Hello All,
I currently trying to get Amber16 installed and running on our computing
cluster. Our researchers are primarily interested in running the GPU
accelerated programs. For GPU computing jobs, we have one CentOS 6.7 node
with a Tesla K80.
I was able to build Amber16 and run the Serial/Parallel CPU plus the Serial
GPU tests with all file comparisons passing. However, only 5 parallel GPU
tests succeeded, while the other 100 comparisons failed.
Examining the diff file shows that some of the numbers are not off by much
like the documentation said could happen. For example:
66c66
< NSTEP = 1 TIME(PS) = 50.002 TEMP(K) = 351.27 PRESS =
0.
> NSTEP = 1 TIME(PS) = 50.002 TEMP(K) = 353.29 PRESS =
0.
This may also be too large to attribute to a rounding error, but it is a
small difference compared to others:
85c85
< Etot = -217.1552 EKtot = 238.6655 EPtot =
-455.8207
> Etot = -1014.2562 EKtot = 244.6242 EPtot =
-1258.8804
This was build with CUDA 7.5, OpenMPI 1.8, and run with DO_PARALLEL="mpirun
-np 2"
Any idea what else could be affecting the output?
Thanks,
Steve
--
Steven Ford
IT Infrastructure Specialist
Institute for Bioscience and Biotechnology Research
University of Maryland
(240)314-6405
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jul 20 2016 - 13:30:03 PDT
