# Installation of gromacs-2021.1-qmmm **URL:** \ **Category:** QM/MM for Biomolecular Simulation\ **Created:** [May 15, 2021, 3:28pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924 "2021-05-15T15:28:37Z")\ **Posts on this page:** 20\ **Page:** 1
**Author:** ![Sudchem](https://avatars.discourse-cdn.com/v4/letter/s/ecccb3/32.png) [@Sudchem](https://ask.bioexcel.eu/u/Sudchem)\ **Post date:** [May 15, 2021, 3:28pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/1 "2021-05-15T15:28:37Z")
Hello everyone, I am Sudarshan Behera, a graduate student, trying to install gromacs-2021.1-qmmm ([Files · 2021.1-qmmm · Dmitry Morozov / CP2KInterface · GitLab](https://gitlab.com/aracsmd/gromacs/-/tree/2021.1-qmmm)) for quite a long time now. I could install it but whenever I run “grompp” module I get the following error (I provide proper path to the gromacs executable). **“Unknown left-hand ‘qmmm-active’ in parameter file”** Below are the steps I’ve followed to install it. Please have a look if there are any mistakes. (I) **CP2K installation:** (a) ./install\_cp2k\_toolchain.sh --enable-cuda=no --with-sirius=no --with-openblas=install (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 source /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/setup cd /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/ 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. ``` (II) **Gromacs Installation:** (a) downloaded gromacs from [Files · 2021.1-qmmm · Dmitry Morozov / CP2KInterface · GitLab](https://gitlab.com/aracsmd/gromacs/-/tree/2021.1-qmmm) (b) cd /pfs/home/bala/Sudarshan/softwares/gromacs/ mkdir build cd build (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/ (d) make -j 24 make install -j 24 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. I execute the following command /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 and get the following warnings, WARNING 1 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-active’ in parameter file WARNING 2 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmgroup’ in parameter file WARNING 3 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmmethod’ in parameter file WARNING 4 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmcharge’ in parameter file WARNING 5 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmmultiplicity’ in parameter file ``` which I think are because of incapabilities of the gmx_mpi_d executable to read QMMM specific CP2K parameters (keywords). ``` Please help me to find out if there are any mistakes while installing the packages or anywhere else. I am also pasting the content the cp2k arch file named “local.psmp” below for reference. **Content of /pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/arch/local.psmp:** CC = /pfs/softwares/admin/sw/target/cmpl/gcc/gcc-7.2.0/bin/gcc CXX = /pfs/softwares/admin/sw/target/cmpl/gcc/gcc-7.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D\_\_LIBXSMM -D\_\_parallel -D\_\_FFTW3 -D\_\_LIBINT -D\_\_LIBXC -D\_\_SCALAPACK -D\_\_COSMA -D\_\_ELPA -D\_\_SPGLIB -D\_\_LIBVORI # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I/pfs/softwares/admin/sw/target/prl/openmpi/openmpi-2.1.2\_gcc-7.2.0/include -pthread -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/include/elpa\_openmp-2020.05.001/modules’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/include/elpa\_openmp-2020.05.001/elpa’ -I/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/include -std=c99 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I/pfs/softwares/admin/sw/target/prl/openmpi/openmpi-2.1.2\_gcc-7.2.0/include -pthread -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/include’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/include/elpa\_openmp-2020.05.001/modules’ -I’/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/include/elpa\_openmp-2020.05.001/elpa’ -I/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,–enable-new-dtags -pthread -L/usr/lib64 -Wl,-rpath -Wl,/usr/lib64 -Wl,-rpath -Wl,/pfs/softwares/admin/sw/target/prl/openmpi/openmpi-2.1.2\_gcc-7.2.0/lib -Wl,–enable-new-dtags -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’ -Wl,-rpath=‘/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’ -Wl,-rpath=‘/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’ -Wl,-rpath=‘/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’ -Wl,-rpath=‘/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’ -Wl,-rpath=‘/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/tools/toolchain/install/cosma-2.2.0/lib’ -Wl,-rpath=‘/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/elpa-2020.05.001/lib’ -Wl,-rpath=‘/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’ -Wl,-rpath=‘/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/libvori-201229/lib’ -Wl,-rpath=‘/pfs/home/bala/Sudarshan/softwares/cp2k/cp2k-8.1/tools/toolchain/install/libvori-201229/lib’ LIBS = -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++ # FYPPFLAGS = -n --line-marker-format=gfortran5 Waiting for a reply. Thank you. – Sudarshan Behera Graduate Student Molecular Simulation Laboratory JNCASR, Bengaluru, India-560064 ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [May 15, 2021, 3:45pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/2 "2021-05-15T15:45:07Z")
Could you please also copy the whole output of the grompp? Could you also try to use grompp with the following `gmx_mpi_d`: `/pfs/home/bala/Sudarshan/softwares/gromacs/build/bin/gmx_mpi_d` ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [May 15, 2021, 4:09pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/3 "2021-05-15T16:09:35Z")
Just in case it is very bad idea to have build, source and installation directories in one place, i.e. `/pfs/home/bala/Sudarshan/softwares/gromacs/` Usually it is good to keep them all in separate places, for example: installation directory is the same: `/pfs/home/bala/Sudarshan/softwares/gromacs/` source directory: `/pfs/home/bala/Sudarshan/source/gromacs/` and build directory: `/pfs/home/bala/Sudarshan/build/gromacs/` ---
**Author:** ![Sudchem](https://avatars.discourse-cdn.com/v4/letter/s/ecccb3/32.png) [@Sudchem](https://ask.bioexcel.eu/u/Sudchem)\ **Post date:** [May 16, 2021, 12:04am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/4 "2021-05-16T00:04:01Z")
Dear Dr. Dmitry, Thank you for your reply. As you suggested, I kept the build, source and installation directories in separate places while installation gromacs-2021.1-qmmm again. But I got the same error. I am pasting here the entire output of “grompp”: 🙂 GROMACS - gmx grompp, 2021-dev-20200909-bc85c60-unknown (double precision) (-: ``` GROMACS is written by: Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd ``` Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out [http://www.gromacs.org](http://www.gromacs.org) for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx grompp, version 2021-dev-20200909-bc85c60-unknown (double precision) Executable: /pfs/home/bala/Sudarshan/build/gromacs/bin/gmx\_mpi\_d Data prefix: /pfs/home/bala/Sudarshan/source/gromacs (source tree) Working dir: /pfs/home/bala/Sudarshan/Projects/LipA\_Mutant/WT/Qm-MM/EM\_mallige\_test Command line: gmx\_mpi\_d grompp -f em-qmmm2.mdp -c ../EM/em.gro -p ../topol.top -n ../QM.ndx -o em-qmmm2.tpr WARNING 1 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-active’ in parameter file WARNING 2 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmgroup’ in parameter file WARNING 3 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmmethod’ in parameter file WARNING 4 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmcharge’ in parameter file WARNING 5 [file em-qmmm2.mdp, line 27]: Unknown left-hand ‘qmmm-qmmultiplicity’ in