*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2017,2019, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2017,2019,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
* \param[in] box The current box matrix
* \param[out] scaledBox Scaled copy of the box matrix.
*/
- void scaleBox(const matrix box, matrix scaledBox)
+ void scaleBox(const matrix box, matrix scaledBox) const
{
GMX_ASSERT(box, "invalid source box pointer");
GMX_ASSERT(scaledBox, "invalid target box pointer");
// clang-format on
}
-PmeGpuProgramImpl::~PmeGpuProgramImpl() {}
+PmeGpuProgramImpl::~PmeGpuProgramImpl() = default;
PmeGpuProgramImpl() = delete;
//! Constructor for the given device
explicit PmeGpuProgramImpl(const DeviceContext& deviceContext);
+ // NOLINTNEXTLINE(performance-trivially-destructible)
~PmeGpuProgramImpl();
GMX_DISALLOW_COPY_AND_ASSIGN(PmeGpuProgramImpl);
*/
#include "gmxpre.h"
+#include "gromacs/utility/enumerationhelpers.h"
#include "pme_load_balancing.h"
#include <cassert>
const double c_startupTimeDelay = 5.0;
/*! \brief Enumeration whose values describe the effect limiting the load balancing */
-enum epmelb
+enum class PmeLoadBalancingLimit : int
{
- epmelblimNO,
- epmelblimBOX,
- epmelblimDD,
- epmelblimPMEGRID,
- epmelblimMAXSCALING,
- epmelblimNR
+ No,
+ Box,
+ DD,
+ PmeGrid,
+ MaxScaling,
+ Count
};
-/*! \brief Descriptive strings matching ::epmelb */
-static const char* pmelblim_str[epmelblimNR] = { "no",
- "box size",
- "domain decompostion",
- "PME grid restriction",
- "maximum allowed grid scaling" };
+/*! \brief Descriptive strings for PmeLoadBalancingLimit \c enumValue */
+static const char* enumValueToString(PmeLoadBalancingLimit enumValue)
+{
+ constexpr gmx::EnumerationArray<PmeLoadBalancingLimit, const char*> pmeLoadBalancingLimitNames = {
+ "no",
+ "box size",
+ "domain decompostion",
+ "PME grid restriction",
+ "maximum allowed grid scaling"
+ };
+ return pmeLoadBalancingLimitNames[enumValue];
+}
struct pme_load_balancing_t
{
int lower_limit; /**< don't go below this setup index */
int start; /**< start of setup index range to consider in stage>0 */
int end; /**< end of setup index range to consider in stage>0 */
- int elimited; /**< was the balancing limited, uses enum above */
+ PmeLoadBalancingLimit elimited; /**< was the balancing limited, uses enum above */
CutoffScheme cutoff_scheme; /**< Verlet or group cut-offs */
int stage; /**< the current stage */
pme_lb->lower_limit = 0;
pme_lb->start = 0;
pme_lb->end = 0;
- pme_lb->elimited = epmelblimNO;
+ pme_lb->elimited = PmeLoadBalancingLimit::No;
pme_lb->cycles_n = 0;
pme_lb->cycles_c = 0;
auto buf = gmx::formatString(
"step %4s: the %s limits the PME load balancing to a coulomb cut-off of %.3f",
gmx::int64ToString(step).c_str(),
- pmelblim_str[pme_lb->elimited],
+ enumValueToString(pme_lb->elimited),
pme_lb->setup[pme_loadbal_end(pme_lb) - 1].rcut_coulomb);
if (fp_err != nullptr)
{
if (!OK)
{
- pme_lb->elimited = epmelblimPMEGRID;
+ pme_lb->elimited = PmeLoadBalancingLimit::PmeGrid;
}
}
&& pme_lb->setup[pme_lb->cur + 1].spacing > c_maxSpacingScaling * pme_lb->setup[0].spacing)
