Hi everyone:
We need volunteers to address the following issues. If you are willing/able
to help out, please reply to the list, to avoid duplication of effort.
1. If --skip-python is selected at configure time, the test suite still
tries to run python-related tests. (Tests need to consult config.h
to see if python has been disabled.)
2. MacOS specific: the mmpbsa_py/07_Comprehensive test fails (serial
mode). This is actually a long-standing problem. Someone needs to run
the test by hand, saving intermediate outputs, and try to isolate what
is going on. There may be one frame that is handled badly, or simply
something odd in how results are accumulated. Doesn't depend on which
version of gnu compilers is used, but never seems to show up on Linux.
3. Many pmemdTI CPU tests are failing in parallel (both Linux and Mac).
There is an issue where (for softcore) the save file looks correct but
the current output is printing zero for the temperature. Other examples
look like more than just roundoff errors.
4. We are getting segfaults in sander ips tests, especially in parallel.
I'll contact Xiongwu about this, but it would help if someone could
compile with -debug set, fire up a debugger (do the serial version
first), and provide better location info for the segfault.
Note that item 3 above is crucial: we need to have TI working in pmemd!
...thanks!....dac
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Received on Mon Mar 19 2018 - 07:00:03 PDT
