Nav Rajput wrote:
Hi
I think you can try this
grompp_mpi -f md.mdp -c 6LYZ-MD5500.gro -p 6LYZ.top -o 6LYZ-MD6000.tpr
-np 16
This is wrong. As I said before (and has been stated many times across this
list), as of version 4.0, the -np option has been eliminated from grompp. There
is no need for it any more.
Perhaps this change should be more explicitly stated in the error message, to
avoid continued confusion.
-Justin
On Mon, Aug 17, 2009 at 4:29 PM, Chih-Ying Lin <chihying2...@gmail.com
<mailto:chihying2...@gmail.com>> wrote:
Hi
I typed the command =>
grompp_mpi -np 16 -v -f md.mdp -c 6LYZ-MD5500.gro -p 6LYZ.top -o
6LYZ-MD6000.tpr
It showed =>
Invalid command line argument: -np
The above command works with 3.3.3 version but does not work with
4.0.5 version.
I was checking grompp_mpi -h and cannot know the proper command for
compiling more than one
nodes.
Thank you
Lin
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--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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