Fix multiple bugs detected on Windows

Change-Id: Ibcc1bcedcb292a0ec8f05069733adb2d127ddc5e

diff --git a/cmake/gmxManageSimd.cmake b/cmake/gmxManageSimd.cmake
index 5a6d91a0d872ba520ffd28e37d18e71a66fc6eea..4bfbe799c7d53da3672d1813afcb2ef2782d0ffc 100644 (file)
--- a/cmake/gmxManageSimd.cmake
+++ b/cmake/gmxManageSimd.cmake
@@ -332,14 +332,16 @@ if(GMX_ENABLE_AVX512_TESTS AND
     # Since we might be overriding AVX2 architecture flags with the AVX512 flags for the
     # files where it is used, we also check for a flag not to warn about the first (unused) arch.
     # To avoid spamming the user with lots of gromacs tests we just call the CMake flag test directly.
-    foreach(_testflag "-Wno-unused-command-line-argument" "-wd10121")
-        string(REGEX REPLACE "[^a-zA-Z0-9]+" "_" FLAG_ACCEPTED_VARIABLE "${_testflag}_FLAG_ACCEPTED")
-        check_cxx_compiler_flag("${_testflag}" ${FLAG_ACCEPTED_VARIABLE})
-        if(${FLAG_ACCEPTED_VARIABLE})
-            set(CXX_NO_UNUSED_OPTION_WARNING_FLAGS "${_testflag}")
-            break()
-        endif()
-    endforeach(_testflag)
+    if (NOT MSVC)
+        foreach(_testflag "-Wno-unused-command-line-argument" "-wd10121")
+            string(REGEX REPLACE "[^a-zA-Z0-9]+" "_" FLAG_ACCEPTED_VARIABLE "${_testflag}_FLAG_ACCEPTED")
+            check_cxx_compiler_flag("${_testflag}" ${FLAG_ACCEPTED_VARIABLE})
+            if(${FLAG_ACCEPTED_VARIABLE})
+                set(CXX_NO_UNUSED_OPTION_WARNING_FLAGS "${_testflag}")
+                break()
+            endif()
+        endforeach(_testflag)
+    endif()
 endif()
 
 # By default, 32-bit windows cannot pass SIMD (SSE/AVX) arguments in registers,

diff --git a/cmake/gmxTestCXX11.cmake b/cmake/gmxTestCXX11.cmake
index 2e02ffba742cc6901f7bc2e1d2aa5a3090638e58..9a2b296813491851cdc3e5183d634557baedea9b 100644 (file)
--- a/cmake/gmxTestCXX11.cmake
+++ b/cmake/gmxTestCXX11.cmake
@@ -46,7 +46,7 @@ function(GMX_TEST_CXX11 CXX11_CXX_FLAG_NAME STDLIB_CXX_FLAG_NAME STDLIB_LIBRARIE
     # First check that the compiler is OK, and find the appropriate flag.
 
     if(WIN32 AND NOT MINGW)
-        set(CXX11_CXX_FLAG "/Qstd=c++11")
+        set(CXX11_CXX_FLAG "/std:c++14 /Zc:__cplusplus")
     elseif(CYGWIN)
         set(CXX11_CXX_FLAG "-std=gnu++11") #required for strdup
     else()

diff --git a/docs/install-guide/index.rst b/docs/install-guide/index.rst
index a0bee47c968eb6bf10e5f92dc476646d54bd2730..bdd61c3ef11b272d23b471c815b6958796ddea45 100644 (file)
--- a/docs/install-guide/index.rst
+++ b/docs/install-guide/index.rst
@@ -117,7 +117,7 @@ compiler versions are
 * GNU (gcc) 4.8.1
 * Intel (icc) 17.0.1
 * LLVM (clang) 3.3
-* Microsoft (MSVC) 2017
+* Microsoft (MSVC) 2017 (C++14 is used)
 
 Other compilers may work (Cray, Pathscale, older clang) but do
 not offer competitive performance. We recommend against PGI because

