[gmx-users] REMD-error

Bratin Kumar Das 177cy500.bratin at nitk.edu.in
Wed Sep 4 05:46:17 CEST 2019

Dear all,
            I am running one REMD simulation with 65 replicas. I am using
130 cores for the simulation. I am getting the following error.

Fatal error:
Your choice of number of MPI ranks and amount of resources results in using
OpenMP threads per rank, which is most likely inefficient. The optimum is
usually between 1 and 6 threads per rank. If you want to run with this
specify the -ntomp option. But we suggest to change the number of MPI ranks.

when I am using -ntomp option ...it is throwing another error

Fatal error:
Setting the number of thread-MPI ranks is only supported with thread-MPI and
GROMACS was compiled without thread-MPI

while GROMACS is compiled with threated-MPI...

plerase help me in this regard.

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