Dear wien2k user i have installed the wien2k 21.1 in a laptop with following configuration CPU: 8-Core 11th Gen Intel Core i7-11800H (-MT MCP-) speed/min/max: 4265/800/4600 MHz Kernel: 5.11.0-40-generic x86_64 Up: 1h 28m Mem: 2414.9/15743.8 MiB (15.3%) Storage: 953.87 GiB (5.2% used) Procs: 335 Shell: bash 5.0.17 inxi: 3.0.38 with intel one api compiler without any compile time error. on testing calculations with test_case, the following results are obtained
OMP_NUM_THREADS=1 18.195u 0.306s 0:18.52 99.8% 0+0k 0+37840io 1pf+0w test_case.output1: TIME HAMILT (CPU) = 2.3, HNS = 1.8, HORB = 0.0, DIAG = 14.1, SYNC = 0.0 test_case.output1: TIME HAMILT (WALL) = 2.3, HNS = 1.8, HORB = 0.0, DIAG = 14.1, SYNC = 0.0 OMP_NUM_THREADS=2 LAPW1 END 20.108u 0.367s 0:10.35 197.6% 0+0k 1064+37824io 9pf+0w grep HORB *output1* test_case.output1: TIME HAMILT (CPU) = 2.5, HNS = 2.3, HORB = 0.0, DIAG = 15.4, SYNC = 0.0 test_case.output1: TIME HAMILT (WALL) = 1.3, HNS = 1.1, HORB = 0.0, DIAG = 7.7, SYNC = 0.0 OMP_NUM_THREADS=4 27.836u 0.527s 0:07.26 390.4% 0+0k 0+37824io 1pf+0w TIME HAMILT (CPU) = 3.3, HNS = 4.0, HORB = 0.0, DIAG = 20.7, SYNC = 0.0 TIME HAMILT (WALL) = 0.8, HNS = 1.0, HORB = 0.0, DIAG = 5.2, SYNC = 0.0 OMP_NUM_THREADS=8 46.376u 0.964s 0:06.13 772.1% 0+0k 64752+37824io 457pf+0w test_case.output1: TIME HAMILT (CPU) = 5.7, HNS = 8.0, HORB = 0.0, DIAG = 33.1, SYNC = 0.0 test_case.output1: TIME HAMILT (WALL) = 0.7, HNS = 1.0, HORB = 0.0, DIAG = 4.1, SYNC = 0.0 with k-point parallelization localhost k=2 user=39.923 wallclock=40.6 40.132u 0.797s 0:21.70 188.5% 0+0k 1344+65888io 15pf+0w ocalhost k=4 user=99.881 wallclock=101.23 100.227u 1.461s 0:26.86 378.5% 0+0k 0+121024io 5pf+0w localhost k=8 user=357.058 wallclock=360.6 357.865u 3.802s 0:47.47 761.8% 0+0k 0+230608io 10pf+0w I want to know why there is almost the same speed with k-point parallelization and omp (5.93 s/k-point vs 6.13s/k-pont). is it due to my hardware limitations or i have done something wrong during compilation. wien2k_options file is attached herewith. Thanks Sandeep Arora
WIEN2k_OPTIONS
Description: Binary data
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