diff --git a/src/gromacs/CMakeLists.txt b/src/gromacs/CMakeLists.txt
index b2ee7eb1664bf396cbb1c2afbc2e236155a3ad23..b305b92326bf45e85b5baac028c4ba3d9d0080a9 100644 (file)
--- a/src/gromacs/CMakeLists.txt
+++ b/src/gromacs/CMakeLists.txt
@@ -248,7 +248,9 @@ check_cxx_compiler_flag("-Wno-unused -Wno-unused-parameter" HAS_NO_UNUSED)
 check_cxx_compiler_flag(-Wno-missing-declarations HAS_NO_MISSING_DECL)
 check_cxx_compiler_flag(-Wno-missing-prototypes HAS_NO_MISSING_PROTO)
 check_cxx_compiler_flag(/wd4101 HAS_NO_MSVC_UNUSED)
-check_cxx_compiler_flag(-wd1419 HAS_DECL_IN_SOURCE)
+if (NOT MSVC)
+    check_cxx_compiler_flag(-wd1419 HAS_DECL_IN_SOURCE)
+endif()
 if (HAS_NO_UNUSED)
     target_compile_options(libgromacs_generated PRIVATE "-Wno-unused;-Wno-unused-parameter")
 endif()
@@ -312,6 +314,7 @@ if (CMAKE_CXX_COMPILER_ID STREQUAL "MSVC")
      /wd28199 #uninitialized memory
      # For compile time constant (e.g. templates) the following warnings have flase postives
      /wd6239  #(<non-zero> && <expr>)
+     /wd6240  #(<expr> && <non-zero>)
      /wd6294  #Ill-defined for-loop
      /wd6326  #comparison of constant with other constant
      /wd28020 #expression involving paramter is not true

diff --git a/src/gromacs/awh/grid.cpp b/src/gromacs/awh/grid.cpp
index 737b31f4f2268354a3f5c19a055989ffbfb56526..6cebf587febaaf5a17996ffc184263594b2fa042 100644 (file)
--- a/src/gromacs/awh/grid.cpp
+++ b/src/gromacs/awh/grid.cpp
@@ -208,7 +208,6 @@ void linearArrayIndexToMultiDim(int indexLinear, int numDimensions, const awh_iv
     {
         int stride = 1;
 
-        /* Workaround for bug in clang */
         for (int k = d + 1; k < numDimensions; k++)
         {
             stride *= numPointsDim[k];

diff --git a/src/gromacs/awh/tests/bias.cpp b/src/gromacs/awh/tests/bias.cpp
index 84fa8bf22d6db2971ad17200dbcc3fc22818da2c..0a6ad40daadc407a07da92c904b36b91fdc490f7 100644 (file)
--- a/src/gromacs/awh/tests/bias.cpp
+++ b/src/gromacs/awh/tests/bias.cpp
@@ -65,6 +65,15 @@ namespace test
  */
 struct AwhTestParameters
 {
+    AwhTestParameters() = default;
+    //!Move constructor
+    AwhTestParameters(AwhTestParameters &&o) noexcept : beta(o.beta), awhDimParams(o.awhDimParams),
+                                                        awhBiasParams(o.awhBiasParams), awhParams(o.awhParams),
+                                                        dimParams(std::move(o.dimParams))
+    {
+        awhBiasParams.dimParams = &awhDimParams;
+        awhParams.awhBiasParams = &awhBiasParams;
+    }
     double                 beta;          //!< 1/(kB*T)
 
     AwhDimParams           awhDimParams;  //!< Dimension parameters pointed to by \p awhBiasParams

diff --git a/src/gromacs/ewald/pme-solve.cu b/src/gromacs/ewald/pme-solve.cu
index 54cceab536caf938bb9949930645366bb146acc2..b163ddb3a84c9e069c4cb3f034f1cd1ee9dbd458 100644 (file)
--- a/src/gromacs/ewald/pme-solve.cu
+++ b/src/gromacs/ewald/pme-solve.cu
@@ -43,6 +43,8 @@
 
 #include <cassert>
 
+#include <math_constants.h>
+
 #include "gromacs/gpu_utils/cuda_arch_utils.cuh"
 
 #include "pme.cuh"
@@ -203,7 +205,7 @@ __global__ void pme_solve_kernel(const struct PmeGpuCudaKernelParams kernelParam
             const float m2k        = mhxk * mhxk + mhyk * mhyk + mhzk * mhzk;
             assert(m2k != 0.0f);
             //TODO: use LDG/textures for gm_splineValue
-            float       denom = m2k * float(M_PI) * kernelParams.current.boxVolume * gm_splineValueMajor[kMajor] * gm_splineValueMiddle[kMiddle] * gm_splineValueMinor[kMinor];
+            float       denom = m2k * float(CUDART_PI_F) * kernelParams.current.boxVolume * gm_splineValueMajor[kMajor] * gm_splineValueMiddle[kMiddle] * gm_splineValueMinor[kMinor];
             assert(isfinite(denom));
             assert(denom != 0.0f);
             const float   tmp1   = expf(-kernelParams.grid.ewaldFactor * m2k);

diff --git a/src/gromacs/gmxpreprocess/pdb2top.cpp b/src/gromacs/gmxpreprocess/pdb2top.cpp
index 9eb8dcba84e1826263077449f88baa0ccf65d1e0..a505465eeb0e62a53a41c972dab092b773c77995 100644 (file)
--- a/src/gromacs/gmxpreprocess/pdb2top.cpp
+++ b/src/gromacs/gmxpreprocess/pdb2top.cpp
@@ -642,25 +642,13 @@ void print_top_mols(FILE *out,
                     const char *title, const char *ffdir, const char *water,
                     int nincl, char **incls, int nmol, t_mols *mols)
 {
-    int   i;
-    char *incl;
 
