From df6f22306ddb9a891542d090d71744ee57bfe315 Mon Sep 17 00:00:00 2001 From: msoroush Date: Fri, 25 Oct 2019 13:58:52 -0400 Subject: [PATCH 1/2] Disable the GPU for this branch, until we complete the GPU implementation --- CMakeLists.txt | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 90bfa2619..2b2379e80 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -29,10 +29,10 @@ set(ENSEMBLE_NVT ON CACHE BOOL "Build NVT version") set(ENSEMBLE_GEMC ON CACHE BOOL "Build GEMC version") set(ENSEMBLE_GCMC ON CACHE BOOL "Build GCMC version") set(ENSEMBLE_NPT ON CACHE BOOL "Build NPT version") -set(ENSEMBLE_GPU_NVT ON CACHE BOOL "Build GPU NVT version") -set(ENSEMBLE_GPU_GEMC ON CACHE BOOL "Build GPU GEMC version") -set(ENSEMBLE_GPU_GCMC ON CACHE BOOL "Build GPU GCMC version") -set(ENSEMBLE_GPU_NPT ON CACHE BOOL "Build GPU NPT version") +set(ENSEMBLE_GPU_NVT OFF CACHE BOOL "Build GPU NVT version") +set(ENSEMBLE_GPU_GEMC OFF CACHE BOOL "Build GPU GEMC version") +set(ENSEMBLE_GPU_GCMC OFF CACHE BOOL "Build GPU GCMC version") +set(ENSEMBLE_GPU_NPT OFF CACHE BOOL "Build GPU NPT version") #enable config header configure_file( From 26aa219e068d77c19580731025e2e333f7b97a8b Mon Sep 17 00:00:00 2001 From: msoroush Date: Mon, 25 Nov 2019 10:16:41 -0500 Subject: [PATCH 2/2] merge development into FreeEnergy branch to apply fixes to the issues #148 and #149. --- README.md | 6 ++++-- src/EwaldCached.cpp | 1 - 2 files changed, 4 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index e9877360a..c03e65776 100644 --- a/README.md +++ b/README.md @@ -48,8 +48,10 @@ To cite GOMC project, please use [GOMC SoftwareX paper](https://www.sciencedirec 4. Click configure, select your compiler/environment 5. Wait for CMake to finish the configuration. 6. Click configure again and click generate. - 7. Open the CMake-generated project/solution etc. to the desired IDE (e.g Visual Studio). - 8. Using the solution in the IDE of choice build GOMC per the IDE's standard release compilation/executable generation methods. + 7. Download [CUB library](https://nvlabs.github.io/cub/download_cub.html) + 8. Extract CUB library and copy the "cub" folder from CUB library into "lib" folder inside GOMC directory. + 9. Open the CMake-generated project/solution etc. to the desired IDE (e.g Visual Studio). + 10. Using the solution in the IDE of choice build GOMC per the IDE's standard release compilation/executable generation methods. NOTES: You can also use CMake from the Windows command line if its directory is diff --git a/src/EwaldCached.cpp b/src/EwaldCached.cpp index 0fab5961a..1dd91503e 100644 --- a/src/EwaldCached.cpp +++ b/src/EwaldCached.cpp @@ -474,7 +474,6 @@ void EwaldCached::backupMolCache() exgMolCache(); #else uint m; - #ifdef _OPENMP #pragma omp parallel for private(m) #endif