GROMACS version: 2025.4
GROMACS modification: Yes
Here post your question
Hi,
I am trying to install Gromacs 2025.4 + PLUMED 2.10 on server with H100 GPUS.
nvcc version: 12.3
cmake version: 4.3.4
nvidia driver: 590.44
Installation:
tar xvzf gromacs-2025.4.tar.gz
cd gromacs-2025.4
../../plumed_210/executables/bin/plumed patch -p (selected gromacs-2025.0 here)
mkdir build; cd build
cmake .. -DGMX_GPU=CUDA -DGMX_BUILD_OWN_FFTW=ON -DCMAKE_INSTALL_PREFIX=/path/to/installation -DREGRESSIONTEST_DOWNLOAD=OFF -DGMX_MPI=OFF -DREGRESSIONTEST_PATH=/mnt/ssd1/kulkarnim/software/gmx2025_4_plm_210/regtest/regressiontests-2025.4
Error:
83%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/disre.cpp.o
/mnt/ssd1/kulkarnim/software/gmx2025_4_plm_210/gromacs-2025.4/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp: In member function ‘virtual void gmx::PlumedForceProvider::calculateForces(const gmx::ForceProviderInput&, gmx::ForceProviderOutput*)’:
/mnt/ssd1/kulkarnim/software/gmx2025_4_plm_210/gromacs-2025.4/src/gromacs/applied_forces/plumed/plumedforceprovider.cpp:200:9: error: ‘cmd’ was not declared in this scope
200 | cmd("getBias",&bias);
| ^~~
[ 83%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces_gpu_impl.cpp.o
[ 83%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/listed_forces/listed_forces.cpp.o
At global scope:
cc1plus: note: unrecognized command-line option ‘-Wno-cast-function-type-strict’ may have been intended to silence earlier diagnostics
make[2]: *** [src/gromacs/CMakeFiles/libgromacs.dir/build.make:9712: src/gromacs/CMakeFiles/libgromacs.dir/applied_forces/plumed/plumedforceprovider.cpp.o] Error 1
make[2]: *** Waiting for unfinished jobs....
I am not sure which part is causing error.
Looking forward to suggestions,
Thanks,
Mandar