parameter file NOTE 1 [file em-qmmm2.mdp]: You have set rlist larger than the interaction cut-off, but you also have verlet-buffer-tolerance \> 0. Will set rlist using verlet-buffer-tolerance. Setting the LD random seed to -15550786 Generated 2211 of the 2211 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 2211 of the 2211 1-4 parameter combinations Excluding 3 bonded neighbours molecule type ‘Protein\_chain\_A’ Excluding 2 bonded neighbours molecule type ‘SOL’ Excluding 2 bonded neighbours molecule type ‘SOL’ Excluding 1 bonded neighbours molecule type ‘CL’ Number of degrees of freedom in T-Coupling group rest is 67626.00 Calculating fourier grid dimensions for X Y Z Using a fourier grid of 60x60x60, spacing 0.115 0.115 0.115 Estimate for the relative computational load of the PME mesh part: 0.20 This run will generate roughly 751 Mb of data There was 1 note There were 5 warnings * * * Program: gmx grompp, version 2021-dev-20200909-bc85c60-unknown Source file: src/gromacs/gmxpreprocess/grompp.cpp (line 2382) 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 [Common Errors — GROMACS webpage https://www.gromacs.org documentation](http://www.gromacs.org/Documentation/Errors) * * * MPI\_ABORT was invoked on rank 0 in communicator MPI\_COMM\_WORLD with errorcode 1. ## NOTE: invoking MPI\_ABORT causes Open MPI to kill all MPI processes. You may or may not see output from other processes, depending on exactly when Open MPI kills them. When I use “/pfs/home/bala/Sudarshan/softwares/gromacs/bin/gmx\_mpi\_d”, I get the same error. ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [May 16, 2021, 7:59am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/5 "2021-05-16T07:59:17Z")
I see the problem. You are compiling branch `master` instead of `2021.1-qmmm` Did you used git to download source? If so then you forgot to switch branch to 2021.1-qmmm, from the INSTALL-dev: > `If you want to clone whole repository, remember to checkout branch 2021.1-qmmm` this could be done with: `git checkout origin/2021.1-qmmm` Here is direct link to the branch if you want to download just `2021.1-qmmm`: [https://gitlab.com/aracsmd/gromacs/-/archive/2021.1-qmmm/gromacs-2021.1-qmmm.tar.gz](https://gitlab.com/aracsmd/gromacs/-/archive/2021.1-qmmm/gromacs-2021.1-qmmm.tar.gz) ---
**Author:** ![Sudchem](https://avatars.discourse-cdn.com/v4/letter/s/ecccb3/32.png) [@Sudchem](https://ask.bioexcel.eu/u/Sudchem)\ **Post date:** [May 18, 2021, 1:45am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/6 "2021-05-18T01:45:17Z")
> [@Sudchem](#): > > Dear Dr. Dmitry, Thank you for recongnizing the problem. I downloaded the gromacs-2021.1-qmm from the link you provided and installed. It is working fine now. Thank you once again for helping me resolving the issue. ---
**Author:** ![diullio](https://avatars.discourse-cdn.com/v4/letter/d/4bbf92/32.png) [@diullio](https://ask.bioexcel.eu/u/diullio)\ **Post date:** [October 6, 2021, 1:11am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/7 "2021-10-06T01:11:01Z")
Goodnight. My name is Diullio and I am a doctoral student at the Federal University of Goias, Brazil. I installed the same way, but using openmpi 4.0. When I try to run the tutorial, I get an error in the mdrun part. See below ds@pop-os:~/tutorial/stilbene\_vacuum$ gmx mdrun -npme 0 -s stilbene.tpr Invalid MIT-MAGIC-COOKIE-1 key 🙂 GROMACS - gmx mdrun, 2021.2-dev-UNCHECKED (double precision) (-: ``` GROMACS is written by: Andrey Alekseenko Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd Aldert van Buuren Rudi van Drunen Anton Feenstra Gilles Gouaillardet Alan Gray Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen Christian Wennberg Maarten Wolf Artem Zhmurov and the project leaders: Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel ``` Copyright (c) 1991-2000, University of Groningen, The Netherlands. Copyright (c) 2001-2019, The GROMACS development team at Uppsala University, Stockholm University and the Royal Institute of Technology, Sweden. check out [http://www.gromacs.org](http://www.gromacs.org) for more information. GROMACS is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation; either version 2.1 of the License, or (at your option) any later version. GROMACS: gmx mdrun, version 2021.2-dev-UNCHECKED (double precision) Executable: /home/ds/gromacs/bin/./gmx\_mpi\_d Data prefix: /home/ds/gromacs Working dir: /home/ds/tutorial/stilbene\_vacuum Command line: gmx\_mpi\_d mdrun -npme 0 -s stilbene.tpr Back Off! I just backed up md.log to ./#md.log.1# Reading file stilbene.tpr, VERSION 2021.2-dev-UNCHECKED (double precision) Using 1 MPI process Using 4 OpenMP threads Back Off! I just backed up pullx.xvg to ./#pullx.xvg.1# Back Off! I just backed up pullf.xvg to ./#pullf.xvg.1# Back Off! I just backed up traj\_comp.xtc to ./#traj\_comp.xtc.1# Back Off! I just backed up traj.trr to ./#traj.trr.1# Back Off! I just backed up ener.edr to ./#ener.edr.1# starting mdrun ‘Protein’ 10000 steps, 10.0 ps. [pop-os:429753] \*\*\* An error occurred in MPI\_Comm\_rank [pop-os:429753] \*\*\* reported by process [1792212993,0] [pop-os:429753] \*\*\* on communicator MPI\_COMM\_WORLD [pop-os:429753] \*\*\* MPI\_ERR\_COMM: invalid communicator [pop-os:429753] \*\*\* MPI\_ERRORS\_ARE\_FATAL (processes in this communicator will now abort, [pop-os:429753] \*\*\* and potentially your MPI job) ---
**Author:** ![aproeme](https://avatars.discourse-cdn.com/v4/letter/a/8baadc/32.png) [@aproeme](https://ask.bioexcel.eu/u/aproeme)\ **Post date:** [October 8, 2021, 9:19am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/8 "2021-10-08T09:19:05Z")
Hello Diullio, It looks like you are using the 2021.2-dev version of GROMACS, so you probably just need to do the same thing advised by dmorozov above to make sure you are using the 2021.1-qmmm version. Perhaps you could try this? ---
**Author:** ![diullio](https://avatars.discourse-cdn.com/v4/letter/d/4bbf92/32.png) [@diullio](https://ask.bioexcel.eu/u/diullio)\ **Post date:** [October 10, 2021, 6:14pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/9 "2021-10-10T18:14:13Z")
I tried to install the file that dmorozov posted above. Then I tried the same way with the 2021.2-qmmm version available in his Git, but using the new flags with -DCP2K=ON and passing the libraries. Both ways gave the same mistake. When I test the cp2k alone using the mpi it works normal, but when I run the qmmm in the gromacs it gives this error. ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [October 11, 2021, 9:14am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/10 "2021-10-11T09:14:36Z")
Hi, 1. could you copy here a full cmake configuration command? 2. You are running now with MPI but using 1 MPI process, try to run with 2 MPI processes and 2 OpenMP threads for each. 3. Is problem persist if you compile the 2022 beta version? [https://manual.gromacs.org/documentation/2022-beta1/index.html](https://manual.gromacs.org/documentation/2022-beta1/index.html) (for 2022 beta Check installation and run instructions, as they have changed) ---
**Author:** ![diullio](https://avatars.discourse-cdn.com/v4/letter/d/4bbf92/32.png) [@diullio](https://ask.bioexcel.eu/u/diullio)\ **Post date:** [October 12, 2021, 7:00pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/11 "2021-10-12T19:00:41Z")
Hi, Thanks for the answer. Using 2 MPI Process and 2 OpenMP threads worked. I installed version 2021.2-qmmm. Here’s the cmake below: sudo /usr/local/cp2k-8.1/tools/toolchain/install/cmake-3.18.5/bin/./cmake … -DBUILD\_SHARED\_LIBS=OFF -DGMXAPI=OFF -DGMX\_INSTALL\_NBLIB\_API=OFF -DGMX\_DOUBLE=ON -DGMX\_MPI=ON -DGMX\_CP2K=ON -DFFTW\_LIBRARY=’/usr/local/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib/libfftw3.so’ -DFFTW\_INCLUDE\_DIR=’/usr/local/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/include’ -DCP2K\_DIR="/usr/local/cp2k-8.1/lib/local/psmp" -DCP2K\_LIBS="-Wl,–enable-new-dtags -pthread -fopenmp -L/usr/lib/x86\_64-linux-gnu/openmpi/lib -L’/usr/local/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/scalapack-2.1.0/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib’ -L’/usr/local/cp2k-8.1/tools/toolchain/install/libvori-201229/lib’ -L/home/ds/cp2k-8.1/lib/local/psmp/exts/dbcsr -ldbcsr -lsymspg -lelpa\_openmp -lcosma\_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3\_mpi -lfftw3 -lfftw3\_omp -lmpi\_cxx -lmpi -lopenblas -lvori -lstdc++" ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [October 13, 2021, 7:49am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/12 "2021-10-13T07:49:45Z")
Then probably something is wrong with your OpenMPI, that prevents use of 1 MPI process. I could suggest you for single-node usage to compile interface without MPI for that you need to: 1. build “ssmp” version of CP2K (and libcp2k) 2. Use -DGMX\_MPI=OFF in GROMACS CMake command Also, I don’t see in you command that Gromacs instructed to use OpenBLAS form /usr/local/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib which is used by CP2K. Use the following flags: -DGMX\_EXTERNAL\_BLAS=ON -DGMX\_EXTERNAL\_LAPACK=ON -DCMAKE\_PREFIX\_PATH=/usr/local/cp2k-8.1/tools/toolchain/install/openblas-0.3.10 P.S. Try also our current beta version which I linked above, as it has some differences with respect to 2021.2 version. Final release will be based on it and not on 2021.2. ---
**Author:** ![ktasneem](https://avatars.discourse-cdn.com/v4/letter/k/e47774/32.png) [@ktasneem](https://ask.bioexcel.eu/u/ktasneem)\ **Post date:** [October 16, 2021, 8:45pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/13 "2021-10-16T20:45:34Z")
I am trying to install gromacs-2021.1-qmmm. I have installed cp2k using following commands Cp2k installation ./install\_cp2k\_toolchain.sh --enable-cuda=no --with-sirius=no --with-openblas=install --with-openmpi=install` cp /home/faizan/Desktop/qmmm /cp2k-8.1/tools/toolchain/install/arch/\* /home/faizan/Desktop/qmmm/cp2k/cp2k-8.1/arch source /home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/setup make -j 8 ARCH=local VERSION=“psmp” libcp2k Gromacs installation /home/faizan/Desktop/qmmm/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\_MPI=ON -DGMX\_FFT\_LIBRARY=fftw3 -DCMAKE\_CXX\_FLAGS="-I/home/faizan/Desktop/qmmm/cp2k-8.1/src/start" -DCMAKE\_CXX\_STANDARD\_LIBRARIES=" -Wl,–enable-new-dtags -pthread -L/usr/lib/x86\_64-linux-gnu/openmpi/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/scalapack-2.1.0/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/tools/toolchain/install/libvori-201229/lib -L/home/faizan/Desktop/qmmm/cp2k-8.1/lib/local/psmp/exts/dbcsr -L/home/faizan/Desktop/qmmm/cp2k-8.1/lib/local/psmp -lcp2k -ldbcsr -lsymspg -lelpa\_openmp -lcosma\_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3\_mpi -lfftw3 -lfftw3\_omp -lmpi\_cxx -lmpi -lopenblas -lvori -lstdc++ -lgfortran" -DCMAKE\_INSTALL\_PREFIX=/home/faizan/Desktop/gromacs-2021.1-qmmm/ In make command after 100% scan, the error output is given in the attached file. The errors refer to “undefined reference to” followed by name of different packages. Refer to the attachment for more details. Any suggestions to solve this out would be of great help. [Error\_after\_make.txt](https://ask.bioexcel.eu/uploads/short-url/nW9kQexJhrSsuvYxGyQlRbMPhwV.txt) (500.5 KB) ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [October 18, 2021, 8:01am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/14 "2021-10-18T08:01:10Z")
