[gmx-users] NPT error

[‪Mohammad Roostaie‬ ‪]

Hi All,


 
I wanted to perform NPT equilibration, but I got this error:


 
Fatal error:The number of ranks you selected (14) contains a large prime factor 7. In most cases this will lead to bad performance. Choose a number with smaller prime factors or set the decomposition (option -dd) manually.For more information and tips for troubleshooting, please check the GROMACSwebsite at http://www.gromacs.org/Documentation/Errors—---------------------------------------------------—
Halting parallel program mdrun_mpi on rank 0 out of 14—------------------------------------------------------------------------MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.You may or may not see output from other processes, depending on
exactly when Open MPI kills them. 



I performed energy minimization and NVT successfully, and the final energy level was 30864982016.000000 kJ/mol

Can you please help me figure this out? If you need further information please let me know.


Regards,Mohammad