QM/MM CP2K + GROMACS Running mdrun error

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GROMACS version: 2023.1
GROMACS modification: No

Dear GROMACS community

I have been trying to run QM/MM calculations using the CP2K interface in GROMACS.
I have compiled the codes in multiple occasions, using different configurations.

CP2K 2023.1:

  • using Eiger arch file,
  • using full toolchain installation (-install all),
  • using other variations: fftw=install --with-plumed=no --with-sirius=no --with-spfft=no --with-cosma=no --with-gsl=no --with-spglib=no --with-mpich
  • install-all --with-pexsi=no --with-quip=no

GROMACS 2023.1:

  • cmake … -DGMX_CP2K=ON -DCP2K_DIR=/location/cp2k-2023.1/lib/local/psmp/ -DGMX_MPI=on -DCMAKE_INSTALL_PREFIX=/location/gromacs -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON -DCMAKE_PREFIX_PATH=/opt/cray/pe/fftw/3.3.8.12/x86_rome/
  • cmake … -DGMX_CP2K=ON -DCP2K_DIR=/location/cp2k-2023.1/lib/local/psmp/ -DGMX_MPI=OFF -DCMAKE_INSTALL_PREFIX=/location/gromacs -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON -DCMAKE_PREFIX_PATH=/opt/cray/pe/fftw/3.3.8.12/x86_rome/
  • cmake … -DGMX_CP2K=ON -DCP2K_DIR=/location/cp2k-2023.1/lib/local/psmp/ -DGMX_MPI=on -DCMAKE_INSTALL_PREFIX=/location/gromacs -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 -DGMX_EXTERNAL_BLAS=ON -DGMX_EXTERNAL_LAPACK=ON
  • Adding this options: -DFFTWF_INCLUDE_DIR=/opt/cray/pe/fftw/3.3.8.12/x86_rome/include -DFFTWF_LIBRARY=/opt/cray/pe/fftw/3.3.8.12/x86_rome/lib
  • Or these ones: -DGMX_BLAS_USER=/location/cp2k-2023.1/tools/toolchain/install/gsl-2.7/lib/libgslcblas.a -DGMX_LAPACK_USER=/location/cp2k-2023.1/tools/toolchain/install/scalapack-2.2.1/lib/libscalapack.a

But at the moment when running some tests using mdrun, I only obtain this output. This one that I show is specifically for the qmmm_benchmark_suite https://github.com/bioexcel/qmmm_benchmark_suite/tree/master/MQAE/GMX_CP2K:

System I/O error: Could not open file 'mqae/_cp2k.inp' Reason: No such file or directory

Could you help me?

Thank you in advance

2

I am facing the same error in gromacs-cp2k. However, creating a folder " mqae" solves the issue