Error in grompp gmx_mpi

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1

GROMACS version:
GROMACS modification: No
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Hi,

During “gmx_mpi mdrun -v -deffnm nvt” command, I am facing following error. Please suggest solution.

128 OpenMP threads were requested. Since the non-bonded force buffer reduction
is prohibitively slow with more than 64 threads, we do not allow this. Use 64
or less OpenMP threads.

Regards,
Ashish

2

Use -nt to specify fewer threads.

3

Thanks for your reply.

I tried as suggested. When I tried, got following error:

Error in user input:
Invalid command-line options
** In command-line option -nt**
** Too few (valid) values**

When I tried with some number, then got following error:

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

Please suggest.

Regards,
Ashish

4

Then set the number of processors with mpirun -np.

5

Thanks… It worked