Updates to build on Windows with Visual Studio

CMakeLists.txt

@@ -63,6 +63,7 @@ if(NOT GOMC_ASAN)
        set(CMAKE_CLANG_COMP_FLAGS ${CMAKE_CLANG_COMP_FLAGS} ${OpenMP_CXX_FLAGS})
        set(CMAKE_CLANG_CUDA_COMP_FLAGS ${CMAKE_CLANG_CUDA_COMP_FLAGS} "SHELL:-Xcompiler ${OpenMP_CXX_FLAGS}")
        set(CMAKE_CLANG_LINK_FLAGS ${CMAKE_CLANG_LINK_FLAGS} ${OpenMP_CXX_FLAGS})
+	   set(CMAKE_MSVC_OPENMP_FLAGS "/openmp:llvm")
     endif()
 endif()
 
@@ -93,12 +94,12 @@ elseif ("${CMAKE_CXX_COMPILER_ID}" MATCHES "Clang")
     set(CMAKE_GPU_COMP_FLAGS "${CMAKE_CLANG_CUDA_COMP_FLAGS}")
     set(CMAKE_LINK_FLAGS "${CMAKE_CLANG_LINK_FLAGS}")
 elseif ("${CMAKE_CXX_COMPILER_ID}" MATCHES "MSVC")
-    set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} /D_DEBUG /MTd /Zi /Ob0 /Od /RTC1")
-    set(CMAKE_CXX_FLAGS_DEBUG_INIT "${CMAKE_CXX_FLAGS_DEBUG_INIT} /D_DEBUG /MTd /Zi /Ob0 /Od /RTC1")
-    set(CMAKE_CXX_FLAGS_MINSIZEREL_INIT "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} /MT /O1 /Ob1 /D NDEBUG")
-    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} /MT /O2 /Ob2 /D NDEBUG")
-    set(CMAKE_CXX_FLAGS_RELEASE_INIT "${CMAKE_CXX_FLAGS_RELEASE_INIT} /MT /O2 /Ob2 /D NDEBUG")
-    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT "${CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT} /MT /Zi /O2 /Ob1 /D NDEBUG")
+    set(CMAKE_CXX_FLAGS_DEBUG "${CMAKE_CXX_FLAGS_DEBUG} ${CMAKE_MSVC_OPENMP_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1")
+    set(CMAKE_CXX_FLAGS_DEBUG_INIT "${CMAKE_CXX_FLAGS_DEBUG_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /D DEBUG /MTd /Zi /Ob0 /Od /RTC1")
+    set(CMAKE_CXX_FLAGS_MINSIZEREL_INIT "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O1 /Ob1 /D NDEBUG")
+    set(CMAKE_CXX_FLAGS_RELEASE "${CMAKE_CXX_FLAGS_MINSIZEREL_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /Ob2 /D NDEBUG")
+    set(CMAKE_CXX_FLAGS_RELEASE_INIT "${CMAKE_CXX_FLAGS_RELEASE_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /O2 /Ob2 /D NDEBUG")
+    set(CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT "${CMAKE_CXX_FLAGS_RELWITHDEBINFO_INIT} ${CMAKE_MSVC_OPENMP_FLAGS} /MT /Zi /O2 /Ob1 /D NDEBUG")
 endif()
 
 # Set Source and Header files

README.md

@@ -41,11 +41,11 @@ To cite GOMC project, please cite the following papers:
 2.  Set the Source Folder to the GOMC root folder.
 3.  Set the Build Folder to your build folder.
 4.  Click Configure, select your compiler/environment.
-5.  Wait for CMake to finish the configuration.
-6.  Click Configure again and click Generate.
-7.  If your version of CUDA is older than CUDA 11, download the [CUB library](https://nvlabs.github.io/cub/download_cub.html).
-8.  If your version of CUDA is older than CUDA 11, extract the CUB library and copy the "cub" folder from the CUB library into the "lib" folder inside the GOMC directory.
-9.  Open the CMake-generated project/solution etc. in the desired IDE (e.g., Visual Studio).
+5.  Wait for CMake to finish creating the configuration.
+6.  Click Generate.
+7.  If building GPU executables and the CUDA version is older than CUDA 11, download the [CUB library](https://nvlabs.github.io/cub/download_cub.html).
+8.  If building GPU executables and the CUDA version is older than CUDA 11, extract the CUB library and copy the "cub" folder from the CUB library into the "lib" folder inside the GOMC directory.
+9.  Open the CMake-generated project/solution file, located in your Build Folder, in the desired IDE (e.g., Visual Studio).
 10. Using the solution in the IDE, 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 added to the PATH environment variable.

lib/BasicTypes.h

@@ -8,6 +8,7 @@ along with this program, also can be found at
 #ifndef BASIC_TYPES_H
 #define BASIC_TYPES_H
 
