Hi,
I would like to setup a replica exchange MD simulation in gromacs using GPU. Where I am using below command then I got an error.
kidly help me in rectifying this
Command line:
gmx_mpi mdrun -deffnm remd -v -multidir md1 md2 md3 md4 md5 md6 md7 md8 md9 md10 md11 -replex 1000
-------------------------------------------------------
Program: gmx mdrun, version 2019.5
Source file: src/gromacs/mdrun/multisim.cpp (line 86)
Fatal error:
The number of ranks (1) is not a multiple of the number of simulations (11)
I am pretty sure you are missing the mpi command that launches 11 parallel simulations. This depends on your installation, try something like
mpirun -n 11 gmx_mpi mdrun ...
he error occurs because the number of MPI ranks (1) doesn't match the simulations (11). To fix it, specify the correct number of ranks:
bashCopygmx_mpi mdrun -deffnm remd -v -multidir md1 md2 md3 md4 md5 md6 md7 md8 md9 md10 md11 -replex 1000 -np 11
all of which can we easily done at mdsim360.com, a new platform that lets you run MD simulations entirely online without local installation.
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