set(VERSION_INFO_CMAKEIN_FILE ${CMAKE_CURRENT_LIST_DIR}/VersionInfo.cmake.cmakein)
set(VERSION_INFO_CONFIGURE_SCRIPT ${CMAKE_CURRENT_LIST_DIR}/gmxConfigureVersionInfo.cmake)
# A set of directories to scan for calculating the hash of source files.
- set(SET_OF_DIRECTORIES_TO_CHECKSUM "${PROJECT_SOURCE_DIR}/src")
- list(APPEND SET_OF_DIRECTORIES_TO_CHECKSUM "${PROJECT_SOURCE_DIR}/python_packaging")
+ set(SET_OF_DIRECTORIES_TO_CHECKSUM "src")
+ list(APPEND SET_OF_DIRECTORIES_TO_CHECKSUM "python_packaging")
# Due to the limitations for passing a list as arguments, we make the directories a string here
string(REPLACE ";" ":" DIRECTORIES_TO_CHECKSUM_STRING "${SET_OF_DIRECTORIES_TO_CHECKSUM}")
-# Try to find python for the checksumming script
-set(PythonInterp_FIND_QUIETLY ON)
-find_package(PythonInterp 3.5)
# Rules to create the VersionInfo.cmake file.
# For git info, the sequence is:
how-to/visualize.rst
install-guide/index.rst
release-notes/index.rst
+ release-notes/2021/major/highlights.rst
+ release-notes/2021/major/features.rst
+ release-notes/2021/major/performance.rst
+ release-notes/2021/major/tools.rst
+ release-notes/2021/major/bugs-fixed.rst
+ release-notes/2021/major/removed-functionality.rst
+ release-notes/2021/major/deprecated-functionality.rst
+ release-notes/2021/major/portability.rst
+ release-notes/2021/major/miscellaneous.rst
release-notes/2020/2020.1.rst
release-notes/2020/2020.2.rst
+ release-notes/2020/2020.3.rst
release-notes/2020/major/highlights.rst
release-notes/2020/major/features.rst
release-notes/2020/major/performance.rst
#include <string>
#include <vector>
+ #include "config.h"
+
+#include <gtest/gtest.h>
+
#include "gromacs/gmxpreprocess/grompp.h"
#include "gromacs/math/vec.h"
#include "gromacs/utility/stringutil.h"
*/
real v_lr, f_lr;
- const RealType ewrt = r * ewtabscale;
- const real ewrt = r * coulombTableScale;
- int ewitab = static_cast<int>(ewrt);
- const real eweps = ewrt - ewitab;
- ewitab = 4 * ewitab;
- f_lr = ewtab[ewitab] + eweps * ewtab[ewitab + 1];
++ const RealType ewrt = r * coulombTableScale;
+ IntType ewitab = static_cast<IntType>(ewrt);
+ const RealType eweps = ewrt - ewitab;
+ ewitab = 4 * ewitab;
+ f_lr = ewtab[ewitab] + eweps * ewtab[ewitab + 1];
- v_lr = (ewtab[ewitab + 2] - ewtabhalfspace * eweps * (ewtab[ewitab] + f_lr));
+ v_lr = (ewtab[ewitab + 2] - coulombTableScaleInvHalf * eweps * (ewtab[ewitab] + f_lr));
f_lr *= rinv;
/* Note that any possible Ewald shift has already been applied in
* r close to 0 for non-interacting pairs.
*/
- const RealType rs = rsq * rinv * ewtabscale;
- const real rs = rsq * rinv * vdwTableScale;
- const int ri = static_cast<int>(rs);
- const real frac = rs - ri;
- const real f_lr = (1 - frac) * tab_ewald_F_lj[ri] + frac * tab_ewald_F_lj[ri + 1];
++ const RealType rs = rsq * rinv * vdwTableScale;
+ const IntType ri = static_cast<IntType>(rs);
+ const RealType frac = rs - ri;
+ const RealType f_lr = (1 - frac) * tab_ewald_F_lj[ri] + frac * tab_ewald_F_lj[ri + 1];
/* TODO: Currently the Ewald LJ table does not contain
* the factor 1/6, we should add this.
