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)? I will get on with updating my gcc version and obtaining Eigen. 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.
