moebiusband/MD-Bench
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superclusters
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37 Commits

Author SHA1 Message Date
Andropov Arsenii
182c065fe2 Neighbor list preparation 2023-05-09 00:44:37 +02:00
Andropov Arsenii
ee3f6de050 Building of super clusters complete, force computation kernel WIP 2023-04-11 02:55:30 +02:00
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
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
911ba63336 Adjust ISA options and improve output 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-08-16 18:36:47 +02:00
Rafael Ravedutti
065b596074 Initial refactoring of CUDA code 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-08-12 04:19:38 +02:00
Rafael Ravedutti
c18124b066 Integrate LAMMPS CUDA versions into master branch 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-08-09 18:53:53 +02:00
Rafael Ravedutti
ab2eb1ff50 Write LAMMPS kernel with SIMD intrinsics and implement AVX512 with double-precision functions 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-04-05 02:57:23 +02:00
Rafael Ravedutti
4d11c5a3c2 Merge branch 'master' of github.com:RRZE-HPC/MD-Bench 2022-04-04 21:52:47 +02:00
Rafael Ravedutti
e48b3fb653 Add option to check if cj is local before applying reaction force 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-04-04 21:52:40 +02:00
Jan Eitzinger
5585ebcf42 Add ONEAPI config. Remove omp simd for full neigh. 2022-04-01 15:57:54 +02:00
Rafael Ravedutti
d61576699d Add first compilable version of Gromacs with SP 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-15 02:40:56 +01:00
Rafael Ravedutti
c7360305c8 Add first draft version of GROMACS method separating i-clusters and j-clusters 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-09 02:25:39 +01:00
Rafael Ravedutti
ba6785a865 Allow parameter reading from files and update data 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-05 03:21:52 +01:00
Rafael Ravedutti
aae29a5b5a Add code to read GRO files 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-03 20:03:33 +01:00
Rafael Ravedutti
af92800c64 Add SIMD version with AVX (no AVX2) and XTC output 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-02 23:12:04 +01:00
Rafael Ravedutti
9daf9e5f4d Fix exclusion masks and add SIMD debug tools 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-02 21:54:18 +01:00
Rafael Ravedutti
6ad1e58a3e Add first kernel using SIMD instrinsics for 4xn cases 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-02 18:00:44 +01:00
Rafael Ravedutti
aa0f4048d0 Rename default directory to lammps and reorganize gromacs variant steps 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-25 21:00:11 +01:00
Rafael Ravedutti
72730bc27b Update Makefile and config.mk 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-17 14:16:39 +01:00
Jan Eitzinger
70e24d7c2c Merge branch 'master' of github.com:RRZE-HPC/MD-Bench 2021-10-26 09:16:31 +02:00
Jan Eitzinger
3c3d27b48a Introduce separate version for traced force routine. 2021-10-26 09:11:17 +02:00
Rafael Ravedutti
c46e4ee4df Include ATOMS_LOOP_RUNS option in config.mk file 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-12 23:35:58 +02:00
Rafael Ravedutti
55d346510e Compute statistics, useful data volume and cycles per SIMD iteration 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-12 15:04:08 +02:00
Rafael Ravedutti
9d79f0248f Add config option to switch between asm syntaxes 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-08-09 21:37:18 +02:00
Rafael Ravedutti
d97fc577b0 Add first version of index and distance tracer 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-09 23:49:14 +02:00
Rafael Ravedutti
4bde1944cf Update script for plotting gather data and AOS results for casclakesp2 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-01 20:02:59 +02:00
Rafael Ravedutti
0a2ec6376c Add memory tracer and update config.mk with all options 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-06-16 00:56:00 +02:00
Jan Eitzinger
c6f3f9afa1 Set ICC as default 2021-06-11 09:48:41 +02:00
Jan Eitzinger
b6d4753c2a Add LIKWID Option. Allow to overwrite with asm variant. 2021-06-11 09:38:34 +02:00
Rafael Ravedutti
78e6e5c773 Merge master branch into stub 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-04-15 20:12:36 +02:00
Jan Eitzinger
06ba3b2726 Restructure timing and instrumentation. Add performance metric. 2021-04-15 14:55:02 +02:00
Rafael Ravedutti
706f1c38f2 Update stubbed force calculation 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-04-07 00:46:51 +02:00
Rafael Ravedutti
77a0774208 Improve stubbed force calculation version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-03-30 22:17:30 +02:00
Jan Eitzinger
32b23a2ebd Set defaults for GCC 2021-03-24 08:48:27 +01:00
Jan Eitzinger
d026028439 Streamline build system 2021-03-24 08:43:44 +01:00