moebiusband/MD-Bench
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a13a0f3bae
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23 Commits

Author SHA1 Message Date
JairoBuitrago
a13a0f3bae Final MPI version 2024-04-15 16:53:25 +02:00
TejeshPala
4cfa664533 schedule options for force kernels and to print in main fn 
Signed-off-by: TejeshPala <tejesh.pala@fau.de>
 2024-01-11 17:09:18 +01:00
Rafael Ravedutti
8253b31ee0 Include masked out interactions from remainder in atoms_outside_cutoff 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2023-04-09 03:44:21 +02:00
JanLJL
d0277765c3 changed double constants to MD_FLOAT constants 2023-02-13 14:13:53 +01:00
JanLJL
98583cdade Merge branch 'master' of github.com:RRZE-HPC/MD-Bench 2023-02-09 17:33:42 +01:00
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
Yannick Paschke
c61cf9a0ac Move likwid marker calls into OpenMP parallel region 2023-01-22 15:33:05 +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
Jan Eitzinger
3d0f4b97ee Switch copyright header in source files. 2022-09-05 10:39:42 +02:00
Rafael Ravedutti
28d3946072 Move common modules to common directory 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-08-17 17:56:31 +02:00
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
2e77f6207b Avoid errors when compiling for AVX2 due to SIMD LJ implementation 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-07-19 02:30:26 +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
Jan Eitzinger
5585ebcf42 Add ONEAPI config. Remove omp simd for full neigh. 2022-04-01 15:57:54 +02:00
Rafael Ravedutti
2a555a7deb Add simd reduction pragma to vectorize innermost loop on half-neighbor variant 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-21 17:02:09 +01:00
Rafael Ravedutti
719330807b Change data layout for force arrays according to position 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-18 01:40:51 +01:00
Rafael Ravedutti
e7737e9151 Refactor half neighbor lists code 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-03-18 01:28:11 +01:00
Jan Eitzinger
c2fcd50773 Initial version of lammps halfneighbor list 2022-03-10 17:06:45 +01:00
Jan Eitzinger
ba3a0524f6 Merge branch 'master' of github.com:RRZE-HPC/MD-Bench 2022-03-10 16:30:40 +01:00
Jan Eitzinger
6203cb12b6 Start to introduce halfneigh version 2022-03-10 16:30:37 +01:00
Rafael Ravedutti
ed2929c813 Add percentage of atoms within cutoff radius when using LAMMPS reference version 
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
 2022-02-25 14:40:33 +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