[gmx-users] mdrun on single node with GPU

Myunggi Yi myunggi at pukyong.ac.kr
Wed Mar 28 05:27:00 CEST 2018

Dear users,

I am running simulation with gromacs 2018.1 version
on a computer with quad core and 1 gpu.

I used to use the following command to run simulations.

gmx mdrun -deffnm md

However, this time I've got the following message.

Program:     gmx mdrun, version 2018.1
Source file: src/gromacs/taskassignment/resourcedivision.cpp (line 224)

Fatal error:
When using GPUs, setting the number of OpenMP threads without specifying the
number of ranks can lead to conflicting demands. Please specify the number
thread-MPI ranks as well (option -ntmpi).

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors

Can anyone help?

Thank you for any help in advance.

Myunggi Yi

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