Hi, in that particular case the problem is that you need to change `-lmpi_cxx -lmpi` to `-lmpi_cxx -lmpi -lmpi_mpifh` (basically add `-lmpi_mpifh`). But the thing is that 2021 versions of Interface will not be supported (they are unofficial). I strongly suggest you to install official GROMACS 2022 beta version, which you can find here: [Downloads — GROMACS 2022-beta1 documentation](https://manual.gromacs.org/documentation/2022-beta1/download.html) Installation instructions with CP2K Interface you can find here: [Installation guide — GROMACS 2022-beta1 documentation](https://manual.gromacs.org/documentation/2022-beta1/install-guide/index.html#building-with-cp2k-qm-mm-support) Also note that some things, like mdp options and external input support, has changed please read documentation: [Hybrid Quantum-Classical simulations (QM/MM) with CP2K interface — GROMACS 2022-beta1 documentation](https://manual.gromacs.org/documentation/2022-beta1/reference-manual/special/qmmm.html) ---
**Author:** ![ktasneem](https://avatars.discourse-cdn.com/v4/letter/k/e47774/32.png) [@ktasneem](https://ask.bioexcel.eu/u/ktasneem)\ **Post date:** [October 21, 2021, 5:05am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/15 "2021-10-21T05:05:27Z")
Hi, Thank you for the response. The “-lmpi\_mpifh” works. ---
**Author:** ![ktasneem](https://avatars.discourse-cdn.com/v4/letter/k/e47774/32.png) [@ktasneem](https://ask.bioexcel.eu/u/ktasneem)\ **Post date:** [November 3, 2021, 10:42am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/16 "2021-11-03T10:42:52Z")
Hi Morozov I am trying to install gromacs-2021.1-qmmm on another machine. I am giving here the commands for installation. **Installation Of Cp2k-8.1 Version:** ./install\_cp2k\_toolchain.sh --enable-cuda=no --with-sirius=no --with-openblas=install --with-openmpi=install cp /home/pc/qmmm/cp2k-8.1/tools/toolchain/install/arch/\* to the cp2k/arch/ directory source /home/pc/qmmm/cp2k-8.1/tools/toolchain/install/setup cd cp2k/ make -j 8 ARCH=local VERSION=“psmp” libcp2k **Installation Gromacs** cd gromacs-2021.1-qmmm/build sudo /home/pc/qmmm/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\_MPI=ON -DGMX\_FFT\_LIBRARY=fftw3 -DCMAKE\_CXX\_FLAGS="-I/home/pc/qmmm/cp2k-8.1/src/start" -DCMAKE\_CXX\_STANDARD\_LIBRARIES=" -Wl,–enable-new-dtags -pthread -L/usr/lib/x86\_64-linux-gnu/openmpi/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/openblas-0.3.10/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/fftw-3.3.8/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/libxc-4.3.4/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/libxsmm-1.16.1/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/scalapack-2.1.0/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/cosma-2.2.0/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/elpa-2020.05.001/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/spglib-1.16.0/lib -L/home/pc/qmmm/cp2k-8.1/tools/toolchain/install/libvori-201229/lib -L/home/pc/qmmm/cp2k-8.1/lib/local/psmp/exts/dbcsr -L/home/pc/qmmm/cp2k-8.1/lib/local/psmp -lcp2k -ldbcsr -lsymspg -lelpa\_openmp -lcosma\_pxgemm -lcosma -lgrid2grid -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3\_mpi -lfftw3 -lfftw3\_omp -lmpi\_cxx -lmpi -lmpi\_mpifh -lopenblas -lvori -lstdc++ -lgfortran" -DCMAKE\_INSTALL\_PREFIX=/home/pc/gromacs-2021.1-qmmm/ -DGMX\_GPU=OFF sudo make -j 8 **make ends up with the error.** [98%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_insolidangle.cpp.o [98%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_keywords.cpp.o [98%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_merge.cpp.o [98%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_permute.cpp.o [98%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_position.cpp.o [100%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_same.cpp.o [100%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/sm\_simple.cpp.o [100%] Building CXX object src/gromacs/CMakeFiles/libgromacs.dir/selection/symrec.cpp.o [100%] Linking