Hi All,
To add to this it would be great if we could have one tree with a mixture of Intel and GNU compiled executables.
I'd love to do the following
./configure intel
make -j8
make clean
export MPI_HOME=/path_to_intel_mpi/
./configure -mpi intel
make -j8
make clean
./configure -cuda gnu
make -j8
make clean
export MPI_HOME=/path_to_gnu_mpi/
./configure -cuda -mpi gnu
make -j8
But of course the problem is with netcdf since it doesn't seem to get cleaned properly. Does anyone know a simple way to make this work?
All the best
Ross
> On Apr 25, 2017, at 1:27 PM, David Case <david.case.rutgers.edu> wrote:
>
> On Tue, Apr 25, 2017, Scott Brozell wrote:
>>
>> On 1.:
>> Perhaps it was not clear, but i showed both the small and large
>> test results. In other words, intel gives 4 energies for small
>> and 2 energies for large; gnu gives 1 energy for small and
>> 1 energy for large.
>>
>> There have also been multiple experiments over the whole cluster
>> yielding the same exact energies.
>>
>> This certainly seems like good gpu's and some issue with intel
>> compilers. Perhaps it is time to contact our intel colleagues
>> if we have no explanation.
>
> Agreed...but it may also be time to stop trying to support intel compilers for
> pmemd.cuda. People will try that (to no benefit) simply because it is an
> avialable option and because they think the Intel compilers are "better".
>
> (There are a very small number of people who somehow have Intel compilers
> but not gnu compilers available, and for some reason cannot install the
> latter. On the other side of the equation, 99+% of the real-world testing
> of pmemd.cuda is done using the gnu compilers, and Intel keeps putting in
> new bugs in their compiler every year, so it's a big headache to support
> this combination.)
>
> Have you tried putting the Intel compilers into debug mode (-O0), to see
> what happens?
>
> ....dac
>
>>
>> On Tue, Apr 25, 2017 at 09:09:14AM -0400, Daniel Roe wrote:
>>>
>>> My experience with the GPU validation test is that with Intel
>>> compilers I usually end up with final energies flipping between two
>>> different values. With GNU compilers and the same GPUs I only get one
>>> energy each time. This is why I only use GNU compilers for the CUDA
>>> stuff. If there is more variation than that (i.e. 2 values for Intel,
>>> 1 for GNU) that indicates a "bad" GPU.
>>>
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Apr 25 2017 - 13:00:02 PDT