{
OK = FALSE;
- pme_lb->elimited = epmelblimMAXSCALING;
+ pme_lb->elimited = PmeLoadBalancingLimit::MaxScaling;
}
if (OK && ir.pbcType != PbcType::No)
<= max_cutoff2(ir.pbcType, box));
if (!OK)
{
- pme_lb->elimited = epmelblimBOX;
+ pme_lb->elimited = PmeLoadBalancingLimit::Box;
}
}
{
/* Failed: do not use this setup */
pme_lb->cur--;
- pme_lb->elimited = epmelblimDD;
+ pme_lb->elimited = PmeLoadBalancingLimit::DD;
}
}
}
/* Limit the range to below the current cut-off, scan from start */
pme_lb->end = pme_lb->cur;
pme_lb->cur = pme_lb->start;
- pme_lb->elimited = epmelblimDD;
+ pme_lb->elimited = PmeLoadBalancingLimit::DD;
print_loadbal_limited(fp_err, fp_log, step, pme_lb);
}
}
fprintf(fplog, " P P - P M E L O A D B A L A N C I N G\n");
fprintf(fplog, "\n");
/* Here we only warn when the optimal setting is the last one */
- if (pme_lb->elimited != epmelblimNO && pme_lb->cur == pme_loadbal_end(pme_lb) - 1)
+ if (pme_lb->elimited != PmeLoadBalancingLimit::No && pme_lb->cur == pme_loadbal_end(pme_lb) - 1)
{
fprintf(fplog,
" NOTE: The PP/PME load balancing was limited by the %s,\n",
- pmelblim_str[pme_lb->elimited]);
+ enumValueToString(pme_lb->elimited));
fprintf(fplog, " you might not have reached a good load balance.\n");
- if (pme_lb->elimited == epmelblimDD)
+ if (pme_lb->elimited == PmeLoadBalancingLimit::DD)
{
fprintf(fplog, " Try different mdrun -dd settings or lower the -dds value.\n");
}
void pme_loadbal_done(pme_load_balancing_t* pme_lb, FILE* fplog, const gmx::MDLogger& mdlog, gmx_bool bNonBondedOnGPU)
{
- if (fplog != nullptr && (pme_lb->cur > 0 || pme_lb->elimited != epmelblimNO))
+ if (fplog != nullptr && (pme_lb->cur > 0 || pme_lb->elimited != PmeLoadBalancingLimit::No))
{
print_pme_loadbal_settings(pme_lb, fplog, mdlog, bNonBondedOnGPU);
}
--- /dev/null
+# List of rationales for check suppressions (where known).
+# This have to precede the list because inline comments are not
+# supported by clang-tidy.
+#
+# -cppcoreguidelines-non-private-member-variables-in-classes,
+# -misc-non-private-member-variables-in-classes,
+# We intend a gradual transition to conform to this guideline, but it
+# is not practical to implement yet.
+#
+# -readability-isolate-declaration,
+# Declarations like "int a, b;" are readable. Some forms are not, and
+# those might reasonably be suggested against during code review.
+#
+# -cppcoreguidelines-avoid-c-arrays,
+# C arrays are still necessary in many places with legacy code
+#
+# -cppcoreguidelines-avoid-magic-numbers,
+# -readability-magic-numbers,
+# We have many legitimate use cases for magic numbers
+#
+# -cppcoreguidelines-macro-usage,
+# We do use too many macros, and we should fix many of them, but there
+# is no reasonable way to suppress the check e.g. in src/config.h and
+# configuring the build is a major legitimate use of macros.
+#
+# -cppcoreguidelines-narrowing-conversions,
+# -bugprone-narrowing-conversions
+# We have many cases where int is converted to float and we don't care
+# enough about such potential loss of precision to use explicit casts
+# in large numbers of places.
