[gmx-users] Error: 'mdrun_mpi' is not a GROMACS command.

[anu chandra]

Thanks Justin.

On Tue, Aug 18, 2015 at 1:11 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 8/18/15 8:08 AM, anu chandra wrote:
>
>> Dear Gromcas users,
>>
>> I just expericend an error while running mpi version of Gromcas on a 64
>> processors in a cluster. The command I used for running mdrun is as
>> follows,
>>
>> mpirun -ppn 16 -np 64 gmx_mpi mdrun_mpi -cpi eq1.cpt -deffnm eq2
>>
>>
>> But, unfortunately the run terminated with following error message. Can
>> anyone help me to figure out what is gone wrong here?
>>
>> -------------------------------------------------------
>> Program:     gmx_mpi, VERSION 5.0.5
>> Source file: src/gromacs/commandline/cmdlinemodulemanager.cpp (line 408)
>> Function:    gmx::CommandLineModuleInterface*
>>
>> gmx::CommandLineModuleManager::Impl::processCommonOptions(gmx::CommandLineCommonOptionsHolder*,
>> int*, char***)
>>
>> Error in user input:
>>
>> -------------------------------------------------------
>> Program:     gmx_mpi, VERSION 5.0.5
>> Source file: src/gromacs/commandline/cmdlinemodulemanager.cpp (line 408)
>> Function:    gmx::CommandLineModuleInterface*
>>
>> gmx::CommandLineModuleManager::Impl::processCommonOptions(gmx::CommandLineCommonOptionsHolder*,
>> int*, char***)
>>
>> Error in user input:
>> 'mdrun_mpi' is not a GROMACS command.
>> -----------------------------------------------------------------
>>
>>
> The _mpi suffix only applies to the gmx binary, so it should be
>
> gmx_mpi mdrun ...
>
> -Justin
>
> --
> ==================================================
>
> Justin A. Lemkul, Ph.D.
> Ruth L. Kirschstein NRSA Postdoctoral Fellow
>
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 629
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
>
> jalemkul at outerbanks.umaryland.edu | (410) 706-7441
> http://mackerell.umaryland.edu/~jalemkul
>
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