[gmx-users] GROMACS on a cluster

Ali Ahmed aa5635737 at gmail.com
Tue Oct 24 23:46:28 CEST 2017

Dear GROMACS users

I need to work on a cluster which has 30 nodes, each has 8 processors

I need to work on 8 nodes (64 processors). For mdrun I used this command:

 mpirun -np 64 gmx_mpi mdrun ......

but the simulation failed to start and here is the error

mpirun was unable to find the specified executable file, and therefore
did not launch the job.  This error was first reported for process
rank 0; it may have occurred for other processes as well.

NOTE: A common cause for this error is misspelling a mpirun command
      line parameter option (remember that mpirun interprets the first
      unrecognized command line token as the executable).

Node:       login-1
Executable: gmx_mpi
16 total processes failed to start

I could not figur this error.
Any suggestions will be appreciated

Thanks in advance

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