Rafael Ravedutti
|
da3b1dd53f
|
Add extended parameter option --param
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2023-11-21 15:27:11 +01:00 |
|
Rafael Ravedutti
|
b6982d56f5
|
Fix atom sorting
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2023-04-09 01:19:12 +02:00 |
|
Rafael Ravedutti
|
437b380229
|
Adjust NVCC flags
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-11-07 20:37:01 +01:00 |
|
Jan Eitzinger
|
3d0f4b97ee
|
Switch copyright header in source files.
|
2022-09-05 10:39:42 +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
|
90609a2b5f
|
Adjust file structure for CUDA
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-08-12 18:12:29 +02:00 |
|
Rafael Ravedutti
|
939197a785
|
Create separate structs DeviceAtom and DeviceNeighbor with device pointers
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-08-12 17:28:06 +02:00 |
|
Rafael Ravedutti
|
065b596074
|
Initial refactoring of CUDA code
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-08-12 04:19:38 +02:00 |
|
Rafael Ravedutti
|
c18124b066
|
Integrate LAMMPS CUDA versions into master branch
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
|
2022-08-09 18:53:53 +02:00 |
|
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 |
|