GROMACS 2024 with CP2K 9.1 BUILD

User discussions
1

GROMACS version: 2024
GROMACS modification: Yes/No

Hi, I follow all the necessary steps in building GROMACS with CP2K, no error arise in all of the steps, however whenever I try to use it, GROMACS can’t read the QM/MM parameters in my mdp file.

this is my cmake parameters:

cmake .. -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_MPI=on -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_CP2K=ON -DCP2K_DIR=~/github/cp2k/cp2k/lib/local/ssmp -DCMAKE_PREFIX_PATH="/home/carbon/github/cp2k/cp2k/tools/toolchain/install/fftw-3.3.10;/home/carbon/github/cp2k/cp2k/tools/toolchain/install/openblas-0.3.26"

This is the error, this arise when using either gmx or gmx_mpi command;

Command line:
  gmx grompp -f minim.mdp -c water_ions.gro -p topol.top -o energymin.tpr

Ignoring obsolete mdp entry 'ns_type'

WARNING 1 [file minim.mdp, line 30]:
  Unknown left-hand 'qmmm-active' in parameter file

WARNING 2 [file minim.mdp, line 30]:
  Unknown left-hand 'qmmm-qmgroup' in parameter file

WARNING 3 [file minim.mdp, line 30]:
  Unknown left-hand 'qmmm-qmmethod' in parameter file

WARNING 4 [file minim.mdp, line 30]:
  Unknown left-hand 'qmmm-qmcharge' in parameter file

WARNING 5 [file minim.mdp, line 30]:
  Unknown left-hand 'qmmm-qmmultiplicity' in parameter file

Program:     gmx grompp, version 2024
Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2751)

Fatal error:
Too many warnings (5).
If you are sure all warnings are harmless, use the -maxwarn option.

For more information and tips for troubleshooting, please check the GROMACS
website at https://manual.gromacs.org/current/user-guide/run-time-errors.html