On Thu, Mar 25, 2021 at 20:52 Satyen Dhamankar <[email protected]> wrote:
> Thank you so much for your response Christoph! > > when I do gmx -h on my cluster, I still see the following piece in my > output: > > GROMACS: gmx, version 2020.5 > > Executable: /home/satyend/.local/bin/gmx > > Data prefix: /home/satyend/.local > > Working dir: /home/satyend > > Command line: > gmx -h > > Does this mean that there is something wrong with my installation of > votca? Should I get a fresh copy of Gromacs which is less than 2020.5 (19.6 > perhaps)? > If you aren’t planning to use gromacs don’t worry about it, otherwise you will need an older version. Gromacs 2019.* is the last series that supports tabulated potentials. > I will get on with updating my gcc version and obtaining Eigen. > Alternatively try to use spack to install VOTCA. See https://www.votca.org/INSTALL.html#spack Christoph > > Again, I really appreciate you taking the time to answer my questions! > On Thursday, March 25, 2021 at 10:32:05 PM UTC-4 Christoph Junghans wrote: > >> On Thu, Mar 25, 2021 at 8:20 PM Satyen Dhamankar <[email protected]> >> wrote: >> > >> > Hello, >> > >> > I am new to coarse-graining and VOTCA, and I want to install VOTCA to >> run coarse-grained simulation in GROMACS. I use GROMACS 2020.5, and have it >> on my system. >> Gromacs 2020.5 won't work as it doesn't have support for tabulated >> interactions. You build VOTCA with BUILD_OWN_GROMACS=ON below, so it >> will download and build gromacs 2019.6 for you. >> > >> > I used the following script to get votca on to my system, built for >> GROMACS, obtained from https://www.votca.org/csg-tutorials/README.html >> > >> > prefix=~/votca >> > >> > version=master # or 'stable' or 'v1.4.1' >> > >> > git clone -b ${version} --recursive https://github.com/votca/votca.git >> > >> > cd votca >> > >> > mkdir build >> > >> > cd build >> > >> > cmake -DBUILD_OWN_GROMACS=ON .. >> > >> > make -j5 >> > >> > make install >> > >> > I collected the stderr and stdout after running this script and >> attached it to this file. >> Looking at your output, it seems eigen is missing. CMake warns about >> that a couple of times. Also you gcc might be a bit old. >> >> > >> > My question is, is the software package that I have downloaded meant >> for GROMACS simulations, and GROMACS simulations only? Would I need to >> download the non-GROMACS version if I were running simulation using LAMMPS? >> VOTCA will support all MD packages that are on the system. Only >> gromacs needs to be there at compile time, the others just need to be >> there at runtime. >> If you are planning to use LAMMPS you can also build VOTCA without >> gromacs support. >> >> > >> > Should I be concerned by the standard output/standard errors that have >> taken place? there seem to be plenty of things, and I honestly don't know >> how to process all of the information... >> Yes, see my comments above. >> >> Christoph >> >> > >> > Thank you for any advice you have! >> > >> > Satyen >> > >> > -- >> > Join us on Slack: https://join.slack.com/t/votca/signup >> > --- >> > You received this message because you are subscribed to the Google >> Groups "votca" group. >> > > To unsubscribe from this group and stop receiving emails from it, send >> an email to [email protected]. >> > To view this discussion on the web visit >> https://groups.google.com/d/msgid/votca/c7de45e4-68de-4f46-ad08-8da9a28377c6n%40googlegroups.com. >> >> >> >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de >> > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/92d7824b-6f71-4af5-8f6c-be194b832ddcn%40googlegroups.com > <https://groups.google.com/d/msgid/votca/92d7824b-6f71-4af5-8f6c-be194b832ddcn%40googlegroups.com?utm_medium=email&utm_source=footer> > . > -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e6sTU9Oo_2mh5ZjCT1-1BCA1Y_bRM_bBYvg3Wj5r-ih-w%40mail.gmail.com.