+#define _USE_MATH_DEFINES
 #include <cmath>
 #include <cstddef>
 #include <fstream>

lib/GeomLib.h

@@ -11,13 +11,12 @@ along with this program, also can be found at
 // Standard way to get pi constant on most platforms
 // Needs to be defined _before_ including cmath
 // so that the PI constants come from cmath
-#define _USE_MATH_DEFINES
-
-#include <cmath>  //For sqrt, fabs, M_PI
-#include <limits> //for double limits
+//#define _USE_MATH_DEFINES
+//#include <cmath>  //For sqrt, fabs, M_PI
 
 #include "BasicTypes.h" //For uint, XYZ
 #include "XYZArray.h"
+#include <limits> //for double limits
 
 /////////////////////////////////////////////////////////////
 //  DEFINES  //
@@ -30,6 +29,10 @@ along with this program, also can be found at
 #define M_PI                                                                   \
   3.14159265358979323846264338327950288419716939937510582097494459230781640629
 #endif
+#ifndef M_1_PI
+// Reciprocal of PI:
+#define M_1_PI 1.0 / M_PI
+#endif
 #ifndef M_PI_2
 // From Mathematica:
 // N[Pi/2, 75]
@@ -40,6 +43,9 @@ along with this program, also can be found at
 #define M_PI_4                                                                 \
   0.785398163397448309615660845819875721049292349843776455243736148076954101572
 #endif
+#ifndef M_2_SQRTPI
+#define M_2_SQRTPI 2.0 / std::sqrt(M_PI)
+#endif
 
 #define DEG_TO_RAD (M_PI / 180.0)
 #define RAD_TO_DEG (180.0 * M_1_PI) // Same as 180/PI

lib/NumLib.h

@@ -9,7 +9,6 @@ along with this program, also can be found at
 #define NUMERIC_LIB_H
 
 #include "BasicTypes.h" //For uint, XYZ
-#include <cmath>
 #include <iostream>
 #include <limits> //for double limits
 #include <vector> //for vector average
@@ -196,7 +195,8 @@ inline double POW(const double d2, const double d4, const double d6, uint e) {
 // Class to define the function used in Zbrent
 class Exp6Fun {
 public:
-  Exp6Fun(const double a, const double s) : sigma(s), alpha(a) {}
+  Exp6Fun(const float a, const float s, const float r = 0.0) : sigma(s),
+      alpha(a), rmin(r) {}
   virtual ~Exp6Fun(){};
   virtual float operator()(float x) = 0;
 
@@ -216,7 +216,7 @@ class RminFun : public Exp6Fun {
 
 class RmaxFun : public Exp6Fun {
 public:
-  RmaxFun(double a, double s, double r) : Exp6Fun(a, s) { rmin = r; }
+  RmaxFun(double a, double s, double r) : Exp6Fun(a, s, r) {}
   virtual ~RmaxFun(){};
   virtual float operator()(float x) {
     double rep = (-1.0 / rmin) * exp(alpha * (1.0 - x / rmin));

lib/VectorLib.h

@@ -43,7 +43,7 @@ template <typename T> T *TransferInto(T *array, const std::vector<T> &vec) {
 // overloaded because vector<bool> is a lie and copy may not be supported
 inline bool *transfer(const std::vector<bool> &vec) {
   bool *array = new bool[vec.size()];
-  for (unsigned int i = 0; i < vec.size(); ++i) {
+  for (size_t i = 0; i < vec.size(); ++i) {
     array[i] = vec[i];
   }
   return array;

src/CheckpointSetup.cpp

@@ -103,7 +103,7 @@ void CheckpointSetup::SetCheckpointData(bool &parallelTemperingIsEnabled,
 void CheckpointSetup::SetStepNumber() { startStepRef = chkObj.stepNumber; }
 
 void CheckpointSetup::SetTrueStepNumber() {
-  printf("%-40s %-lu \n", "Info: Loading true step from checkpoint",
+  printf("%-40s %-l64u \n", "Info: Loading true step from checkpoint",
          chkObj.trueStepNumber);
   trueStepRef = chkObj.trueStepNumber;
 }

