[gmx-users] Gomacs 2019 build on sles12 and centos

Nelson Chris AWE Chris.Nelson at awe.co.uk
Mon Mar 11 10:54:03 CET 2019


Hi All,
I've built Gromacs 2019 on both a CentOS 7 and SLES12 machine.
Built using gcc at 7.2.0
Dependencies:
fftw at 3.3.8
openmpi at 3.1.3

When running "make check" on both machines, I'm getting the same timeout error for test 29 - see below for extract and attached for full test output
anyone got any ideas?

Thanks,
Chris.

===================================================================
29/40 Test #29: GmxPreprocessTests ...............***Timeout  30.15 sec
[==========] Running 26 tests from 4 test cases.
[----------] Global test environment set-up.
[----------] 4 tests from GenconfTest
[ RUN      ] GenconfTest.nbox_Works
[       OK ] GenconfTest.nbox_Works (186 ms)
[ RUN      ] GenconfTest.nbox_norenumber_Works
[       OK ] GenconfTest.nbox_norenumber_Works (92 ms)
[ RUN      ] GenconfTest.nbox_dist_Works
[       OK ] GenconfTest.nbox_dist_Works (372 ms)
[ RUN      ] GenconfTest.nbox_rot_Works
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
center of geometry: 1.733667, 1.477000, 0.905167
[       OK ] GenconfTest.nbox_rot_Works (471 ms)
[----------] 4 tests from GenconfTest (1121 ms total)

[----------] 5 tests from InsertMoleculesTest
[ RUN      ] InsertMoleculesTest.InsertsMoleculesIntoExistingConfiguration
Reading solute configuration
Reading molecule configuration
Initialising inter-atomic distances...

WARNING: Masses and atomic (Van der Waals) radii will be guessed
         based on residue and atom names, since they could not be
         definitively assigned from the information in your input
         files. These guessed numbers might deviate from the mass
         and radius of the atom type. Please check the output
         files if necessary.

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