*/
- const real FF = f_lr * rinv / six;
- real VV = (tab_ewald_V_lj[ri] - vdwTableScaleInvHalf * frac * (tab_ewald_F_lj[ri] + f_lr))
- / six;
+ const RealType FF = f_lr * rinv / six;
+ RealType VV =
- (tab_ewald_V_lj[ri] - ewtabhalfspace * frac * (tab_ewald_F_lj[ri] + f_lr)) / six;
++ (tab_ewald_V_lj[ri] - vdwTableScaleInvHalf * frac * (tab_ewald_F_lj[ri] + f_lr))
++ / six;
if (ii == jnr)
{
}
}
-void init_interaction_const_tables(FILE* fp, interaction_const_t* ic)
+void init_interaction_const_tables(FILE* fp, interaction_const_t* ic, const real tableExtensionLength)
{
- if (EEL_PME_EWALD(ic->eeltype))
+ if (EEL_PME_EWALD(ic->eeltype) || EVDW_PME(ic->vdwtype))
{
- init_ewald_f_table(*ic, tableExtensionLength, ic->coulombEwaldTables.get(), nullptr);
- init_ewald_f_table(*ic, ic->coulombEwaldTables.get(), ic->vdwEwaldTables.get());
++ init_ewald_f_table(*ic, tableExtensionLength, ic->coulombEwaldTables.get(),
++ ic->vdwEwaldTables.get());
if (fp != nullptr)
{
- fprintf(fp, "Initialized non-bonded Coulomb Ewald tables, spacing: %.2e size: %zu\n\n",
+ fprintf(fp, "Initialized non-bonded Ewald tables, spacing: %.2e size: %zu\n\n",
1 / ic->coulombEwaldTables->scale, ic->coulombEwaldTables->tableF.size());
}
}
haveCopiedXFromGpu = true;
}
-#if GMX_MPI
// If coordinates are to be sent to PME task from GPU memory, perform that send here.
// Otherwise the send will occur before the H2D coordinate transfer.
- if (pmeSendCoordinatesFromGpu)
+ if (!thisRankHasDuty(cr, DUTY_PME) && pmeSendCoordinatesFromGpu)
{
- /* Send particle coordinates to the pme nodes.
- * Since this is only implemented for domain decomposition
- * and domain decomposition does not use the graph,
- * we do not need to worry about shifting.
- */
+ /* Send particle coordinates to the pme nodes */
gmx_pme_send_coordinates(fr, cr, box, as_rvec_array(x.unpaddedArrayRef().data()), lambda[efptCOUL],
lambda[efptVDW], (stepWork.computeVirial || stepWork.computeEnergy),
step, simulationWork.useGpuPmePpCommunication, reinitGpuPmePpComms,
int excl_ind = 0;
};
+//! Four-way j-cluster lists
typedef struct
{
- int cj[c_nbnxnGpuJgroupSize]; /* The 4 j-clusters */
- nbnxn_im_ei_t imei[c_nbnxnGpuClusterpairSplit]; /* The i-cluster mask data for 2 warps */
+ //! The 4 j-clusters
+ int cj[c_nbnxnGpuJgroupSize];
+ //! The i-cluster mask data for 2 warps
+ nbnxn_im_ei_t imei[c_nbnxnGpuClusterpairSplit];
} nbnxn_cj4_t;
-/* Struct for storing the atom-pair interaction bits for a cluster pair in a GPU pairlist */
+//! Struct for storing the atom-pair interaction bits for a cluster pair in a GPU pairlist
struct nbnxn_excl_t
{
- /* Constructor, sets no exclusions, so all atom pairs interacting */
+ //! Constructor, sets no exclusions, so all atom pairs interacting
+ MSVC_DIAGNOSTIC_IGNORE(26495) // pair is not being initialized!
nbnxn_excl_t()
{
for (unsigned int& pairEntry : pair)
pairEntry = NBNXN_INTERACTION_MASK_ALL;
}
}
+ MSVC_DIAGNOSTIC_RESET
- /* Topology exclusion interaction bits per warp */
+ //! Topology exclusion interaction bits per warp
unsigned int pair[c_nbnxnGpuExclSize];
};
set_target_properties(${EXENAME} PROPERTIES CXX_CLANG_TIDY
"${CLANG_TIDY_EXE};-warnings-as-errors=*;-header-filter=.*")
endif()
- if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^6\.0")
+ if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION VERSION_GREATER "7")
target_compile_options(${EXENAME} PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-Weverything ${IGNORED_CLANG_ALL_WARNINGS} -Wno-gnu-zero-variadic-macro-arguments -Wno-zero-as-null-pointer-constant -Wno-missing-variable-declarations>)
endif()
+ # clang-3.6 warns about a number of issues that are not reported by more modern compilers
+ # and we know they are not real issues. So we only check that it can compile without error
+ # but ignore all warnings.
+ if (CMAKE_CXX_COMPILER_ID MATCHES "Clang" AND CMAKE_CXX_COMPILER_VERSION MATCHES "^3\.6")
+ target_compile_options(${EXENAME} PRIVATE $<$<COMPILE_LANGUAGE:CXX>:-w>)
+ endif()
endif()
endfunction()
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff