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Bug #2789

mdrun gives error about input when GPU hardware does not support PME

Added by Berk Hess about 2 months ago. Updated 5 days ago.

Status:
Feedback wanted
Priority:
Normal
Assignee:
Category:
mdrun
Target version:
Affected version - extra info:
Affected version:
Difficulty:
uncategorized
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Description

There are separate checks for hardware and input support for PME on GPU, but the results are merged in a single boolean and the error message printed later always complains about the input, even when the input does support PME but the build or GPU does not.

Additionally, all error message of GPU support issues for non-bonded, bonded and PME are never used and printed, so it's difficult for the user to diagnose anything. My fix for #2779 at least prints the input issue for GPU PME to the log file.


Related issues

Related to GROMACS - Bug #2823: mdrun issues note about input not supporting a GPU with a non-GPU buildNew

History

#1 Updated by Mark Abraham 15 days ago

  • Status changed from New to Feedback wanted

Berk, can you clarify "and the error message printed later always complains about the input, even when the input does support PME but the build or GPU does not" please?

On a non-GPU build with a normal PME .tpr, I get

GROMACS:      gmx mdrun, version 2019.1-dev-20190102-75ad9eb22
Executable:   /home/marklocal/git/r2019/build-cmake-clang-debug/install/bin/gmx
Data prefix:  /home/marklocal/git/r2019/build-cmake-clang-debug/install
Working dir:  /tmp
Command line:
  gmx mdrun -nb gpu

Reading file topol.tpr, VERSION 2016-beta1-dev-20160524-3a9e67d (single precision)
Note: file tpx version 110, software tpx version 116

-------------------------------------------------------
Program:     gmx mdrun, version 2019.1-dev-20190102-75ad9eb22
Source file: src/gromacs/taskassignment/decidegpuusage.cpp (line 263)
Function:    bool gmx::decideWhetherToUseGpusForNonbonded(const gmx::TaskTarget, const std::vector<int> &, const EmulateGpuNonbonded, const bool, const bool, const bool, const bool)

Inconsistency in user input:
Nonbonded interactions on the GPU were requested with -nb gpu, but the GROMACS
binary has been built without GPU support. Either run without selecting GPU
options, or recompile GROMACS with GPU support enabled

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

I definitely agree that the user reporting can be improved in general.

#2 Updated by Berk Hess 15 days ago

  • Related to Bug #2823: mdrun issues note about input not supporting a GPU with a non-GPU build added

#3 Updated by Mark Abraham 15 days ago

Some relevant code was at https://gerrit.gromacs.org/#/c/8782/ but the overall patch was abandoned

#4 Updated by Berk Hess 15 days ago

I thought I had a different message, but what I can generate now is:

With opencl and nvidia and -pme gpu:
Feature not implemented:
The input simulation did not use PME in a way that is supported on the GPU.

Without GPU support and -pme gpu with(out) -nb gpu:
Feature not implemented:
The PME on the GPU is only supported when nonbonded interactions run on GPUs
also.

The code separate checks for build and input support. If the build has no (PME) GPU support, mdrun should note this and not mention the input.

#5 Updated by Mark Abraham 5 days ago

  • Assignee set to Mark Abraham
  • Target version set to 2019.1

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