[gmx-users] Checking the Progress of Energy minimization

[Berk Hess]

Hi,

Which values are fluctuating?
If something is fluctuating, you can see it is running, or not?

Did you use the -v option of mdrun?
This prints the force and energy for every accepted step to stderr.

Berk.



Date: Thu, 6 Mar 2008 05:09:06 +0000
From: shahbiochemist at yahoo.com
To: gmx-users at gromacs.org
Subject: [gmx-users] Checking the Progress of Energy minimization

Dear All,
I am doing Energy minimization of a protein.The valus are fluctuating butI don't know in how much time it will be completed and what are the signs that show that it is running?

top - 09:54:08 up 22:52,  2 users,  load average: 0.07, 0.17, 0.16Tasks: 111 total,   1 running, 109 sleeping,   1 stopped,   0 zombieCpu(s):  6.7%us,  2.3%sy,  0.0%ni, 89.6%id,  0.6%wa,  0.8%hi,  0.0%si,  0.0%stMem:   1025804k total,   980436k used,    45368k free,   201956k buffersSwap:  2104444k total,       
 0k used,  2104444k free,   454128k cached
Please guide me.
Regrads,
Lalbadshah


SYED LAL BADSHAH 
M.Phil Scholar 
NCE in Physical Chemistry, 
University of Peshawar. 
NWFP,Pakistan. 
Cell # 03349060632. Send instant messages to your online friends http://uk.messenger.yahoo.com 
_________________________________________________________________
Express yourself instantly with MSN Messenger! Download today it's FREE!
http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20080306/fd002815/attachment.html>