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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 Thu, Apr 6, 2017 at 2:12 PM, Hai Nguyen <nhai.qn.gmail.com> wrote: > IMO, Since pbsa.cuda was extensively tested (recently) by several > developers, so > I think we can make it built as default. > > Hai > > On Thu, Apr 6, 2017 at 4:45 PM, David A Case <david.case.rutgers.edu> wrote: > >> On Thu, Apr 06, 2017, Brent Krueger wrote: >> >> > However, I am now unable to build with CUDA. I have CUDA-7.5 and Intel >> > compilers v12.0 (which worked fine for amber16 last year). When building >> > the CUDA code I get an error message suggesting that I need to have Intel >> > compilers v15.0 or newer (full message below). The error looks to me to >> be >> > coming from the cuda tree itself. Since this is the same cuda with the >> > same Intel I used before, I'm confused by this. Any thoughts about why >> > this has crept up now when it didn't with amber16? >> >> Why it comes up now is simple: for the first time, AmberTools now has a >> cuda >> component: the brand-new pbsa.cuda code. This in terms makes use of the >> NVIDIA cusp library (unused by pmemd.cuda), and your error is coming from >> trying to compile the cusp library: >> >> > /usr/local/cuda/bin/nvcc -gencode arch=compute_20,code=sm_20 -gencode >> > arch=compute_30,code=sm_30 -gencode arch=compute_50,code=sm_50 -gencode >> > arch=compute_52,code=sm_52 -gencode arch=compute_53,code=sm_53 >> > -use_fast_math -O3 -ccbin icpc -I../cusplibrary-0.6.0-rc -o >> > cuda_cg_wrapper.o -c cuda_cg_wrapper.cu -DCUSP -DPCG -DJacobi -DDIA >> ^^^^^^^^^^^^^^^^^^ >> >> > /usr/local/cuda/bin/..//include/host_config.h(79): catastrophic error: >> > #error directive: -- unsupported ICC configuration! Only ICC 15.0 on >> Linux >> > x86_64 is supported! >> >> >> Given the pbsa.cuda is so new, and various combinations of compilers >> have not been extensively tested, I think we really need a "--no-pbsa.cuda" >> option to configure2, to just skip building that. It's also a question >> about what the default should be: try to build pbsa.cuda by default, or >> skip >> it by default? >> >> Comments/suggestions are welcome, especiall from the UCI folks. >> >> ....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-developers _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Thu Apr 06 2017 - 14:30:03 PDT