Change-Id: Ibcc1bcedcb292a0ec8f05069733adb2d127ddc5e
# 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.
# 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,
endif()
# By default, 32-bit windows cannot pass SIMD (SSE/AVX) arguments in registers,
# First check that the compiler is OK, and find the appropriate flag.
if(WIN32 AND NOT MINGW)
# 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()
elseif(CYGWIN)
set(CXX11_CXX_FLAG "-std=gnu++11") #required for strdup
else()
* GNU (gcc) 4.8.1
* Intel (icc) 17.0.1
* LLVM (clang) 3.3
* GNU (gcc) 4.8.1
* Intel (icc) 17.0.1
* LLVM (clang) 3.3
+* 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
Other compilers may work (Cray, Pathscale, older clang) but do
not offer competitive performance. We recommend against PGI because
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(-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()
if (HAS_NO_UNUSED)
target_compile_options(libgromacs_generated PRIVATE "-Wno-unused;-Wno-unused-parameter")
endif()
/wd28199 #uninitialized memory
# For compile time constant (e.g. templates) the following warnings have flase postives
/wd6239 #(<non-zero> && <expr>)
/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
/wd6294 #Ill-defined for-loop
/wd6326 #comparison of constant with other constant
/wd28020 #expression involving paramter is not true
- /* Workaround for bug in clang */
for (int k = d + 1; k < numDimensions; k++)
{
stride *= numPointsDim[k];
for (int k = d + 1; k < numDimensions; k++)
{
stride *= numPointsDim[k];
*/
struct AwhTestParameters
{
*/
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
double beta; //!< 1/(kB*T)
AwhDimParams awhDimParams; //!< Dimension parameters pointed to by \p awhBiasParams
+#include <math_constants.h>
+
#include "gromacs/gpu_utils/cuda_arch_utils.cuh"
#include "pme.cuh"
#include "gromacs/gpu_utils/cuda_arch_utils.cuh"
#include "pme.cuh"
const float m2k = mhxk * mhxk + mhyk * mhyk + mhzk * mhzk;
assert(m2k != 0.0f);
//TODO: use LDG/textures for gm_splineValue
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);
assert(isfinite(denom));
assert(denom != 0.0f);
const float tmp1 = expf(-kernelParams.grid.ewaldFactor * m2k);
const char *title, const char *ffdir, const char *water,
int nincl, char **incls, int nmol, t_mols *mols)
{
const char *title, const char *ffdir, const char *water,
int nincl, char **incls, int nmol, t_mols *mols)
{
if (nincl > 0)
{
fprintf(out, "; Include chain topologies\n");
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, "[ %s ]\n", dir2str(d_molecules));
fprintf(out, "; %-15s %5s\n", "Compound", "#mols");
{
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);
}
{
fprintf(out, "%-15s %5d\n", mols[i].name, mols[i].nr);
}
+#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)
{
//! 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)
{
/*! \brief Log of the i and j cluster size.
* change this together with c_clSize !*/
/*! \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. */
/*! \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). */
/*! \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 */
/*! \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 */
/*! \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. */
/*! Convert LJ sigma,epsilon parameters to C6,C12. */
{
memset(m->data(), 255, b/64*8);
(*m)[b/64] = (static_cast<uint64_t>(1) << (b%64)) - 1;
{
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)
}
inline static bool bitmask_is_set(gmx_bitmask_t m, int b)
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff