<br><br>Hi<br>Since the -np flag is no longer necessary with grompp for the version 4.0, how to tell Gromacs the number of the nodes being compiled together ?<br><br><br>Thank you<br>Lin<br><br><br><br><br><br><br><br>Chih-Ying Lin wrote:<br>
><br>
><br>
> Hi<br>
> I typed the command =><br>
><br>
> grompp_mpi -np 16 -v -f md.mdp -c 6LYZ-MD5500.gro -p 6LYZ.top -o<br>
> 6LYZ-MD6000.tpr<br>
><br>
><br>
> It showed =><br>
> Invalid command line argument: -np<br>
><br>
><br>
> The above command works with 3.3.3 version but does not work with 4.0.5<br>
> version.<br>
><br>
><br>
> I was checking grompp_mpi -h and cannot know the proper command for<br>
> compiling more than one<br>
> nodes.<br>
><br>
<br>
As of version 4.0, the -np flag is no longer necessary with grompp.<br>
<br>
-Justin<br>
<br>
><br>
> Thank you<br>
> Lin<br><br><br><br><br><br>