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I get this error when I run Gromacs on GPU: Where can the problem be?

Thanks

GROMACS:   gmx mdrun, version 2018
Executable:   /opt/Gromacs-5.1.4/bin/gmx
Data prefix:  /opt/Gromacs-5.1.4
Working dir:  /home/linux/Downloads/test
Command line:
  gmx mdrun -deffnm md -nb Agpu

Back Off! I just backed up md.log to ./#md.log.7

# NOTE: GPUs cannot be detected:

      CUDA driver version is insufficient for CUDA runtime version
      Can not use GPU acceleration, will fall back to CPU kernels.
      Reading file md.tpr, VERSION 2018.3 (single precision)

Multiple energy groups is not implemented for GPUs, falling back to the CPU. For better performance, run on the GPU without energy groups and then do gmx mdrun -rerun option on the trajectory with an energy group .tpr file.

Program:     gmx mdrun, version 2018
Source file: src/gromacs/taskassignment/decidegpuusage.cpp (line 292)
Function:    bool gmx::decideWhetherToUseGpusForNonbonded(gmx::TaskTarget, const std::vector<int>&, EmulateGpuNonbonded, bool, bool, bool)

Inconsistency in user input:

Nonbonded interactions on the GPU were required, but not supported for these
simulation settings. Change your settings, or do not require using GPUs.

For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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  • did you solve it ?
    – sam
    Nov 3, 2020 at 1:55

1 Answer 1

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here there are some idea: You can't use multiple energygrps in any .tpr file that will be run on a GPU. Previous versions ran but the energy group output was garbage. Separate groups should only be specified as analysis and done with mdrun -rerun on CPU.

https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2018-August/121644.html

In other words you need to remove energy groups from .mdb file. Than you may add them in rerun step to calculate the free energy for example.

1
  • how can i do that ?
    – sam
    Nov 3, 2020 at 1:57

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