Unknown left-hand ‘qmmm-qmgroup’ in parameter file
Unknown left-hand ‘qmmm-active’ in parameter file pfs/home/bala/Sudarshan/softwares/gromacs/bin/gmx_mpi_d grompp -f em-qmmm2.mdp -c …/EM/em.gro -p …/topol.top -n …/QM.ndx -o em-qmmm2.tpr Then I find a “gmx_mpi_d” executable in the /pfs/home/bala/Sudarshan/softwares/gromacs/bin/ directory which I guessed would have QMMM capabilities. (c) /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/cmake-3.18.5/bin/cmake … -DGMX_INSTALL_NBLIB_API=OFF -DBUILD_SHARED_LIBS=OFF -DGMXAPI=OFF -DGMX_DOUBLE=ON -DGMX_FFT_LIBRARY=fftw3 -DCMAKE_CXX_FLAGS="-I/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/src/start" -DGMX_BLAS_USER="/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib/libopenblas.a" -DGMX_LAPACK_USER="/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib/libopenblas.a" -DCMAKE_CXX_STANDARD_LIBRARIES=" -Wl,–allow-multiple-definition -pthread -L/pfs/softwares/admin/sw/target/prl/openmpi/openmpi-2.1.2_gcc-7.2.0/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/scalapack-2.1.0/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/lib/local/psmp/exts/dbcsr -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/lib/local/psmp -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/lib -L/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libvori-201229/lib -lcp2k -ldbcsr -lsymspg -lelpa_openmp -lcosma_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lvori -lstdc++ -lstdc++ -lgfortran" -DGMX_MPI=on -DCMAKE_INSTALL_PREFIX=/pfs/home/bala/Sudarshan/softwares/gromacs/ (b) cd /pfs/home/bala/Sudarshan/softwares/gromacs/ Make -j 24 ARCH=local VERSION=“psmp” libcp2k After this I get a "libcp2k.a" file in the /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/lib/local/psmp/ directory. Source /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/setupĬd /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/ (b) cp /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/arch/* /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/arch
install_cp2k_toolchain.sh -enable-cuda=no -with-sirius=no -with-openblas=install Please have a look if there are any mistakes.
MAGIC DESKTOP 9.1 LIFETIME LICENSE INSTALL
"Unknown left-hand ‘qmmm-active’ in parameter file"īelow are the steps I’ve followed to install it. I could install it but whenever I run “grompp” module I get the following error (I provide proper path to the gromacs executable). I am Sudarshan Behera, a graduate student, trying to install gromacs-2021.1-qmmm ( Files
0 kommentar(er)
