrodinger/suite2011
tmpdir: /home/users/tmp
processors: 16
#
name: host2
host: host2
schrodinger:/opt/schrodinger/suite2011
tmpdir: /home/users/tmp
processors: 16
command:
$SCHRODINGER/utilities/multisim -HOST "host1:16 host2:16" -cpu 32 -mode umbrealla ...
https://blog.sciencenet.cn/blog-355217-465321.html
上一篇：Membrane Protein Simulation with Desmond
下一篇：Science Arts 2
1. with multiple nodes in the same host
name: 32a
host: myhost
queue: PBS
qargs: -l nodes=2:ppn=16 -l walltime=100:00:00 -q myhost
processors: 32
schrodinger: /opt/schrodinger/suite2011
tmpdir: /home/users/tmp
command
$SCHRODINGER/utilities/multisim -HOST myhost -cpu 32 -mode umbrealla ...
2. with multiple hosts
#
name: host1
host: host1
schrodinger: /opt/schrodinger/suite2011
tmpdir: /home/users/tmp
processors: 16
#
name: host2
host: host2
schrodinger:/opt/schrodinger/suite2011
tmpdir: /home/users/tmp
processors: 16
command:
$SCHRODINGER/utilities/multisim -HOST "host1:16 host2:16" -cpu 32 -mode umbrealla ...
https://blog.sciencenet.cn/blog-355217-465321.html
上一篇：Membrane Protein Simulation with Desmond
下一篇：Science Arts 2
