Hello all, I was trying to install GROMACS 2020.2 and encountered a failed test at make check (#43, mdrun). I pasted what I think is the pertinent snippet below and the full output is in the link: https://www.dropbox.com/s/nfq6yojjdslhxur/make_check.log?dl=0 The cmake incovation was: cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DGMX_GPU=on I have been using GROMACS 2020 on the machine with various GTX GPUs without issues. For what it's worth, when I re-ran make check for that version, it passed. Many thanks for your help in advance, Gregory
[----------] 1 test from OriresTest [ RUN ] OriresTest.OriresCanRun NOTE 1 [file /home/e5-1650/Downloads/gromacs-2020.2/build/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun_input.mdp]: The Berendsen thermostat does not generate the correct kinetic energy distribution. You might want to consider using the V-rescale thermostat. Setting the LD random seed to -949742347 Generated 2145 of the 2145 non-bonded parameter combinations Generating 1-4 interactions: fudge = 0.5 Generated 2145 of the 2145 1-4 parameter combinations Excluding 3 bonded neighbours molecule type 'Protein_chain_A' Excluding 2 bonded neighbours molecule type 'SOL' Number of degrees of freedom in T-Coupling group System is 518.00 NOTE 2 [file /home/e5-1650/Downloads/gromacs-2020.2/build/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun_input.mdp]: You are using a plain Coulomb cut-off, which might produce artifacts. You might want to consider using PME electrostatics. There were 2 notes Reading file /home/e5-1650/Downloads/gromacs-2020.2/build/src/programs/mdrun/tests/Testing/Temporary/OriresTest_OriresCanRun.tpr, VERSION 2020 (single precision) Orientation restraints only supports a single rank. Choosing to use only a single thread-MPI rank. ------------------------------------------------------- Program: mdrun-test, version 2020 Source file: src/gromacs/listed_forces/orires.cpp (line 127) Fatal error: Found 10 copies of a molecule with orientation restrains while the current code only supports a single copy. If you want to ensemble average, run multiple copies of the system using the multi-sim feature of mdrun. For more information and tips for troubleshooting, please check the GROMACS website at http://www.gromacs.org/Documentation/Errors ------------------------------------------------------- -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
