PS the performance deficit between my local build and AMBER 20ish is now
~27% on my RTX3090.
On Tue, Mar 8, 2022 at 1:02 PM Scott Le Grand <varelse2005.gmail.com> wrote:
> So I give up, but configure_cmake.py -cuda worked...
>
> But now, where do I edit out sm revisions for which I do not wish to
> build? It's easy with configure, just hit config.h afterwards. I need to
> get the compile link debug cycle down to something manageable. My work tree
> is 28 seconds. I'll be happy with 2 minutes or less here.
>
>
>
> On Tue, Mar 8, 2022 at 12:51 PM David A Case <david.case.rutgers.edu>
> wrote:
>
>> 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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>>
>
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Received on Tue Mar 08 2022 - 13:30:03 PST
