GROMACS version: 2023.2
GROMACS modification: No
I have been trying to build GROMACS with CP2K, I figured out how to install the CP2K package from github, used this cmake,
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_INSTALL_NBLIB_API=OFF -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 -DFFTWF_LIBRARY=/mnt/c/Users/jerem/Downloads/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib -DFFTWF_INCLUDE_DIR=/mnt/c/Users/jerem/Downloads/cp2k-2023.2/tools/toolchain/install/fftw-3.3.10/lib/libfftw3.a -DGMX_BLAS_USER=/mnt/c/Users/jerem/Downloads/cp2k-2023.2/tools/toolchain/install/openblas-0.3.23/lib/libopenblas.a -DGMX_LAPACK_USER=/mnt/c/Users/jerem/Downloads/cp2k-2023.2/tools/toolchain/install/scalapack-2.2.1/lib/libscalapack.a -DGMX_CP2K=ON -DCP2K_DIR=/mnt/c/Users/jerem/Downloads/cp2k-2023.2/lib/local/psmp -DGMX_MPI=ON
Had no errors running the make command. Besides failing test 47 ToolUnitTests make check was also okay, make install also completed without any erros. I sourced it, but when I run gmx_cp2k as shown in this tutorial QM/MM with GROMACS + CP2K: Practical: GROMACS + CP2K Part I it just tells me command not found. What did I do wrong? Also I’m using CP2K 2023.2 if that information is necessary. When I run gmx --version there is nothing in there that indicates the CP2K is installed.
Edit: Just confirmed it says CP2K is not linked to GROMACS.
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Program: gmx mdrun, version 2023.2
Source file: src/gromacs/applied_forces/qmmm/qmmmforceprovider_stub.cpp (line 71)
Function: gmx::QMMMForceProvider::QMMMForceProvider(const gmx::QMMMParameters&, const gmx::LocalAtomSet&, const gmx::LocalAtomSet&, PbcType, const gmx::MDLogger&)
Internal error (bug):
CP2K has not been linked into GROMACS, QMMM simulation is not possible.
Please, reconfigure GROMACS with -DGMX_CP2K=ON
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors
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Do I need to completely delete my previous build and start new? Help please.