AMBER Archive (2005)

Subject: Re: AMBER: How to create a parallel job for amber 8?

From: Shulin Zhuang (shulin.zhuang_at_gmail.com)
Date: Sat May 14 2005 - 08:45:54 CDT

Please use MPI:
runing at cluster using 4 cpu .
command such as

mpirun_rsh -np 4 -hostfile /.../.../machines sander -O -i npt.in -o
2npt.out -p mfi.prmtop -c npt.restrt -r 2npt.restrt -x 2npt.mdcrd
-inf 2npt.mdinfo&

you should build a file named machines in this case to specify the cpu.

Please refer to MPI relevant knowledge. 

-- 
   Shulin Zhuang
Chemistry Department 
Zhejiang University PRC
shulin.zhuang_at_gmail.com
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