Rerun tests with MSVC may expose existing bug - Redmine #2112
While testing https://gerrit.gromacs.org/#/c/5435/, only on MSVC 2015, dvdl_nonlin[efptCOUL] in sum_dhdl in force.cpp contains garbage on non-NS steps. Presumably that’s read of invalid memory. Happens for the nonanol test case used in FreeEnergyMdrun_WithinTolerances_IsReproducedByRerun with all three integrators tested (md, vv, sd).
tpr below created with 5.1.3 via
gmx grompp -p nonanol_vacuo.top -c nonanol_vacuo.gro -n nonanol_vacuo.ndx -o nonanol_vacuo -f FreeEnergyMdrun_WithinTolerances_IsReproducedByRerun_0_input.mdp -maxwarn 1
(suppressing the warning about not using md for the nearly decoupled
state; which isn’t relevant here because sd has the same issue). I
haven’t yet tested that I can reproduce the issue on Windows with this
.tpr
(from redmine: issue id 2112, created on 2017-02-02 by mark.j.abraham, closed on 2018-04-05)
- Relations:
- relates #1868 (closed)
- Changesets:
- Revision b70481d1 by Mark Abraham on 2018-08-21T07:59:25Z:
Re-implemented mdrun -rerun tests
Used the new infrastructure to let the rerun test check that the
energies and trajectories (including forces) produced by a rerun
actually match those produced by a normal mdrun. Such a test running
in parallel would have prevented #1868, and will help checking that
any changed or new integrator functionality does the job that it
should do.
Updated some infrastructure to not care whether it gets passed
a C or C++ string.
Removed small pieces of infrastructure originally intended for use by
this patch but which are no longer required.
Refs #1868, #2112
Change-Id: Ifcb211aba62ccb79ebaec21a3088c9e60a618c86
- Uploads:
- nonanol_vacuo.tpr 5.1.3 tpr
- possible-windows-bug.tgz grompp inputs