On 23/12/2010 6:58 PM, gromacs wrote:
I think the batch system will be more efficient. The interactive 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?
You normally need to write a script. The administrators of your system
will have to provide you with an example. We can't give help for that.
Mark
Thanks
-------- Forwarding messages --------
From: gromacs <ptf1...@163.com>
Date: 2010-12-15 09:42:04
To: gmx-users@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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