Dear colleagues,
the current version of pbsa crashes during various pbsa test-cases,
when I compile pbsa with gfortran (I tried 4.3.2 and 4.4.2).
Curiously, every 10th time or so I run e.g.
$AMBERHOME/test/pbsa_trx/Run.trxox.min, it runs through.
However, valgrinding the run
(as in valgrind ../../exe/pbsa -O -i mdin -c trxox.2.4ns.x ),
I get loads of errors starting with
Conditional jump or move depends on uninitialised value(s)
at 0x402B42: pbsa_ (_pbsa.f:514)
Uninitialised value was created by a stack allocation
at 0x402518: pbsa_ (_pbsa.f:165)
...which doesn't tell me much (of course I looked up those lines).
When I compile pbsa with ifort, the same test always runs through but
valgrind still complains, but curiously at other locations:
Conditional jump or move depends on uninitialised value(s)
solvent_accessibilitysa_driver_mp_exclud_ (_sa_driver.f:1252)
...
Uninitialised value was created by a stack allocation
solvent_accessibilitysa_driver_mp_sa_arc_ (_sa_driver.f:970)
Conclusion: I don't understand this and was unable to find the "real"
cause. Maybe someone else should hav a look. Usually ignoring valgrind
warnings comes back at you.
best
Andreas
P.S.: According to an Intel(R)-guy, valgrind gives false warnings
when icc/ifort use higly optimized string functions (strlen() etc.
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Received on Thu Oct 15 2009 - 14:00:04 PDT
