[gmx-users] grompp in GROMACS 4

[Itamar Kass]

Hi,

you don't use -np ??? anymore, GROMACS use all the available (MPI 
connected )CPU.

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
>> then,
>>
>> 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... 
> http://www.gromacs.org/index.php?title=Documentation/FAQs
>
> Mark