moebiusband/MD-Bench
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29 Commits

Author SHA1 Message Date
Jan Eitzinger
3d0f4b97ee Switch copyright header in source files. 2022-09-05 10:39:42 +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
Rafael Ravedutti
0e742766b7 Add working version of Simd4xn kernel with half neighbor lists 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-23 15:54:18 +01:00
Rafael Ravedutti
94521f03b3 Fix reference version with half neighbor lists 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-23 14:31:47 +01:00
Rafael Ravedutti
8709bc2a06 Add first version for half neighbor lists in GROMACS variant 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-22 23:47:05 +01:00
Rafael Ravedutti
d4b34e1fa4 Fix intrinsics for AVX2 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-17 00:35:21 +01:00
Rafael Ravedutti
4090f43095 Optimize partial forces reduction for compute_4xn kernel 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-16 17:54:52 +01:00
Rafael Ravedutti
d47173d7a2 Fix Simd2xNN kernel 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-15 19:59:10 +01:00
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
8669f2f6d7 Fix LJ Simd4xN kernel 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-11 01:12:59 +01:00
Rafael Ravedutti
d79c3c2a1d Add first working version with 4x8 config (ref kernel) 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-10 22:33:41 +01:00
Rafael Ravedutti
22d0f0b958 Commit version that works for M=N 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-10 01:31:50 +01:00
Rafael Ravedutti
2b441e691e Make code compilable 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-09 17:23:49 +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
c62e4ea4ad Add clusters efficiency on stats 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-28 16:10:09 +01:00
Rafael Ravedutti
e637a26844 Add percentage of atoms within cutoff radius when using GROMACS reference version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-25 14:19:48 +01:00
Rafael Ravedutti
6a35a7a482 Update stats for cluster version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-08 00:55:27 +01:00
Rafael Ravedutti
cdb1d5b9f1 Add version with AVX2 intrinsics for gromacs scheme 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-04 17:52:48 +01:00
Rafael Ravedutti
34ce407f18 Update stats for gromacs scheme 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-04 14:47:37 +01:00
Rafael Ravedutti
7b90800a2b Setting forces to zero before calculation is not required 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-04 14:05:04 +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
4c5f013bf4 Assign masked adds results to forces 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-02 18:07:56 +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
5fd2d422ee Adjust kernels to work with MxN loops 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-02 00:49:55 +01:00
Rafael Ravedutti
85e7954932 Check all clusters in cell when building neighbor lists because ghost clusters may not be sorted 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-01 20:16:04 +01:00
Rafael Ravedutti
e64c3345bc Fix a few more bugs on gromacs variant 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-31 23:46:20 +01:00
Rafael Ravedutti
e0e6b6a68c Perform a few fixes for gromacs variant 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-01-31 17:49:22 +01:00
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
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