jeffhammond / nwchem-tce-triples-kernels

NWChem TCE CCSD(T) loop-driven kernels for performance optimization experiments

nwchem-tce-triples-kernels

NWChem TCE CCSD(T) loop-driven kernels for performance optimization experiments

Compiling

make TARGET=? -j8

Set TARGET to one of the following:

• CRAY-INTEL
• CRAY-GCC
• CRAY (Cray compilers)
• TUKEY-INTEL
• TUKEY-GCC
• KAYLA (GCC on ARM)
• BGQ (BGXLC)
• POWER7-AIX
• POWER7 (XLC)
• POWER7-GCC
• MAC-CLANG
• MAC (GCC)
• INTEL
• MIC (Intel)
• NVHPC
• ROCM

Or just define your own new TARGET using the existing ones as a template.

Running

CCSD(T) Kernels

Jeffs-MacBook-Pro:src jhammond$ OMP_NUM_THREADS=8 ./test_ccsd_t.x 16
testing NWChem CCSD(T) kernels on 8 threads with tilesize 16
MEMCPY gigabytes/s of your processor is 5.540682
DAXPY GF/s of your processor is 1.307957
DGER  GF/s of your processor is 2.109818
DGEMM (k=t) GF/s of your processor is 20.871256
DGEMM (k=t^2) GF/s of your processor is 43.129097
randomized initialization took 0.001193 s

STARTING FORTRAN OPENMP KERNELS
0: sd_t_s1_1 time = 0.045883 s GF/s = 0.731305
0: sd_t_s1_2 time = 0.016226 s GF/s = 2.067936
0: sd_t_s1_3 time = 0.015528 s GF/s = 2.160904
0: sd_t_s1_4 time = 0.018180 s GF/s = 1.845689
0: sd_t_s1_5 time = 0.017175 s GF/s = 1.953683
0: sd_t_s1_6 time = 0.015956 s GF/s = 2.102945
0: sd_t_s1_7 time = 0.016046 s GF/s = 2.091134
0: sd_t_s1_8 time = 0.017487 s GF/s = 1.918816
0: sd_t_s1_9 time = 0.016471 s GF/s = 2.037194
...

Other Tests

Just read the first few lines of main() to see what arguments, if any, these programs take. The Fortran tests have hard-coded dimensions that must be edited by hand prior to compilation.