Re: [AMBER] Amber GPU test fails

From: Jason Swails <jason.swails.gmail.com>
Date: Mon, 2 Apr 2012 23:53:42 -0400

Do you get any error messages in the output files for the failing tests?

Typically pmemd.cuda does not fail without printing something helpful to the mdout file.

HTH
Jason 

--
Jason M. Swails
Quantum Theory Project,
University of Florida
Ph.D. Candidate
352-392-4032
On Apr 2, 2012, at 8:44 PM, Mohammad Ashraf Bhuiyan <akasheee.gmail.com> wrote:
> Hi,
> I installed Amber cpu version and works fine.
> 
> Then i tried GPU version. I applied latest bugfixes for Ambertools 1.5
> and Amber11. The Amber11 is also installed for cuda without any
> errors. But when I tried with the test,
> ./test_amber_cuda.sh, then it throws error, such as:
> 
> bash-4.1$ ./test_amber_cuda.sh
> Using default GPU_ID = -1
> Using default PREC_MODEL = SPDP
> cd cuda && make -k test.pmemd.cuda GPU_ID=-1 PREC_MODEL=SPDP
> make[1]: Entering directory
> `/localdisk/ashraf/Amber/amber11_cuda/amber11/test/cuda'
> ------------------------------------
> Running CUDA Implicit solvent tests.
>  Precision Model = SPDP
>           GPU_ID = -1
> ------------------------------------
> cd trpcage/ && ./Run_md_trpcage -1 SPDP netcdf.mod
>  ./Run_md_trpcage:  Program error
> make[1]: *** [test.pmemd.cuda.gb] Error 1
> cd gb_ala3/ && ./Run.igb1_ntc1_min -1 SPDP netcdf.mod
>  ./Run.igb1_ntc1_min:  Program error
> make[1]: *** [test.pmemd.cuda.gb.serial] Error 1
> ------------------------------------
> Running CUDA Explicit solvent tests.
>  Precision Model = SPDP
>           GPU_ID = -1
> ------------------------------------
> cd 4096wat/ && ./Run.pure_wat -1 SPDP netcdf.mod
>  ./Run.pure_wat:  Program error
> make[1]: *** [test.pmemd.cuda.pme] Error 1
> make[1]: Target `test.pmemd.cuda' not remade because of errors.
> make[1]: Leaving directory
> `/localdisk/ashraf/Amber/amber11_cuda/amber11/test/cuda'
> make: *** [test.pmemd.cuda] Error 2
> 
> 
> 
> Also I tried to run benchmark listed, such as DHFR NVE = 23,558 atoms
> given in the Amber website. It does not produce any output. It does
> not crash. But the mdout file only has the input listed, no output.
> 
> 
> Did anyone experience this kind of errors. Any idea will be appreciated?
> I am using Nvidia 2090 and it works fine for other CUDA code.
> 
> 
> -- 
> Best Regards
> 
> Ashraf
> 
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Received on Mon Apr 02 2012 - 21:00:04 PDT
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