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-- Ray Luo, Ph.D. Professor Biochemistry, Molecular Biophysics, Chemical Physics, Chemical and Biomedical Engineering University of California, Irvine, CA 92697-3900 On Tue, Feb 16, 2016 at 12:56 PM, Ray Luo, Ph.D. <ray.luo.uci.edu> wrote: > Hi Ross, > > So far I can "configure -mpi gnu", "make install", and can also pass > "make sander.BASIC.MPI". I'm running "make test.parallel.MM". I'm > using "mpirun -np 4" for the mpi jobs. This is on Rocks 6.1/Centos > 6.1. Which step was the problem? > > However I disabled "pbsa_mbfocus" in AmberTools/test/ since I'm in the > process of removing this feature to accommodate incoming CUDA. I also > need to update the test cases for sander/nab/mmpbsa ... which will be > partially in today for sander/nab. I'm trying to get mmpbsa.py to work > with the new python environment. > > All the best, > Ray > -- > Ray Luo, Ph.D. > Professor > Biochemistry, Molecular Biophysics, Chemical Physics, > Chemical and Biomedical Engineering > University of California, Irvine, CA 92697-3900 > > > On Tue, Feb 16, 2016 at 10:21 AM, Ray Luo, Ph.D. <ray.luo.uci.edu> wrote: >> Hi Ross, >> >> I'm looking into this ... There was a major overhaul of the code in >> addition to new features in the last check in. >> >> All the best, >> >> Ray >> >> -- >> Ray Luo, Ph.D. >> Professor >> Biochemistry, Molecular Biophysics, Chemical Physics, >> Chemical and Biomedical Engineering >> University of California, Irvine, CA 92697-3900 _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Tue Feb 16 2016 - 14:30:03 PST