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move openmp directive in Ewald.cpp line 1499.Results in about 1 secon… C/C++ CI #1717: Commit bb01152 pushed by roryslange
September 15, 2024 16:32 32s rory_ewald
rory_ewald
September 15, 2024 16:32 32s
Remove unneeded GPU variable and simplify initialization C/C++ CI #1716: Commit 1dbb53d pushed by LSchwiebert
September 7, 2024 16:43 3m 24s gpu-optimization
gpu-optimization
September 7, 2024 16:43 3m 24s
Small optimization for BoxReciprocalSumsGPU C/C++ CI #1715: Commit c8efcd0 pushed by LSchwiebert
September 7, 2024 16:42 3m 14s gpu-optimization
gpu-optimization
September 7, 2024 16:42 3m 14s
Convert #defines to const variables; change from #pragma once to #ifd… C/C++ CI #1714: Commit f3ff9ba pushed by LSchwiebert
September 3, 2024 16:04 3m 25s gpu-optimization
gpu-optimization
September 3, 2024 16:04 3m 25s
Run BoxReciprocalSums on only charged particles C/C++ CI #1713: Commit 9f7a9c0 pushed by LSchwiebert
September 1, 2024 18:45 3m 44s gpu-optimization
gpu-optimization
September 1, 2024 18:45 3m 44s
Improve comment about mol_charges array C/C++ CI #1712: Commit 417ba24 pushed by LSchwiebert
September 1, 2024 18:45 3m 20s gpu-optimization
gpu-optimization
September 1, 2024 18:45 3m 20s
Refactor code for stable results calculating rotations and displaceme… C/C++ CI #1711: Commit 640e743 pushed by LSchwiebert
August 29, 2024 16:38 3m 25s gpu-optimization
gpu-optimization
August 29, 2024 16:38 3m 25s
Refactor BoxReciprocalSumsGPU to reduce roundoff error C/C++ CI #1710: Commit 25c1d2d pushed by LSchwiebert
August 29, 2024 16:36 3m 21s gpu-optimization
gpu-optimization
August 29, 2024 16:36 3m 21s
Change BoxForceReciprocalGPU implementation to eliminate roundoff C/C++ CI #1709: Commit 7d5721a pushed by LSchwiebert
August 27, 2024 23:57 3m 18s forcerecip-patch
forcerecip-patch
August 27, 2024 23:57 3m 18s
Merge pull request #521 from GOMC-WSU/MP-Flags C/C++ CI #1708: Commit ff3f67a pushed by LSchwiebert
August 27, 2024 13:26 3m 17s forcerecip-patch
forcerecip-patch
August 27, 2024 13:26 3m 17s
Refactor BoxForceReciprocalGPU to eliminate roundoff on summing parti… C/C++ CI #1707: Commit 5601d69 pushed by LSchwiebert
August 25, 2024 18:32 3m 35s gpu-optimization
gpu-optimization
August 25, 2024 18:32 3m 35s
Update warning message for duplicated dihedrals C/C++ CI #1706: Commit a3a7c1c pushed by LSchwiebert
August 24, 2024 21:31 3m 21s duplicate-dihedral
duplicate-dihedral
August 24, 2024 21:31 3m 21s
Update new warning messages C/C++ CI #1705: Commit 0dd9bcd pushed by LSchwiebert
August 24, 2024 01:38 3m 24s duplicate-dihedral
duplicate-dihedral
August 24, 2024 01:38 3m 24s
Enhance patch to print filename in warnings C/C++ CI #1704: Commit 34c80ab pushed by LSchwiebert
August 23, 2024 23:35 3m 24s duplicate-dihedral
duplicate-dihedral
August 23, 2024 23:35 3m 24s
Also check for duplicate Bonds, Angles, etc. and minor code cleanup C/C++ CI #1703: Commit 61d0398 pushed by LSchwiebert
August 21, 2024 17:44 3m 20s duplicate-dihedral
duplicate-dihedral
August 21, 2024 17:44 3m 20s
Improve variable naming for VirialRecipGPU function C/C++ CI #1702: Commit 0fc01d7 pushed by LSchwiebert
August 19, 2024 14:12 3m 25s gpu-optimization
gpu-optimization
August 19, 2024 14:12 3m 25s
Only copy particleCharge array once and minor code cleanup C/C++ CI #1701: Commit 5ff5ab6 pushed by LSchwiebert
August 13, 2024 19:41 3m 25s gpu-optimization
gpu-optimization
August 13, 2024 19:41 3m 25s
Change thread and block size calculations C/C++ CI #1700: Commit 5afbe8f pushed by LSchwiebert
August 12, 2024 02:37 3m 27s gpu-optimization
gpu-optimization
August 12, 2024 02:37 3m 27s
Allocate gpu_particleKind and gpu_particleMol only once C/C++ CI #1699: Commit e2af916 pushed by LSchwiebert
August 12, 2024 02:04 3m 21s gpu-optimization
gpu-optimization
August 12, 2024 02:04 3m 21s
Reduce memory allocations for VirialReciprocalGPU C/C++ CI #1698: Commit 381b4e3 pushed by LSchwiebert
August 9, 2024 14:38 3m 21s gpu-optimization
gpu-optimization
August 9, 2024 14:38 3m 21s
Generate error instead of warning if duplicates have different parame… C/C++ CI #1697: Commit 02bfcf6 pushed by LSchwiebert
August 8, 2024 19:45 3m 30s duplicate-dihedral
duplicate-dihedral
August 8, 2024 19:45 3m 30s
Remove duplicate dihedrals with the same periodicity and issue a warning C/C++ CI #1696: Commit 6b2a8ea pushed by LSchwiebert
August 7, 2024 16:02 5m 35s duplicate-dihedral
duplicate-dihedral
August 7, 2024 16:02 5m 35s
Fix grammar in comment C/C++ CI #1695: Commit 124ff98 pushed by LSchwiebert
August 7, 2024 15:20 3m 24s duplicate-dihedral
duplicate-dihedral
August 7, 2024 15:20 3m 24s
Merge pull request #521 from GOMC-WSU/MP-Flags C/C++ CI #1694: Commit ff3f67a pushed by LSchwiebert
August 6, 2024 16:23 3m 27s duplicate-dihedral
duplicate-dihedral
August 6, 2024 16:23 3m 27s
Format per clang-format rules C/C++ CI #1693: Commit 14cfbcd pushed by LSchwiebert
August 5, 2024 01:33 3m 27s gpu-optimization
gpu-optimization
August 5, 2024 01:33 3m 27s