Merge pull request GOMC-WSU#3 from GOMC-WSU/FreeEnergy

Merging GOMC-WSU/GOMC:FreeEnergy Into go2432:MPIPT
HamiedAsadi · Nov 26, 2019 · d3930f4 · d3930f4
2 parents c2803ce + 26aa219
commit d3930f4
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Showing 3 changed files with 8 additions and 7 deletions.
diff --git 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")
 
 
 ########################  MPI   ##################################

diff --git 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
@@ -474,7 +474,6 @@ void EwaldCached::backupMolCache()
   exgMolCache();
 #else
   uint m;
-
 #ifdef _OPENMP
   #pragma omp parallel for private(m)
 #endif
-Original file line number
+Diff line change
@@ Expand Up / @@ -474,7 +474,6 @@ void EwaldCached::backupMolCache() @@
       exgMolCache();
     #else
       uint m;
     #ifdef _OPENMP
       #pragma omp parallel for private(m)
     #endif
@@ Expand Down @@