GROMACS 2025.3 + Plumed +GPU + MPI

User discussions
1

GROMACS version:2025.3
GROMACS modification: No

When I wanna install GROMACS 2025.3 + Plumed +GPU + MPI, I found some errors:

make[2]: *** [src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make:79: src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:5347: src/external/googletest/googlemock/CMakeFiles/gmock.dir/all] Error 2

It seems that the googletest can not be done? Why and how to solve these?

################## My cmake code:

cmake .. -DCMAKE_INSTALL_PREFIX=/public/home/202210191827/GROMACS/GMX202503 -DCMAKE_PREFIX_PATH=/public/home/202210191827/GROMACS/FFTW3310 -DCMAKE_PREFIX_PATH=/public/home/202210191827/GROMACS/LIBTORCH -DGMX_USE_PLUMED=ON -DGMX_NNPOT=TORCH -DGMX_MPI=ON -DGMX_GPU=CUDA -DCMAKE_CUDA_ARCHITECTURES=80 -DPython_EXECUTABLE=$(which python)

2

Hi,

The actual error message is somewhere higher up in the output. What you shared only says that something went wrong when building GoogleTest. It could be caused by almost anything, including, e.g., you running out of disk space.

Please share the full error message; preferably, the complete cmake log right from the start, since it also prints compiler versions and such.

Also: You are specifying CMAKE_PREFIX_PATH twice. That does not work (only the last flag will be used); you need to use semicolon-separated list (with single quotes around to keep the shell happy): -DCMAKE_PREFIX_PATH='/public/home/202210191827/GROMACS/FFTW3310;/public/home/202210191827/GROMACS/LIBTORCH'

3

Thank you very much!

The issues I post previously has been done, and the problem comes from the torch version and the version of some critical system setup.

Now I can install the software I want.

But there are some new issues that when I run GROMACS with Plumed, some core dumped informations show.

I am very sad now…

---- Replied Message ----

From | al42and via GROMACS forumsnotifications@bioexcel1.discoursemail.com |

  • | - |
    Date | 11/24/2025 11:18 |
    To | jhaodai@163.com |
    Cc | |
    Subject | [GROMACS forums] [User discussions] GROMACS 2025.3 + Plumed +GPU + MPI |

| al42and
November 24 |

  • | - |

Hi,

Junhao:

make[2]: *** [src/external/googletest/googlemock/CMakeFiles/gmock.dir/build.make:79: src/external/googletest/googlemock/CMakeFiles/gmock.dir/src/gmock-all.cc.o] Error 1
make[1]: *** [CMakeFiles/Makefile2:5347: src/external/googletest/googlemock/CMakeFiles/gmock.dir/all] Error 2

The actual error message is somewhere higher up in the output. What you shared only says that something went wrong when building GoogleTest. It could be caused by almost anything, including, e.g., you running out of disk space.

Please share the full error message; preferably, the complete cmake log right from the start, since it also prints compiler versions and such.

Also: You are specifying CMAKE_PREFIX_PATH twice. That does not work (only the last flag will be used); you need to use semicolon-separated list (with single quotes around to keep the shell happy): -DCMAKE_PREFIX_PATH='/public/home/202210191827/GROMACS/FFTW3310;/public/home/202210191827/GROMACS/LIBTORCH'