arrayref doesn't always work on BlueGene/Q xlc
Some recently merged commit is leading to mdrun trying to checkpoint too often. The obvious suspect would be my 4ed549c5e7d, but I can't see the problem yet.
Add unit tests for ArrayRef
This fixes mdrun signalling on BG/Q. The templated constructor for
ArrayRef does not work with xlc 12 on BG/Q with array fields of
structs unless the base type has size equal to char. Presumably this
is another example of the way that attributes of struct fields just
get thrown away by compilers.
Changed name of local variable to sig, just in case "signal" clashes
with a preprocessor symbol somewhere...
Some changes to the arrayref.h implementation to make it easier to
write the tests as type-parameterized, by making the factory functions
also appear as members of the corresponding classes, with the same
name for both ArrayRef and ConstArrayRef. While there, remove some
#3 Updated by Mark Abraham over 5 years ago
It is definitely the commit I mentioned. With
mdrun_mpi -ddorder interleave -npme 0 -s ion-channel-vsites-lincs-4-2 -nsteps 15000 -resetstep 10000 -noconfout -dlb yes -notunepme
I get normal results on any build of the parent, or on a Debug or RelWithDebug build on the commit. (I haven't seen or heard of any such report on another kind of machine.) But with Release:
... Started mdrun on rank 0 Wed Mar 18 05:42:04 2015 Step Time Lambda 0 0.00000 0.00000 Energies (kJ/mol) Angle Proper Dih. Ryckaert-Bell. Improper Dih. Improper Dih. 6.12678e+04 7.82004e+04 1.51701e+04 1.96606e+03 2.45323e+03 LJ-14 Coulomb-14 LJ (SR) Disper. corr. Coulomb (SR) 4.77233e+04 3.42398e+05 7.42826e+04 -3.46885e+04 -2.51439e+06 Coul. recip. Potential Kinetic En. Total Energy Conserved En. 2.12644e+04 -1.90435e+06 3.31661e+05 -1.57269e+06 -1.57269e+06 Temperature Pres. DC (bar) Pressure (bar) Constr. rmsd 3.09451e+02 -3.54583e+02 3.08390e+01 0.00000e+00 step 1: resetting all time and cycle counters Restarted time on rank 0 Wed Mar 18 05:42:04 2015 DD step 9 vol min/aver 1.000 load imb.: force 77.8% Writing checkpoint, step 10 at Wed Mar 18 05:42:04 2015 step 11: resetting all time and cycle counters Restarted time on rank 0 Wed Mar 18 05:42:05 2015 Writing checkpoint, step 20 at Wed Mar 18 05:42:05 2015 step 21: resetting all time and cycle counters ...