qe-gpu-benchmarks

Benchmark repository for qe-gpu (https://github.com/fspiga/qe-gpu)

Getting qe-gpu:

• Clone the qe-gpu repository: git clone https://github.com/fspiga/qe-gpu

• Create a make.inc file in the top qe-gpu directory. Examples for the tested systems can be found in the makeincs/ subdirectory of this repository. Note: For accurate timings, ensure the -DUSE_NVTX flag is included in the list of DFLAGS.

• See README.md in main qe-gpu repository for further details on installation.

Running benchmark cases:

• Important: Before running any of the scripts in this repository, export environment variable QE_EXE = <path to pw.x executable>
• Within the testcase directories, there are sample run/batch scripts run.sh and expected output in files titled output_*GPU_*POOL.txt for several tested systems. If you are running on one of those systems, running/submitting these scripts from the directory they are located should work without any need to modify paths in the input files.

Benchmark Results

AUSURF112 (k-points = 2)

System	GPU	CPU	NGPU	NPOOL	PWSCF (sec)
DGX-1 (Pascal)	NVIDIA Pascal P100 SXM2	Intel Xeon E5-2698 v4	8	2	89.38
Piz Daint	NVIDIA Pascal P100 PCIe	Intel Xeon E5-2690 v3	8	2	110.64

Si63Ge-vc-relax (k-points = 10)

System	GPU	CPU	NGPU	NPOOL	PWSCF (sec)
Piz Daint	NVIDIA Pascal P100 PCIe	Intel Xeon E5-2690 v3	10	10	138.08
DGX-1 (Pascal)	NVIDIA Pascal P100 SXM2	Intel Xeon E5-2698 v4	5	5	261.33

Ta2O5 (k-points = 26)

System	GPU	CPU	NGPU	NPOOL	PWSCF (sec)
Piz Daint	NVIDIA Pascal P100 PCIe	Intel Xeon E5-2690 v3	104	26	307.63