     if (nincl > 0)
     {
         fprintf(out, "; Include chain topologies\n");
-        for (i = 0; (i < nincl); i++)
+        for (int i = 0; i < nincl; i++)
         {
-            incl = strrchr(incls[i], DIR_SEPARATOR);
-            if (incl == nullptr)
-            {
-                incl = incls[i];
-            }
-            else
-            {
-                /* Remove the path from the include name */
-                incl = incl + 1;
-            }
-            fprintf(out, "#include \"%s\"\n", incl);
+            fprintf(out, "#include \"%s\"\n", gmx::Path::getFilename(incls[i]).c_str());
         }
         fprintf(out, "\n");
     }
@@ -675,7 +663,7 @@ void print_top_mols(FILE *out,
     {
         fprintf(out, "[ %s ]\n", dir2str(d_molecules));
         fprintf(out, "; %-15s %5s\n", "Compound", "#mols");
-        for (i = 0; (i < nmol); i++)
+        for (int i = 0; i < nmol; i++)
         {
             fprintf(out, "%-15s %5d\n", mols[i].name, mols[i].nr);
         }

diff --git a/src/gromacs/gpu_utils/pinning.cu b/src/gromacs/gpu_utils/pinning.cu
index bf140b064752dcceb66fe4367a0c0906621741d3..9aa6caf4e0a40b8d047f7b38b1e6be174b382053 100644 (file)
--- a/src/gromacs/gpu_utils/pinning.cu
+++ b/src/gromacs/gpu_utils/pinning.cu
@@ -54,7 +54,7 @@
 
 namespace gmx
 {
-
+#pragma diag_suppress 177 // No unused attribute which works with both MSVC and NVCC
 //! Is \c ptr aligned on a boundary that is a multiple of \c bytes.
 gmx_unused static inline bool isAligned(const void *ptr, size_t bytes)
 {

diff --git a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_utils.cuh b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_utils.cuh
index 082bab0ac76b69df964eb645808186a2070aa32f..3d0465d71caf222bb25db0087e324f28794aeb0c 100644 (file)
--- a/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_utils.cuh
+++ b/src/gromacs/mdlib/nbnxn_cuda/nbnxn_cuda_kernel_utils.cuh
@@ -60,18 +60,18 @@
 
 /*! \brief Log of the i and j cluster size.
  *  change this together with c_clSize !*/
-static const int          c_clSizeLog2  = 3;
+static const int __device__          c_clSizeLog2  = 3;
 /*! \brief Square of cluster size. */
-static const int          c_clSizeSq    = c_clSize*c_clSize;
+static const int __device__          c_clSizeSq    = c_clSize*c_clSize;
 /*! \brief j-cluster size after split (4 in the current implementation). */
-static const int          c_splitClSize = c_clSize/c_nbnxnGpuClusterpairSplit;
+static const int __device__          c_splitClSize = c_clSize/c_nbnxnGpuClusterpairSplit;
 /*! \brief Stride in the force accumualation buffer */
-static const int          c_fbufStride  = c_clSizeSq;
+static const int __device__          c_fbufStride  = c_clSizeSq;
 /*! \brief i-cluster interaction mask for a super-cluster with all c_numClPerSupercl=8 bits set */
-static const unsigned     superClInteractionMask = ((1U << c_numClPerSupercl) - 1U);
+static const unsigned __device__     superClInteractionMask = ((1U << c_numClPerSupercl) - 1U);
 
-static const float        c_oneSixth    = 0.16666667f;
-static const float        c_oneTwelveth = 0.08333333f;
+static const float __device__        c_oneSixth    = 0.16666667f;
+static const float __device__        c_oneTwelveth = 0.08333333f;
 
 
 /*! Convert LJ sigma,epsilon parameters to C6,C12. */

diff --git a/src/gromacs/utility/bitmask.h b/src/gromacs/utility/bitmask.h
index 1b3fe93f82f068b81f8a87809c7ef1b5544deb38..cfae126c940f70b567b510e52a549398fcd5d832 100644 (file)
--- a/src/gromacs/utility/bitmask.h
+++ b/src/gromacs/utility/bitmask.h
@@ -147,7 +147,7 @@ inline static void bitmask_init_low_bits(gmx_bitmask_t* m, int b)
 {
     memset(m->data(), 255, b/64*8);
     (*m)[b/64] = (static_cast<uint64_t>(1) << (b%64)) - 1;
-    memset(&(*m)[b/64+1], 0, (BITMASK_ALEN-b/64-1)*8);
+    memset(m->data()+(b/64+1), 0, (BITMASK_ALEN-b/64-1)*8);
 }
 
 inline static bool bitmask_is_set(gmx_bitmask_t m, int b)