Thanks very much for the information. I have a working gcc CUDA build,
so will just stay with that.
Best wishes,
Susan
On 2/2/21 4:27 PM, David A Case wrote:
> On Tue, Feb 02, 2021, Susan Chacko wrote:
>> I compiled Amber 20 with gcc + CUDA + MPI on our Centos7 cluster, and
>> everything worked fine.
>>
>> I also tried compiling with the Intel compilers, but am getting an
>> error. The Amber config process reports
>>
>> # Only ICC 15.0, ICC 16.0, ICC 17.0, ICC 18.0 allowed
>> # CUDA 7.5, 8.0, 9.0, 9.1, and 9.2 have been tested and are supported.
>>
>> so I tried Intel 2018.3.222 and CUDA 9.2.
>>
>> 'configure -cuda intel' completed, but the following 'make install' died
>> with
>> In file included from gpuContext.h(6),
>> from gpu.cpp(23):
>> gti_gpuContext.h(47): error: qualified name is not allowed
> Thanks for your report. I'm cc-ing to people that are most familiar with
> the gti_ code.
>
> Here is a workaround: there is little to no point in compiling with CUDA and
> Intel compilers. Almost all the time in pmemd.cuda is spent on the CPU, so
> any optimizations a specialized compiler might perform on the CPU side are
> irrelevant.
>
> Some GPU person should probably look into this, since if the problem shows
> up with Intel, it may affect GNU compilers as well. But for now,
> disable CUDA when you try to use Intel compilers. Then the system won't
> even try to compile gti_gpuContext.h. I'm pretty sure Amber developers
> haven't seen this because they have not felt a need to try this combination.
>
> ...hope this helps....dac
>
>
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--
Susan Chacko, Ph.D.
HPC . NIH staff
susan.chacko.nih.gov
301-435-2982
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Received on Tue Feb 02 2021 - 14:00:02 PST
