[gmx-users] grompp in GROMACS 4
itamar.kass at gmail.com
Thu Feb 4 05:05:18 CET 2010
you don't use -np ??? anymore, GROMACS use all the available (MPI
On 4/02/10 2:55 PM, Mark Abraham wrote:
> On 04/02/10 14:42, edmund lee wrote:
>> Dear all,
>> I am new in Gromacs 4.0.7 before this I was using the GROMACS 3.3.3.....
>> I have some doubt in the grompp commands when i want to run in parallel
>> In Gromacs 3, I just use:
>> grompp_mpi -v -f _ _ _ -np 4
>> mdrun_mpi -v -f -deffnm -np 4
>> but in Gromacs 4, I cant use 4 nodes in grompp in order to prepare tpr
>> file for 4 nodes to be used in mdrun_mpi....
>> there is no option -np in grompp and grompp_mpi
>> Is it there is change in the command?
>> or is due to other problems?
> Did you search the GROMACS webpage? There's a FAQ for this...
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