moebiusband/MD-Bench
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
284 Commits 8 Branches 0 Tags 3.4 MiB
6126d74aa9
Commit Graph

284 Commits

This Branch
This Branch
All Branches
Author SHA1 Message Date
Rafael Ravedutti
6691803910 Add first version of force calculation with cluster scheme 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-28 18:07:41 +01:00
Rafael Ravedutti
eedcc97e4a Remove segfaults 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-28 15:18:54 +01:00
Rafael Ravedutti
a119fcdfdd Fix some segfaults and add function to update single atoms 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-27 03:07:31 +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
cbe42b8149 Fix errors to make gromacs approach compilable so far 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-25 12:19:28 +01:00
Rafael Ravedutti
6291709ae7 Add first draft code with GROMACS approach 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-25 00:43:10 +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
Rafael Ravedutti
df09c2861e Add first version with more than one optimization scheme 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-17 14:15:02 +01:00
Rafael Ravedutti
489e7ee9d3 Update .gitignore 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-17 11:46:57 +01:00
Rafael Ravedutti
165335cea0 Update compilation flags for all available compilers 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-17 11:40:44 +01:00
Rafael Ravedutti
35c110155e Separate tracing from force computation and fix stubbed version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-12-01 00:07:45 +01:00
Rafael Ravedutti
bb21a885a1 Add new setups for Copper melting with LJ and EAM 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-30 01:33:55 +01:00
Rafael Ravedutti
f7010113bf Include commented timestamping on asm 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-10 14:39:44 +01:00
Rafael Ravedutti
841dfb9490 Fix data types for rdr and rdrho 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-09 20:36:23 +01:00
Rafael Ravedutti
f8b9a095cf Add working version of force.s 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-09 01:23:15 +01:00
Rafael Ravedutti
b2dada6179 Fix param references and assembler errors for force.s 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-09 00:05:42 +01:00
Rafael Ravedutti
d8c8733cb2 Update asm force again 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-08 23:32:24 +01:00
Rafael Ravedutti
cf7ea1460c Update asm version to be integrated 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-08 22:31:58 +01:00
Rafael Ravedutti
9b615cf0b3 Update force kernel to be integrated 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-11-08 14:05:29 +01:00
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
d9c9cba12d Set EAM parameters for same case as miniMD 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-27 01:38:56 +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
Rafael Ravedutti
7db14b2ffe Merge branch 'master' of github.com:RRZE-HPC/MD-Bench 2021-10-26 12:34:43 +02:00
Rafael Ravedutti
d7056f09f4 Fix illegal accesses due to invalid type of ghost atoms 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-26 12:34:35 +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
99d6a4bdd8 Fix Funcfl reference to avoid segfaults 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-26 01:40:02 +02:00
Rafael Ravedutti
40ddc9ad50 Fix errors introduced by last changes 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-26 01:19:11 +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
9d16bb46c8 Include average neighbors and SIMD iterations per atom on stats 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-20 22:43:08 +02:00
Rafael Ravedutti
557c5e4d3f IUpdate logbook again and do not check for variant on ATOMS_LOOP_RUNS effect 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-14 00:46:30 +02:00
Rafael Ravedutti
40bbaac078 Add hardware information on logbook 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-13 22:27:34 +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
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
4e0390404a Add correct version (without traces) of CACHES_PMC results with and without force calculation on casclakesp2 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-06 16:08:46 +02:00
Rafael Ravedutti
b1f8e91f0f Add cache measurements for versions with and without force computation 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-10-04 18:13:17 +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
2889577a3b Add neighbor lists capacity to index tracer file 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-08-10 17:28:59 +02:00
Rafael Ravedutti
b8d71090aa Add number of atoms in index tracer file 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-08-10 16:43:51 +02:00
Rafael Ravedutti
6b75c158d6 Include atom reference on index tracer and add only_mem ASM version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-08-10 01:19:26 +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
effd961f29 Add cache sets histogram script, update gather plot script and add results for icx32 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-29 17:01:30 +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
8e1542c87d Sort elements within vector to fix distance calculation on index tracer 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-15 23:51:00 +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
e6062e8f79 Update script to plot stubbed data and add results for casclakesp2 with AoS 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-03 03:07:35 +02:00
Rafael Ravedutti
eef44e97d7 Update cache settings for casclakesp2 and results 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2021-07-02 02:57:31 +02:00