Commit Graph

13 Commits

Author SHA1 Message Date
Rafael Ravedutti
577955dfb7 Apply first changes to DEM kernel
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-07-13 02:34:33 +02:00
Rafael Ravedutti
9ffc09f497 Add DEM kernel to parameter options
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-07-07 00:47:38 +02:00
Rafael Ravedutti
79483a446e Adjust code with DEM to be compilable
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-07-06 01:07:39 +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
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
Rafael Ravedutti
5df544637f Fix force calculation time in LAMMPS variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-03-17 02:53:58 +01:00
Rafael Ravedutti
887f41871c Add parameter reading for LAMMPS variant
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-03-17 02:44:34 +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
022aa75c75 Add cutoff radius and skin as parameters of simulation
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
2022-02-28 22:34:42 +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