Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Fix issue #377 Make Multiparticle reversible #412

Merged
merged 22 commits into from
Feb 8, 2022
Merged

Fix issue #377 Make Multiparticle reversible #412

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
22 commits
Select commit Hold shift + click to select a range
401ddcc
Fix #377 to make MultiParticle move reversible
LSchwiebert Oct 30, 2021
fc974f1
Add Key value to MP move
LSchwiebert Oct 31, 2021
f32d315
Fix #383 to resolve warnings and errors for Windows compiles
LSchwiebert Nov 3, 2021
4c0b295
Merge branch 'development' of https://github.com/GOMC-WSU/GOMC into m…
LSchwiebert Nov 4, 2021
561eedb
Merge branch 'development' of https://github.com/GOMC-WSU/GOMC into m…
LSchwiebert Nov 6, 2021
5ffd03b
Fix #377 MultiParticle move on the GPU
LSchwiebert Nov 13, 2021
6588ed4
Fix #377 Correct step number when not restarting
LSchwiebert Nov 13, 2021
986ecb4
More consistent variable naming
LSchwiebert Nov 14, 2021
2245193
Remove old commented code from random123 functions
LSchwiebert Nov 14, 2021
9bcc6c6
Small Code Improvements
LSchwiebert Nov 27, 2021
bd28094
Merge branch 'development' of https://github.com/GOMC-WSU/GOMC into m…
LSchwiebert Dec 10, 2021
6038300
Minor improvements to MultiParticle.h
LSchwiebert Dec 11, 2021
24fb3cf
Small improvements to MP code
LSchwiebert Dec 11, 2021
c722f39
Fix OpenMP for CalcTransform
LSchwiebert Dec 15, 2021
8ec6a68
Refinements to MP move error messages and comments
LSchwiebert Dec 30, 2021
579e952
Improve warning message
LSchwiebert Dec 31, 2021
0c6bb86
More accurate comment for omp critical sections
LSchwiebert Jan 5, 2022
a5c9c76
Reset Random123 version 1.14 files that were pushed accidentally
LSchwiebert Jan 13, 2022
1ef1ccb
Refactor Random123Wrapper class
LSchwiebert Jan 23, 2022
c33b55d
Update CMake CUDA flags to build code for Ampere architectures
LSchwiebert Feb 1, 2022
d4f0cdf
Refactor Random123 Wrapper and change to support OpenMP
LSchwiebert Feb 1, 2022
83e2153
Fix #377: Update comment for clarity
LSchwiebert Feb 1, 2022
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
8 changes: 4 additions & 4 deletions CMake/GOMCCUDASetup.cmake
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -43,7 +43,7 @@ if(ENSEMBLE_GPU_NVT)
set_target_properties(GPU_NVT PROPERTIES
CUDA_SEPARABLE_COMPILATION ON
OUTPUT_NAME ${GPU_NVT_name}
CUDA_ARCHITECTURES 35 60 70
CUDA_ARCHITECTURES "35;60;70;80"
COMPILE_FLAGS "${GPU_NVT_flags}")
if (CMAKE_BUILD_TYPE STREQUAL "Debug")
message("-- Debug build type detected, GPU_NVT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
Expand All @@ -63,7 +63,7 @@ if(ENSEMBLE_GPU_GEMC)
set_target_properties(GPU_GEMC PROPERTIES
CUDA_SEPARABLE_COMPILATION ON
OUTPUT_NAME ${GPU_GE_name}
CUDA_ARCHITECTURES 35 60 70
CUDA_ARCHITECTURES "35;60;70;80"
COMPILE_FLAGS "${GPU_GE_flags}")
if (CMAKE_BUILD_TYPE STREQUAL "Debug")
message("-- Debug build type detected, GPU_GEMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
Expand All @@ -83,7 +83,7 @@ if(ENSEMBLE_GPU_GCMC)
set_target_properties(GPU_GCMC PROPERTIES
CUDA_SEPARABLE_COMPILATION ON
OUTPUT_NAME ${GPU_GC_name}
CUDA_ARCHITECTURES 35 60 70
CUDA_ARCHITECTURES "35;60;70;80"
COMPILE_FLAGS "${GPU_GC_flags}")
if (CMAKE_BUILD_TYPE STREQUAL "Debug")
message("-- Debug build type detected, GPU_GCMC setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
Expand All @@ -103,7 +103,7 @@ if(ENSEMBLE_GPU_NPT)
set_target_properties(GPU_NPT PROPERTIES
CUDA_SEPARABLE_COMPILATION ON
OUTPUT_NAME ${GPU_NPT_name}
CUDA_ARCHITECTURES 35 60 70
CUDA_ARCHITECTURES "35;60;70;80"
COMPILE_FLAGS "${GPU_NPT_flags}")
if (CMAKE_BUILD_TYPE STREQUAL "Debug")
message("-- Debug build type detected, GPU_NPT setting CUDA_RESOLVE_DEVICE_SYMBOLS ON")
Expand Down
2 changes: 2 additions & 0 deletions src/GPU/ConstantDefinitionsCUDAKernel.cu
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -131,6 +131,7 @@ void InitCoordinatesCUDA(VariablesCUDA *vars, uint atomNumber,
CUMALLOC((void**) &vars->gpu_mTorquex, maxMolNumber * sizeof(double));
CUMALLOC((void**) &vars->gpu_mTorquey, maxMolNumber * sizeof(double));
CUMALLOC((void**) &vars->gpu_mTorquez, maxMolNumber * sizeof(double));
CUMALLOC((void**) &vars->gpu_inForceRange, maxMolNumber * sizeof(int));
CUMALLOC((void**) &vars->gpu_aForceRecx, atomNumber * sizeof(double));
CUMALLOC((void**) &vars->gpu_aForceRecy, atomNumber * sizeof(double));
CUMALLOC((void**) &vars->gpu_aForceRecz, atomNumber * sizeof(double));
Expand Down Expand Up @@ -361,6 +362,7 @@ void DestroyCUDAVars(VariablesCUDA *vars)
CUFREE(vars->gpu_mTorquex);
CUFREE(vars->gpu_mTorquey);
CUFREE(vars->gpu_mTorquez);
CUFREE(vars->gpu_inForceRange);
CUFREE(vars->gpu_aForceRecx);
CUFREE(vars->gpu_aForceRecy);
CUFREE(vars->gpu_aForceRecz);
Expand Down
Loading