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

[Justin Lemkul]

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

==================================================