[gmx-users] HPC mpi how to run batch system

gromacs ptf1242 at 163.com
Thu Dec 23 08:58:45 CET 2010


 I think thebatch system will be more efficient. Theinteractive mode is not good, because we have to wait for the job.
 
So is there any program or do we have to write some small program to creat a batch jobs?
 
Thanks 
-------- Forwarding messages --------
From: gromacs <ptf1242 at 163.com>
Date: 2010-12-15 09:42:04
To: gmx-users at gromacs.org
Subject: HPC mpi how to run

Hi ,
 
I have installed PSFTP and PuTTY. I have seen the Gromacs-4.0.7 in ./opt in wivenhoe (cluster), and i know how to upload my file to my folder using PSFTP. However i donot know how to run it in HPC; when i using Gromacs-4.0.7 in my desktop, if the Gromacs is installed properly, there will be a line when i type the command 'luck'.
 
How can i see the gromacs whether it istalled properly?
how can i run simulations on HPC? 
Thanks!
 


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