GROMACS modification: No
Here post your question
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.
-nt to specify fewer threads.
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:
Setting the total number of threads is only supported with thread-MPI and
GROMACS was compiled without thread-MPI
Then set the number of processors with