CXX static library …/…/lib/libgromacs\_mpi\_d.a [100%] Built target libgromacs Scanning dependencies of target gmx [100%] Linking CXX executable …/…/bin/gmx\_mpi\_d /home/pc/qmmm/cp2k-8.1/lib/local/psmp/libcp2k.a(libint\_wrapper.o): In function `__libint_wrapper_MOD_cp_libint_get_derivs': /home/pc/qmmm/cp2k-8.1/src/libint_wrapper.F:450: undefined reference to `libint2\_build\_eri1’ /home/pc/qmmm/cp2k-8.1/lib/local/psmp/libcp2k.a(libint\_wrapper.o): In function `__libint_wrapper_MOD_cp_libint_cleanup_eri1': /home/pc/qmmm/cp2k-8.1/src/libint_wrapper.F:567: undefined reference to `libint2\_cleanup\_eri1’ /home/pc/qmmm/cp2k-8.1/lib/local/psmp/libcp2k.a(libint\_wrapper.o): In function `__libint_wrapper_MOD_cp_libint_init_eri1': /home/pc/qmmm/cp2k-8.1/src/libint_wrapper.F:522: undefined reference to `libint2\_init\_eri1’ collect2: error: ld returned 1 exit status src/programs/CMakeFiles/gmx.dir/build.make:102: recipe for target ‘bin/gmx\_mpi\_d’ failed make[2]: \*\*\* [bin/gmx\_mpi\_d] Error 1 CMakeFiles/Makefile2:6251: recipe for target ‘src/programs/CMakeFiles/gmx.dir/all’ failed make[1]: \*\*\* [src/programs/CMakeFiles/gmx.dir/all] Error 2 Makefile:181: recipe for target ‘all’ failed make: \*\*\* [all] Error 2 I have checked libint2 in the system, it is already installed. libint2 is also present in the cp2k installation location. Kindly look into the issue. Thank you for your time in advance. Tasneem ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [November 3, 2021, 2:16pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/17 "2021-11-03T14:16:24Z")
Try to build CP2kk itself with `make -j 8 ARCH=local VERSION=“psmp”` Could you also attach local.psmp file which is used for building libcp2k? ---
**Author:** ![havva](https://avatars.discourse-cdn.com/v4/letter/h/48db29/32.png) [@havva](https://ask.bioexcel.eu/u/havva)\ **Post date:** [May 15, 2022, 6:30am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/18 "2022-05-15T06:30:18Z")
hello I am trying to install cp2k-9.1 with gromacs, after cp2k installation when I want to make the libcp2k file I get the following error: Discovering programs … make -C /home/ghasemi/software/cp2k-9.1/exts/dbcsr -f /home/ghasemi/software/cp2k-9.1/exts/build\_dbcsr/Makefile ARCHFILE=/home/ghasemi/software/cp2k-9.1/arch/local.psmp LIBDIR=/home/ghasemi/software/cp2k-9.1/lib/local/psmp/exts/dbcsr OBJDIR=/home/ghasemi/software/cp2k-9.1/obj/local/psmp/exts/dbcsr USE\_ACCEL="" ACC="" ACCFLAGS="" Writing pkg-config /home/ghasemi/software/cp2k-9.1/lib/local/psmp/pkgconfig/libcp2k.pc Removing stale archives for psmp … /bin/sh: 1: Syntax error: “(” unexpected make[2]: \*\*\* [/home/ghasemi/software/cp2k-9.1/Makefile:200: pkgconfig] Error 2 make[2]: \*\*\* Waiting for unfinished jobs… Removing stale archives … Resolving dependencies … Resolving dependencies for psmp … make[1]: \*\*\* [/home/ghasemi/software/cp2k-9.1/Makefile:140: psmp] Error 2 make: \*\*\* [Makefile:135: libcp2k] Error 2 It would be greatly appreciated if someone could help me to fix it. best regards ---
**Author:** ![dmorozov](https://avatars.discourse-cdn.com/v4/letter/d/dec6dc/32.png) [@dmorozov](https://ask.bioexcel.eu/u/dmorozov)\ **Post date:** [May 15, 2022, 11:05am UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/19 "2022-05-15T11:05:33Z")
Have no idea what happened, you should ask on the CP2K forum. Is this you message? [https://groups.google.com/g/cp2k/c/cuAG\_GXcv8M](https://groups.google.com/g/cp2k/c/cuAG_GXcv8M) ---
**Author:** ![havva](https://avatars.discourse-cdn.com/v4/letter/h/48db29/32.png) [@havva](https://ask.bioexcel.eu/u/havva)\ **Post date:** [May 15, 2022, 1:18pm UTC](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924/20 "2022-05-15T13:18:55Z")
yes, that is my question, thank you [Next page](https://ask.bioexcel.eu/t/installation-of-gromacs-2021-1-qmmm/2924.md?page=2)