Separate item here. And my apologies sending it to the list as it really
should go into bugzilla, but I wasn't sure where to assign it -- so I
thought sending it here might be the best way to start.
I had to work through some issues to get both serial and MPI to build
correctly for AmberTools17/amber16, but Dan helped me get things rolling.
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? (Note that we have even
older gcc on this system, so going with gnu is not really an easy solution
to the problem.)
Thanks,
Brent
cd ../arpack && make install
make[3]: Entering directory
`/extra/krieg/source/amber16_AT17_rc2/AmberTools/src/arpack'
make[3]: Nothing to be done for `install'.
make[3]: Leaving directory
`/extra/krieg/source/amber16_AT17_rc2/AmberTools/src/arpack'
/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!
#error -- unsupported ICC configuration! Only ICC 15.0 on Linux x86_64 is
supported!
^
make[2]: Leaving directory
`/extra/krieg/source/amber16_AT17_rc2/AmberTools/src/pbsa'
make[2]: *** [cuda_cg_wrapper.o] Error 4
make[1]: *** [cuda_serial] Error 2
make[1]: Leaving directory
`/extra/krieg/source/amber16_AT17_rc2/AmberTools/src'
make: *** [install] Error 2
On Tue, Apr 4, 2017 at 9:37 PM, David Case <david.case.rutgers.edu> wrote:
> On Tue, Apr 04, 2017, Dan Roe wrote:
>
> > On Mon, Apr 3, 2017 at 11:26 AM, David Case <david.case.rutgers.edu>
> wrote:
> > > a. do the pmemd tests pass with PGI compilers?
> >
> > PGI 17.1:
> >
> > Finished serial test suite for Amber 17 at Tue Apr 4 09:51:06 MDT 2017.
> >
> > 162 file comparisons passed
> > 0 file comparisons failed
> > 0 tests experienced errors
>
> Thanks...that indicates that there might(?) be some speed advantage by
> using PGI vs. gnu for the cpu version of pmemd. Does anyone know if
> this is true or not?
>
> ....dac
>
> _______________________________________________
> AMBER-Developers mailing list
> AMBER-Developers.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber-developers
>
--
_______________________________________________
Brent P. Krueger.....................phone: 616 395 7629
<(616)%20395-7629>
Professor.................................fax: 616 395 7118
<(616)%20395-7118>
Hope College..........................Schaap Hall 2120
Department of Chemistry
Holland, MI 49423
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Thu Apr 06 2017 - 13:00:02 PDT
