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-- Ray Luo, Ph.D. Professor of Structural Biology/Biochemistry/Biophysics, Chemical Physics, Biomedical Engineering, and Chemical Engineering Department of Molecular Biology and Biochemistry University of California, Irvine, CA 92697-3900 On Mon, Mar 19, 2018 at 6:31 AM, David A Case <david.case.rutgers.edu> wrote: > 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 > > > _______________________________________________ > AMBER-Developers mailing list > AMBER-Developers.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber-developers _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Mon Mar 19 2018 - 12:30:02 PDT