moebiusband/MD-Bench
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Author SHA1 Message Date
JanLJL
3b076cdb49 changed double consts to MD_FLOAT 2023-02-09 17:33:07 +01:00
Rafael Ravedutti
122a23e2b8 Fix compilation error when not using explicit SIMD version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-02-07 23:53:32 +01:00
Rafael Ravedutti
32e004944f Fix flags parsing for script 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-23 22:54:44 +01:00
Rafael Ravedutti
6126d74aa9 Change latency and CFG script to use binary as input 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-23 22:50:37 +01:00
Rafael Ravedutti
016f07dcaa Merge branch 'master' of github.com:RRZE-HPC/MD-Bench 2023-01-23 22:13:42 +01:00
Rafael Ravedutti
90f30d26a3 Add lammps-avx512 kernels without correction instructions 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-23 22:13:33 +01:00
rafaelravedutti
01cc05a5d6 Merge pull request #5 from scarboot/master 
Move likwid marker calls into OpenMP parallel region
 2023-01-22 17:20:02 +01:00
Yannick Paschke
c61cf9a0ac Move likwid marker calls into OpenMP parallel region 2023-01-22 15:33:05 +01:00
Rafael Ravedutti
d545ca65d4 Add -xHost option for AVX2 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-18 16:39:19 +01:00
Rafael Ravedutti
5833f00894 Change ICX flags based on ISA 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-16 23:13:40 +01:00
Rafael Ravedutti
8aad7e87a0 Use ISA for GCC flags and change binary and build directory names 
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
 2023-01-16 23:05:21 +01:00
Rafael Ravedutti
ffad9d40f3 Use ICC compiler options based on ISA 
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
 2023-01-16 22:45:24 +01:00
Rafael Ravedutti
99da76d59c Add flags with -march=core-avx2 for Milan 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-11 15:30:26 +01:00
Rafael Ravedutti
cfe888c132 Add analysis files from gromacs-avx512-dp with ICX compiler 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-03 16:14:28 +01:00
Rafael Ravedutti
c7b136f629 Fix build directories in .gitignore 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-03 16:13:26 +01:00
Rafael Ravedutti
07f2f74561 Adjust force_iters stats for 4xN kernel 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-02 23:57:51 +01:00
Rafael Ravedutti
fd368609e8 Remove binaries on cleanall 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-02 19:15:42 +01:00
Rafael Ravedutti
db5f8cf1c6 Update .gitignore 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-02 19:12:25 +01:00
Rafael Ravedutti
f467d10ed3 Add cleanall command for all TAG and OPT_SCHEME variants 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-02 19:11:05 +01:00
Rafael Ravedutti
fe86c948a8 Adjust time and likwid measurements on 4xN kernels 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-02 14:19:59 +01:00
Rafael Ravedutti
ae1cfa2800 Include static_analysis directory 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-01-02 14:14:16 +01:00
Rafael Ravedutti
e5c233e072 Update script 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-21 18:04:18 +01:00
Rafael Ravedutti
8d5e10f635 Fix compilation for gromacs-avx512-sp 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-21 16:19:00 +01:00
Rafael Ravedutti
56ff0d19af Run script with different prefetcher settings and provide better output 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-20 18:51:54 +01:00
Rafael Ravedutti
b20e8c6986 Adjust script for GROMACS scheme 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-14 17:54:18 +01:00
Rafael Ravedutti
15d43dcce5 Explicitly set half_neigh to zero on stubbed versions 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-14 17:21:09 +01:00
Rafael Ravedutti
292138b270 Write debug_printf to avoid warnings and fix latency/cfd script 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-14 16:17:28 +01:00
Rafael Ravedutti
0e952964f7 Update script 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-13 15:47:17 +01:00
Rafael Ravedutti
cd37746d07 Add script to automate latency and CFD evaluation 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-13 15:35:41 +01:00
Rafael Ravedutti
d76d044a00 Update build options for each compiler and include ICX 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-13 01:06:59 +01:00
Rafael Ravedutti
a7cb888517 Fix compilation for ICX compiler 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-12-13 00:59:31 +01:00
Rafael Ravedutti
416f042fc0 Fix readline() when fgets returns NULL even on success 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-30 17:43:35 +01:00
Rafael Ravedutti
fa4e38c6c4 Add IACA and stubbed measurements for GROMACS 4x8 FN kernel 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-18 01:00:20 +01:00
Rafael Ravedutti
04ea1b027e Print kernel and precision info in gromacs-stub 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-16 16:15:15 +01:00
Rafael Ravedutti
56d9613028 Implement stubbed version for GROMACS 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-15 16:01:13 +01:00
Rafael Ravedutti
bc06220aeb Remove AVX512 reciprocal usage in AVX2 file 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-15 01:40:37 +01:00
Rafael Ravedutti
efa462d0af Add AVX_FMA ISA 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-15 01:24:30 +01:00
Rafael Ravedutti
cd1fbfb3c8 Reorganize SIMD files and split AVX and AVX2 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-15 00:55:46 +01:00
Rafael Ravedutti
f293cec960 Call CPU version of updatePbc within setupPbc 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-14 19:19:57 +01:00
Rafael Ravedutti
6eedf1776e Small fixes into GROMACS GPU code 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-14 18:21:14 +01:00
Rafael Ravedutti
93188d1383 Adjust NVCC flags to avoid issues with atomicAdd with doubles 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-14 18:01:46 +01:00
Rafael Ravedutti
c70ebce4c1 Integrate GROMACS GPU implementation into master branch 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-08 18:33:23 +01:00
Rafael Ravedutti
493915fe95 Fix code for AVX and remove warnings 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-08 15:30:37 +01:00
Rafael Ravedutti
437b380229 Adjust NVCC flags 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-11-07 20:37:01 +01:00
Rafael Ravedutti
c4304e3619 Update figure widths again 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-09-29 18:41:40 +02:00
Rafael Ravedutti
b774e771ba Update width of figures in table 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-09-29 18:38:32 +02:00
Rafael Ravedutti
e86caa92b1 Fix Verlet Lists figure href 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-09-29 18:24:16 +02:00
Rafael Ravedutti
b201055658 Update table with HTML 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-09-29 18:23:29 +02:00
Rafael Ravedutti
8fce79dda6 Update README.md 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-09-29 17:56:37 +02:00
Rafael Ravedutti
1421a023a9 Remove gather-bench image 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-09-29 17:50:24 +02:00