[gmx-users] Failed make check

Gregory Man Kai Poon gpoon at gsu.edu
Sat May 2 19:02:14 CEST 2020

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:
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,

[----------] 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

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