src/ConfigSetup.cpp

@@ -442,7 +442,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeBox(idx, b);
         sys.intraTargetedSwapCollection.AddsubVolumeBox(idx, b);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 2 values for SubVolumeBox, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);
@@ -457,7 +457,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeCenter(idx, temp);
         sys.intraTargetedSwapCollection.AddsubVolumeCenter(idx, temp);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 4 values for SubVolumeCenter, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);
@@ -468,7 +468,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumePBC(idx, line[2]);
         sys.intraTargetedSwapCollection.AddsubVolumePBC(idx, line[2]);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 2 values for SubVolumePBC, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);
@@ -483,7 +483,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeAtomList(idx, temp);
         sys.intraTargetedSwapCollection.AddsubVolumeAtomList(idx, temp);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected atleast 3 values for SubVolumeCenterList, but "
                "received",
                line.size() - 1);
@@ -499,7 +499,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeDimension(idx, temp);
         sys.intraTargetedSwapCollection.AddsubVolumeDimension(idx, temp);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 4 values for SubVolumeDim, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);
@@ -515,7 +515,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeResKind(idx, temp);
         sys.intraTargetedSwapCollection.AddsubVolumeResKind(idx, temp);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected atleast 2 values for SubVolumeResidueKind, but "
                "received",
                line.size() - 1);
@@ -528,7 +528,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeSwapType(idx, isRigid);
         sys.intraTargetedSwapCollection.AddsubVolumeSwapType(idx, isRigid);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 2 values for SubVolumeRigidSwap, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);
@@ -544,7 +544,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeChemPot(idx, resName, value,
                                                        isFugacity);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 3 values for SubVolumeChemPot, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);
@@ -558,7 +558,7 @@ void ConfigSetup::Init(const char *fileName, MultiSim const *const &multisim) {
         sys.targetedSwapCollection.AddsubVolumeChemPot(idx, resName, value,
                                                        isFugacity);
       } else {
-        printf("%-40s %-lu !\n",
+        printf("%-40s %-zu !\n",
                "ERROR: Expected 3 values for SubVolumeFugacity, but received",
                line.size() - 1);
         exit(EXIT_FAILURE);

src/ConfigSetup.h

@@ -645,7 +645,7 @@ struct TargetSwapCollection {
         (std::find(newKind.begin(), newKind.end(), "All") != newKind.end());
     if (selectedAll) {
       if (newKind.size() > 1) {
-        printf("Warning: %lu additional residue kinds were defined for "
+        printf("Warning: %zu additional residue kinds were defined for "
                "subVolume index %d, while using all residues!\n",
                newKind.size() - 1, subVIdx);
         printf(

src/Coordinates.cpp

@@ -7,9 +7,7 @@ along with this program, also can be found at
 ********************************************************************************/
 #include "Coordinates.h"
 
-#include <algorithm> //For copy
 #include <cassert>
-#include <cmath>
 
 #include "TransformMatrix.h"
 

src/DCDlib.cpp

@@ -200,7 +200,7 @@ OFF_T NAMD_seek(int file, OFF_T offset, int whence) {
   if (whence == SEEK_SET && retval != offset) {
     char buf[256];
     sprintf(buf,
-            "seek failed while writing DCD file: SEEK_SET %ld returned %ld\n",
+            "seek failed while writing DCD file: SEEK_SET %lld returned %lld\n",
             offset, retval);
     NAMD_die(buf);
   }

src/Random123Wrapper.h

@@ -8,6 +8,10 @@ along with this program, also can be found at
 #ifndef RANDOM123_WRAPPER_H
 #define RANDOM123_WRAPPER_H
 
+#ifdef _MSC_VER
+#define R123_NO_SINCOS 1
+#endif
+
 #include "BasicTypes.h"
 #include "Random123/philox.h"
 typedef r123::Philox4x64 RNG;

src/TransformMatrix.h

@@ -9,8 +9,6 @@ along with this program, also can be found at
 #define TRANSFORM_MATRIX_H
 
 #include "BasicTypes.h"
-#define _USE_MATH_DEFINES
-#include <cmath> //cos and sin
 
 class TransformMatrix;
 typedef TransformMatrix RotationMatrix;

src/moves/IntraTargetedSwap.h

@@ -663,7 +663,7 @@ void IntraTargetedSwap::PrintIntraTargetedSwapInfo() {
              tsp.subVolumeIdx);
       printf("%-40s %d \n", "      SubVolume Box:", b);
       if (tsp.calcSubVolCenter) {
-        printf("%-40s Using %lu defined atom indexes \n",
+        printf("%-40s Using %zu defined atom indexes \n",
                "      Calculating subVolume center:", tsp.atomList.size());
         int max = *std::max_element(tsp.atomList.begin(), tsp.atomList.end());
         if (max >= (int)coordCurrRef.Count()) {

src/moves/TargetedSwap.h

@@ -809,7 +809,7 @@ void TargetedSwap::PrintTargetedSwapInfo() {
              tsp.subVolumeIdx);
       printf("%-40s %d \n", "      SubVolume Box:", b);
       if (tsp.calcSubVolCenter) {
-        printf("%-40s Using %lu defined atom indexes \n",
+        printf("%-40s Using %zu defined atom indexes \n",
                "      Calculating subVolume center:", tsp.atomList.size());
         int max = *std::max_element(tsp.atomList.begin(), tsp.atomList.end());
         if (max >= (int)coordCurrRef.Count()) {