+#
+# -google-readability-avoid-underscore-in-googletest-name
+# We need to use underscores for readability for our legacy types
+# and command-line parameter names
+#
+# -misc-no-recursion
+# We have way too many functions and methods relying on recursion
+#
+# -cppcoreguidelines-avoid-non-const-global-variables
+# There are quite a lot of static variables in the test code that
+# can not be replaced.
+#
+# -modernize-avoid-bind
+# Some code needs to use std::bind and can't be modernized quickly.
+Checks: clang-diagnostic-*,-clang-analyzer-*,-clang-analyzer-security.insecureAPI.strcpy,
+ bugprone-*,misc-*,readability-*,performance-*,mpi-*,
+ -readability-inconsistent-declaration-parameter-name,
+ -readability-function-size,-readability-else-after-return,
+ modernize-use-nullptr,modernize-use-emplace,
+ modernize-make-unique,modernize-make-shared,
+ modernize-avoid-bind,
+ modernize-use-override,
+ modernize-redundant-void-arg,modernize-use-bool-literals,
+ cppcoreguidelines-*,-cppcoreguidelines-pro-*,-cppcoreguidelines-owning-memory,
+ -cppcoreguidelines-no-malloc,-cppcoreguidelines-special-member-functions,
+ -cppcoreguidelines-avoid-goto,
+ google-*,-google-build-using-namespace,-google-explicit-constructor,
+ -google-readability-function-size,-google-readability-todo,-google-runtime-int,
+ -cppcoreguidelines-non-private-member-variables-in-classes,
+ -misc-non-private-member-variables-in-classes,
+ -readability-isolate-declaration,
+ -cppcoreguidelines-avoid-c-arrays,
+ -cppcoreguidelines-avoid-magic-numbers,
+ -readability-magic-numbers,
+ -cppcoreguidelines-macro-usage,
+ -cppcoreguidelines-narrowing-conversions,
+ -bugprone-narrowing-conversions,
+ -google-readability-avoid-underscore-in-googletest-name,
+ -cppcoreguidelines-init-variables,
+ -misc-no-recursion,
+ -cppcoreguidelines-avoid-non-const-global-variables,
+ -modernize-avoid-bind
+HeaderFilterRegex: .*
+CheckOptions:
+ - key: cppcoreguidelines-special-member-functions.AllowSoleDefaultDtor
+ value: 1
+ - key: modernize-make-unique.IncludeStyle
+ value: google
+ - key: modernize-make-shared.IncludeStyle
+ value: google
+ - key: readability-implicit-bool-conversion.AllowIntegerConditions
+ value: 1
+ - key: readability-implicit-bool-conversion.AllowPointerConditions
+ value: 1
+ - key: bugprone-dangling-handle.HandleClasses
+ value: std::basic_string_view; nonstd::sv_lite::basic_string_view
+# Permit passing shard pointers by value for sink parameters
+ - key: performance-unnecessary-copy-initialization.AllowedTypes
+ value: shared_ptr
+ - key: performance-unnecessary-value-param.AllowedTypes
+ value: shared_ptr
/* none of the fftw3 calls, except execute(), are thread-safe, so
we need to serialize them with this mutex. */
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static std::mutex big_fftw_mutex;
# define FFTW_LOCK \
try \
/* none of the fftw3 calls, except execute(), are thread-safe, so
we need to serialize them with this mutex. */
+// NOLINTNEXTLINE(cppcoreguidelines-avoid-non-const-global-variables)
static std::mutex big_fftw_mutex;
#define FFTW_LOCK \
try \
--- /dev/null
+# List of rationales for check suppressions (where known).
+# This have to precede the list because inline comments are not
+# supported by clang-tidy.
+#
+# -cppcoreguidelines-non-private-member-variables-in-classes,
+# -misc-non-private-member-variables-in-classes,
+# We intend a gradual transition to conform to this guideline, but it
+# is not practical to implement yet.
+#
+# -readability-isolate-declaration,
+# Declarations like "int a, b;" are readable. Some forms are not, and
+# those might reasonably be suggested against during code review.
