Hi all,
I had installed Gromacs 5.0.4 on a Centos6 system a few years ago, and
it was fine. We recently migrated our systems to Centos7, where Gromacs
2018 was installed, also without problems. A user requested the old
Gromacs 5.0.4 on the Centos7 system to complete a project.
I worked through the identical install process, but of course with a
newer compiler. The build of Gromacs went fine, but when I got to 'make
check', one of the tests gave an error.
----------------
-> 13 - SelectionUnitTests (Failed)
[ RUN ] SelectionCollectionDataTest.HandlesCharge
/usr/local/src/gromacs/gromacs-5.0.4/src/testutils/refdata.cpp:868: Failure
Value of: strValue
Actual: "6"
Expected: refStrValue
Which is: "5"
Google Test trace:
/usr/local/src/gromacs/gromacs-5.0.4/src/testutils/refdata.cpp:861: Checking
'/Compiled/Selection1/Atoms/Length'
/usr/local/src/gromacs/gromacs-5.0.4/src/gromacs/selection/tests/selectioncollection.cpp:312:
Checking selection "charge < 0.5"
/usr/local/src/gromacs/gromacs-5.0.4/src/testutils/refdata.cpp:575: Failure
Failed
Reference data item not found
Google Test trace:
/usr/local/src/gromacs/gromacs-5.0.4/src/testutils/refdata.cpp:861: Checking
'/Compiled/Selection1/Atoms/[5]'
/usr/local/src/gromacs/gromacs-5.0.4/src/gromacs/selection/tests/selectioncollection.cpp:312:
Checking selection "charge < 0.5"
[ FAILED ] SelectionCollectionDataTest.HandlesCharge (1 ms)
----------------
The build completed ok, and the user reports that all their tests ran
fine. Here are the differences between the compiles:
Centos6: Intel compiler 2015.1.133, OpenMPI 1.8.4, instruction set AVX256
Centos7: Intel compiler 2017.4.196, OpenMPI 2.1.2, instruction set SSE4.1
The cmake versions were also different, but that seems minor.
Does anyone have any thoughts about the error above? Should I try
rebuilding with GCC? Is the Gromacs that I built safe to use :-)?
All suggestions much appreciated,
Susan
--
Susan Chacko, Ph.D.
HPC @ NIH Staff
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