[gmx-users] REMD-error

[Bratin Kumar Das]

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
16
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
setup,
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.