[gmx-users] REMD error

bharat gupta bharat.85.monu at gmail.com
Thu Jan 12 07:29:58 CET 2012

Thanks for the advice I re-complied everything again with static libraries
and the installation went fine. But while executing the following command I
am again getting error :-

mdrun_mpi mdrun  -s prefix_.tpr -multi 20 -replex 500 -v

Fatal error:
The number of nodes (1) is not a multiple of the number of simulations (3)
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

"BioBeat is Not Available In Regular Shops" (P.J. Meulenhoff)

Halting program mdrun_mpi

gcq#155: "BioBeat is Not Available In Regular Shops" (P.J. Meulenhoff)

application called MPI_Abort(MPI_COMM_WORLD, -1) - process 0

I am trying to simulate 5 replicas and I have 4 cpu .

On Thu, Jan 12, 2012 at 1:37 PM, lina <lina.lastname at gmail.com> wrote:

> On Thursday 12,January,2012 08:54 AM, bharat gupta wrote:
>> Hi,
>> I am trying to run a REMD of a peptide. But while executing the
>> following command after nvt and npt equilibration , I am getting the
>> following error:-
>> mdrun_mpi mdrun -s prefix_.tpr -multi 20 -replex 1000
>> mdrun_mpi: error while loading shared libraries: libgmx_mpi.so.6: cannot
>> enable executable stack as shared object requires: Permission denied
> Can you run a normal md smoothly?
> try:
> mdrun_mpi mdrun -deffnm prefix_0
> if it works, then some of your trajectories not sound. means system does
> not equilibrium well.
>> Can anybody suggest me how could I rectify this error.
>> --
>> Bharat
> --
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