--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief Defines the element performing first-order pressure coupling for the modular simulator
+ *
+ * \author Pascal Merz <pascal.merz@me.com>
+ * \ingroup module_modularsimulator
+ */
+
+#include "gmxpre.h"
+
+#include "firstorderpressurecoupling.h"
+
+#include "gromacs/domdec/domdec_network.h"
+#include "gromacs/mdlib/coupling.h"
+#include "gromacs/mdlib/mdatoms.h"
+#include "gromacs/mdlib/stat.h"
+#include "gromacs/mdtypes/commrec.h"
+#include "gromacs/mdtypes/inputrec.h"
+#include "gromacs/mdtypes/md_enums.h"
+#include "gromacs/mdtypes/mdatom.h"
+#include "gromacs/pbcutil/boxutilities.h"
+
+#include "energydata.h"
+#include "statepropagatordata.h"
+#include "simulatoralgorithm.h"
+
+namespace gmx
+{
+
+template<PressureCoupling pressureCouplingType>
+void FirstOrderPressureCoupling::calculateScalingMatrix(Step step)
+{
+ const auto* pressure = energyData_->pressure(step);
+ const auto* forceVirial = energyData_->forceVirial(step);
+ const auto* constraintVirial = energyData_->constraintVirial(step);
+ const auto* box = statePropagatorData_->constBox();
+
+ previousStepConservedEnergyContribution_ = conservedEnergyContribution_;
+ pressureCouplingCalculateScalingMatrix<pressureCouplingType>(fplog_,
+ step,
+ inputrec_,
+ couplingTimeStep_,
+ pressure,
+ box,
+ forceVirial,
+ constraintVirial,
+ boxScalingMatrix_,
+ &conservedEnergyContribution_);
+ conservedEnergyContributionStep_ = step;
+}
+
+template<PressureCoupling pressureCouplingType>
+void FirstOrderPressureCoupling::scaleBoxAndCoordinates()
+{
+ auto* box = statePropagatorData_->box();
+ auto positions = statePropagatorData_->positionsView().unpaddedArrayRef();
+ ArrayRef<RVec> velocities;
+ if (pressureCouplingType == PressureCoupling::CRescale)
+ {
+ velocities = statePropagatorData_->velocitiesView().unpaddedArrayRef();
+ }
+ // Freeze groups are not implemented
+ ArrayRef<const unsigned short> cFreeze;
+ // Coordinates are always scaled except for GPU update (not implemented currently)
+ const bool scaleCoordinates = true;
+ // Atom range
+ const int startAtom = 0;
+ const int numAtoms = mdAtoms_->mdatoms()->homenr;
+
+ pressureCouplingScaleBoxAndCoordinates<pressureCouplingType>(
+ inputrec_, boxScalingMatrix_, box, boxRel_, startAtom, numAtoms, positions, velocities, cFreeze, nrnb_, scaleCoordinates);
+}
+
+void FirstOrderPressureCoupling::scheduleTask(Step step, Time /*unused*/, const RegisterRunFunction& registerRunFunction)
+{
+ if (do_per_step(step + couplingFrequency_ + couplingOffset_, couplingFrequency_))
+ {
+ if (pressureCouplingType_ == PressureCoupling::Berendsen)
+ {
+ registerRunFunction([this, step]() {
+ calculateScalingMatrix<PressureCoupling::Berendsen>(step);
+ scaleBoxAndCoordinates<PressureCoupling::Berendsen>();
+ });
+ }
+ else if (pressureCouplingType_ == PressureCoupling::CRescale)
+ {
+ registerRunFunction([this, step]() {
+ calculateScalingMatrix<PressureCoupling::CRescale>(step);
+ scaleBoxAndCoordinates<PressureCoupling::CRescale>();
+ });
+ }
+ }
+}
+
+void FirstOrderPressureCoupling::elementSetup()
+{
+ if (inputrecPreserveShape(inputrec_))
+ {
+ auto* box = statePropagatorData_->box();
+ const int ndim = inputrec_->epct == PressureCouplingType::SemiIsotropic ? 2 : 3;
+ do_box_rel(ndim, inputrec_->deform, boxRel_, box, true);
+ }
+}
+
+real FirstOrderPressureCoupling::conservedEnergyContribution(Step step)
+{
+ if (step == conservedEnergyContributionStep_
+ && reportPreviousStepConservedEnergy_ == ReportPreviousStepConservedEnergy::Yes)
+ {
+ return previousStepConservedEnergyContribution_;
+ }
+ return conservedEnergyContribution_;
+}
+
+namespace
+{
+/*!
