moebiusband/MD-Bench
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37 Commits

Author SHA1 Message Date
Rafael Ravedutti
ec556eb117 Add EAM without explicit types and update fp for PBC atoms 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-03 00:57:24 +01:00
Rafael Ravedutti
0f1e824507 Fix integration with mass and add VTK output 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-29 16:52:19 +02:00
Rafael Ravedutti
70cc6aeb19 Add first working version of EAM 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-26 13:55:14 +02:00
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
2dac10469c Add EAM force field 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-26 00:40:39 +02:00
Rafael Ravedutti
43ba28e130 Add ATOMS_LOOP_RUNS option and statistics to stub variant 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-12 22:39:54 +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
f295f54fca Add useful data volume calculation for force kernel 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-11 16:57:02 +02:00
Rafael Ravedutti
749c4d55ab Provide trace output for all reneighboring steps 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-04 16:47:07 +02:00
Rafael Ravedutti
57041ceed2 Add likwid-perfctr run with CACHES_PMC for 1 timestep on casclakesp2 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-16 00:24:43 +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
Rafael Ravedutti
4496e91125 Add version with explicit types for atoms 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-05-19 23:51:02 +02:00
Rafael Ravedutti
15de65303e Add version iterating most internal loop multiple times 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-05-05 03:04:41 +02:00
Rafael Ravedutti
3c7dbc833a Allow any values for atoms_per_unit_cell 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-04-21 13:01:06 +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
Rafael Ravedutti
7efd30791a Add version with stubbed force calculation 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-03-30 01:54:56 +02:00
Jan Eitzinger
2bc3120112 Put force kernel in separate compilation unit 2021-03-25 06:49:28 +01:00
Jan Eitzinger
6679b6c8aa Simplify macros for data structure access. 
Still segvaults for AoS.
 2021-03-23 09:26:41 +01:00
Rafael Ravedutti
cb0ae2b0bb Replace inline calls by macros 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-03-22 21:51:47 +01:00
Rafael Ravedutti
3f7edb5dbf Add support for AoS data layout 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-03-20 18:32:50 +01:00
Jan Eitzinger
b39957421c Include Likwid Markers. Allow to switch between SP and DP floats. 2020-11-05 12:41:44 +01:00
Jan Eitzinger
0fd51e8a9c Add OpenMP parallelization for computeForce. 2020-08-19 11:19:16 +02:00
Jan Eitzinger
a0acce6cb3 Switch License to LGPL3 2020-08-19 10:47:40 +02:00
Jan Eitzinger
b1f2e23696 Fix more bugs. Enable optimization for CLANG. 2020-08-19 10:00:19 +02:00
Jan Eitzinger
dcee5f97f2 Add timing and result output. 2020-08-19 09:22:43 +02:00
Jan Eitzinger
71ea8dbb0e Refactor. Fix bug in atom initialization. 2020-08-19 09:00:35 +02:00
Jan Eitzinger
e7869286d7 Introduce modular version. 2020-08-18 14:27:28 +02:00
Jan Eitzinger
b20b71ca0b First working code. Clean up. 2020-08-17 14:01:46 +02:00
Jan Eitzinger
49cd67f82f Fix bug in ghost atom setup. 2020-08-17 13:20:54 +02:00
Jan Eitzinger
24a2e87e7e Fix bug in logic of setupBoundary. 2020-08-14 13:51:01 +02:00
Jan Eitzinger
9e7cbf5687 Finish border treatment. 2020-08-14 09:31:04 +02:00
Jan Eitzinger
7d0c47da72 Add alternative for setup of ghost atoms. 2020-08-14 08:32:36 +02:00
Jan Eitzinger
a4c2860130 Add boundary ghost layer setup without atom relocation. 2020-08-13 09:43:29 +02:00
Jan Eitzinger
fb763f0dfc Debug. Runs with wrong temp. 2020-08-12 15:38:08 +02:00
Jan Eitzinger
ff45b07749 Initial checkin of simplified miniMD port. Does not work yet. 2020-08-11 16:34:22 +02:00