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1dc6d12f52
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Cleanup
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2024-05-15 15:30:11 +02:00 |
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e60a798f37
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Change subtitle in help text
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2024-05-15 14:55:09 +02:00 |
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7a62c5c1ff
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Cleanup README
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2024-05-15 14:37:40 +02:00 |
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8d0a8b5f9c
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Refactor code
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2024-05-15 14:20:40 +02:00 |
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9712d7e2c8
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Cleanup. Remove copyright year. Reformat.
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2024-05-13 12:33:08 +02:00 |
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rafaelravedutti
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a6a269703d
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Merge pull request #7 from RRZE-HPC/mucosim23
Mucosim23
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2024-01-17 15:14:08 +01:00 |
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TejeshPala
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7ee250161a
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omp_get_max_threads instead of omp_get_num_threads for gcc compiler adaption
Signed-off-by: TejeshPala <tejesh.pala@fau.de>
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2024-01-13 15:09:03 +01:00 |
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TejeshPala
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c73efea786
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include openmp in ICC
Signed-off-by: TejeshPala <tejesh.pala@fau.de>
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2024-01-11 17:16:17 +01:00 |
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TejeshPala
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4cfa664533
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schedule options for force kernels and to print in main fn
Signed-off-by: TejeshPala <tejesh.pala@fau.de>
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2024-01-11 17:09:18 +01:00 |
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Rafael Ravedutti
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1837403326
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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench
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2023-12-13 10:52:55 +01:00 |
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Rafael Ravedutti
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02629612a9
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Fix explicit types for CUDA and provide option to write initial state of system
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-12-13 10:52:47 +01:00 |
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TEJESH PALA
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ce00aa0042
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Merge pull request #6 from RRZE-HPC/mucosim23
omp print threads
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2023-11-21 17:11:18 +01:00 |
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TejeshPala
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c4e5e87265
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omp print threads
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2023-11-21 15:31:27 +01:00 |
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Rafael Ravedutti
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da3b1dd53f
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Add extended parameter option --param
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-11-21 15:27:11 +01:00 |
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Rafael Ravedutti
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2f13291817
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Change function get_num_threads to get_cuda_num_threads
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-11-21 14:40:19 +01:00 |
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Rafael Ravedutti
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a460fffa19
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Fix PBC case
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-10-10 12:53:43 +02:00 |
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19209bdcce
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Cleanup and move gather-bench to util folder
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2023-08-15 15:21:21 +02:00 |
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Rafael Ravedutti
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151f0c0e6f
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Add extendend param option
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-05-29 02:27:32 +02:00 |
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Rafael Ravedutti
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72f486f9bf
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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench
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2023-04-09 03:44:53 +02:00 |
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Rafael Ravedutti
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8253b31ee0
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Include masked out interactions from remainder in atoms_outside_cutoff
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-09 03:44:21 +02:00 |
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Rafael Ravedutti
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e206c3566d
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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench
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2023-04-09 01:23:45 +02:00 |
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Rafael Ravedutti
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7ff1673399
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Update config.mk with SORT_ATOMS
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
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2023-04-09 01:23:39 +02:00 |
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Rafael Ravedutti
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b6982d56f5
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Fix atom sorting
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-09 01:19:12 +02:00 |
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Rafael Ravedutti
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1ad981a059
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Add static analysis for gromacs-avx2-dp on Zen3
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-09 00:07:04 +02:00 |
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Rafael Ravedutti
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c438fc6832
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Fix GROMACS AVX2 code
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-07 21:54:07 +02:00 |
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Rafael Ravedutti
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17e239ed6d
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Add uiCA reference to its analyses
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
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2023-04-05 23:58:52 +02:00 |
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Rafael Ravedutti
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d151b9b3e4
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Update scripts with division factor
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-05 23:56:35 +02:00 |
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Rafael Ravedutti
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98257b746c
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Add scripts to properly generate agr data
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-05 23:19:48 +02:00 |
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Rafael Ravedutti
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a101f8588a
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Add analyses with llvm-mca
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-05 22:11:55 +02:00 |
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Rafael Ravedutti
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c14a6b2186
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Add outputs for uiCA
Signed-off-by: Rafael Ravedutti <rafael.r.ravedutti@fau.de>
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2023-04-05 19:51:09 +02:00 |
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Rafael Ravedutti
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300776f512
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Add outputs for new analyses
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-05 19:48:04 +02:00 |
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Rafael Ravedutti
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4e5fe27c0f
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Add object files for new static analyses
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-05 19:46:05 +02:00 |
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Rafael Ravedutti
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989bec2c7d
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Add first analyses with GROMACS changes
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-05 02:44:50 +02:00 |
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Rafael Ravedutti
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2971ddcc63
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Separate log by hostname and allow to set prefetchers to be used
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-04 21:56:03 +02:00 |
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Rafael Ravedutti
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5341938b60
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Increase cutoff for Argon case
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-04-03 15:06:32 +02:00 |
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Rafael Ravedutti
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039de0be99
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Fix stubbed versions and debug messages
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-30 03:49:57 +02:00 |
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Rafael Ravedutti
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43259eb3cf
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Adjust neighbor lists layout to keep neighbor ids contiguous in memory
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-30 01:57:26 +02:00 |
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Rafael Ravedutti
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3eb7170a65
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Adapt stubbed version for new neighbor lists in GROMACS
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-29 21:54:33 +02:00 |
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Rafael Ravedutti
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59145644e3
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Last changes to 2xnn kernels
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 23:34:07 +02:00 |
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Rafael Ravedutti
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4a460b2c88
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Adjust input files indent in output
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 23:04:11 +02:00 |
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Rafael Ravedutti
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b15aa2f461
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Optimize 4xn kernels
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 23:00:21 +02:00 |
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Rafael Ravedutti
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5c000444a4
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Pre-compute masks for 4xn kernels
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 22:30:30 +02:00 |
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Rafael Ravedutti
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04ade6bcec
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Pre-compute masks for 2xnn kernel with full neighbor-lists
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 19:33:26 +02:00 |
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Rafael Ravedutti
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85f1484449
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Specialize force kernel when there are no masks to be checked
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 18:04:18 +02:00 |
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Rafael Ravedutti
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965fda3879
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Pre-compute masks in the same way as in the master branch
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 17:32:42 +02:00 |
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Rafael Ravedutti
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a86d214c73
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Add working version with old masking
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-28 02:19:46 +02:00 |
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Rafael Ravedutti
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d138f975f6
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Add diagonal checks
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-23 02:17:27 +01:00 |
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Rafael Ravedutti
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296a4c4e01
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Set interaction masks as gromacs does
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-23 00:58:25 +01:00 |
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Rafael Ravedutti
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f5fd3e265a
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Merge branch 'master' of github.com:RRZE-HPC/MD-Bench
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2023-03-22 13:50:51 +01:00 |
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Rafael Ravedutti
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1fbf9dbdac
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Update skin for argon case
Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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2023-03-22 13:50:42 +01:00 |
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