On Tue, Mar 08, 2022, Scott Le Grand wrote:
> I still cannot build pmemd.cuda_SPFP
The frustrating thing is that I and others do this many times a week, and the
CI process does this several times a day (at present). What is hard to figure
out is how your setup is different from a more standard one.
I really recommend (a) using the clean_build script to make sure that you have
a pristine build environment; (b) bite the bullet and just do a complete
install -- you only have to do that once -- after that, fiddling with pmemd
will build very quickly. By all means, type "./configure_cmake.py --help"
and go from there if it is more to your liking.
An historic problem is that pmemd and AmberTools are very closely
intertwined, so it can be tricky to just say "make pmemd.cuda_SPFP" from
bare metal. But once you've installed once (which gets things like netcdf
into good shape), you should just be able to build a single program; I do that
a lot. It's always great when thing work, but less convenient when something
breaks.
....dac
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Received on Tue Mar 08 2022 - 13:00:03 PST
