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 - 18:00:04 PDT