+#
+# -cppcoreguidelines-avoid-c-arrays,
+# C arrays are still necessary in many places with legacy code
+#
+# -cppcoreguidelines-avoid-magic-numbers,
+# -readability-magic-numbers,
+# We have many legitimate use cases for magic numbers
+#
+# -cppcoreguidelines-macro-usage,
+# We do use too many macros, and we should fix many of them, but there
+# is no reasonable way to suppress the check e.g. in src/config.h and
+# configuring the build is a major legitimate use of macros.
+#
+# -cppcoreguidelines-narrowing-conversions,
+# -bugprone-narrowing-conversions
+# We have many cases where int is converted to float and we don't care
+# enough about such potential loss of precision to use explicit casts
+# in large numbers of places.
+#
+# -google-readability-avoid-underscore-in-googletest-name
+# We need to use underscores for readability for our legacy types
+# and command-line parameter names
+#
+# -misc-no-recursion
+# We have way too many functions and methods relying on recursion
+#
+# -cppcoreguidelines-avoid-non-const-global-variables
+# There are quite a lot of static variables in the test code that
+# can not be replaced.
+#
+# -modernize-avoid-bind
+# Some code needs to use std::bind and can't be modernized quickly.
+Checks: clang-diagnostic-*,-clang-analyzer-*,-clang-analyzer-security.insecureAPI.strcpy,
+ bugprone-*,misc-*,readability-*,performance-*,mpi-*,
+ -readability-inconsistent-declaration-parameter-name,
+ -readability-function-size,-readability-else-after-return,
+ modernize-use-nullptr,modernize-use-emplace,
+ modernize-make-unique,modernize-make-shared,
+ modernize-avoid-bind,
+ modernize-use-override,
+ modernize-redundant-void-arg,modernize-use-bool-literals,
+ cppcoreguidelines-*,-cppcoreguidelines-pro-*,-cppcoreguidelines-owning-memory,
+ -cppcoreguidelines-no-malloc,-cppcoreguidelines-special-member-functions,
+ -cppcoreguidelines-avoid-goto,
+ google-*,-google-build-using-namespace,-google-explicit-constructor,
+ -google-readability-function-size,-google-readability-todo,-google-runtime-int,
+ -cppcoreguidelines-non-private-member-variables-in-classes,
+ -misc-non-private-member-variables-in-classes,
+ -readability-isolate-declaration,
+ -cppcoreguidelines-avoid-c-arrays,
+ -cppcoreguidelines-avoid-magic-numbers,
+ -readability-magic-numbers,
+ -cppcoreguidelines-macro-usage,
+ -cppcoreguidelines-narrowing-conversions,
+ -bugprone-narrowing-conversions,
+ -google-readability-avoid-underscore-in-googletest-name,
+ -cppcoreguidelines-init-variables,
+ -misc-no-recursion,
+ -cppcoreguidelines-avoid-non-const-global-variables,
+ -modernize-avoid-bind
+HeaderFilterRegex: .*
+CheckOptions:
+ - key: cppcoreguidelines-special-member-functions.AllowSoleDefaultDtor
+ value: 1
+ - key: modernize-make-unique.IncludeStyle
+ value: google
+ - key: modernize-make-shared.IncludeStyle
+ value: google
+ - key: readability-implicit-bool-conversion.AllowIntegerConditions
+ value: 1
+ - key: readability-implicit-bool-conversion.AllowPointerConditions
+ value: 1
+ - key: bugprone-dangling-handle.HandleClasses
+ value: std::basic_string_view; nonstd::sv_lite::basic_string_view
+# Permit passing shard pointers by value for sink parameters
+ - key: performance-unnecessary-copy-initialization.AllowedTypes
+ value: shared_ptr
+ - key: performance-unnecessary-value-param.AllowedTypes
+ value: shared_ptr
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff