How to compile gromacs with cp2k for qm/mm simulation

User discussions
1

Hi i trying to install gromacs with double precision as it was written on installation guide that gromacs has double precision (i think for cpu but still not for gpu as i get error “CUDA acceleration is not available in double precision” in version 2025.3) so i was thinking how to install it on b200 system, i mean by that is how to compile gromacs with gpu and double precision on cpu in single line as then it will throw error that CUDA acceleration is not available in double precision with command

cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=CUDA -DGMX_MPI=on -DGMX_DOUBLE=ON ----further cp2k command----

so i how can i install or run gromacs with cpu on double precision and gpu on single and if anyhow possible then gpu also on double precision

2

Hi,

You will have to build GROMACS twice.

By default, the double-precision version will have _d suffix (e.g., gmx_d binary), so you can install it in the same directory as the single-precision GPU-enabled one.

Double precision and GPU are not supported in the same build, as you discovered. No way around that.