+ * \brief Enum describing the contents FirstOrderPressureCoupling writes to modular checkpoint
+ *
+ * When changing the checkpoint content, add a new element just above Count, and adjust the
+ * checkpoint functionality.
+ */
+enum class CheckpointVersion
+{
+ Base, //!< First version of modular checkpointing
+ Count //!< Number of entries. Add new versions right above this!
+};
+constexpr auto c_currentVersion = CheckpointVersion(int(CheckpointVersion::Count) - 1);
+} // namespace
+
+template<CheckpointDataOperation operation>
+void FirstOrderPressureCoupling::doCheckpointData(CheckpointData<operation>* checkpointData)
+{
+ checkpointVersion(checkpointData, "FirstOrderPressureCoupling version", c_currentVersion);
+
+ checkpointData->scalar("conserved energy contribution", &conservedEnergyContribution_);
+ checkpointData->scalar("conserved energy step", &conservedEnergyContributionStep_);
+ checkpointData->tensor("relative box vector", boxRel_);
+}
+
+void FirstOrderPressureCoupling::saveCheckpointState(std::optional<WriteCheckpointData> checkpointData,
+ const t_commrec* cr)
+{
+ if (MASTER(cr))
+ {
+ doCheckpointData<CheckpointDataOperation::Write>(&checkpointData.value());
+ }
+}
+
+void FirstOrderPressureCoupling::restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData,
+ const t_commrec* cr)
+{
+ if (MASTER(cr))
+ {
+ doCheckpointData<CheckpointDataOperation::Read>(&checkpointData.value());
+ }
+ if (DOMAINDECOMP(cr))
+ {
+ dd_bcast(cr->dd, sizeof(conservedEnergyContribution_), &conservedEnergyContribution_);
+ dd_bcast(cr->dd, sizeof(conservedEnergyContributionStep_), &conservedEnergyContributionStep_);
+ dd_bcast(cr->dd, sizeof(boxRel_), boxRel_);
+ }
+}
+
+const std::string& FirstOrderPressureCoupling::clientID()
+{
+ return identifier_;
+}
+
+FirstOrderPressureCoupling::FirstOrderPressureCoupling(int couplingFrequency,
+ int couplingOffset,
+ real couplingTimeStep,
+ StatePropagatorData* statePropagatorData,
+ EnergyData* energyData,
+ FILE* fplog,
+ const t_inputrec* inputrec,
+ const MDAtoms* mdAtoms,
+ t_nrnb* nrnb,
+ ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy) :
+ pressureCouplingType_(inputrec->epc),
+ couplingTimeStep_(couplingTimeStep),
+ couplingFrequency_(couplingFrequency),
+ couplingOffset_(couplingOffset),
+ boxScalingMatrix_{ { 0 } },
+ boxRel_{ { 0 } },
+ conservedEnergyContribution_(0),
+ previousStepConservedEnergyContribution_(0),
+ conservedEnergyContributionStep_(-1),
+ reportPreviousStepConservedEnergy_(reportPreviousStepConservedEnergy),
+ statePropagatorData_(statePropagatorData),
+ energyData_(energyData),
+ fplog_(fplog),
+ inputrec_(inputrec),
+ mdAtoms_(mdAtoms),
+ nrnb_(nrnb),
+ identifier_("FirstOrderPressureCoupling-" + std::string(enumValueToString(pressureCouplingType_)))
+{
+ energyData->addConservedEnergyContribution(
+ [this](Step step, Time /*unused*/) { return conservedEnergyContribution(step); });
+}
+
+ISimulatorElement* FirstOrderPressureCoupling::getElementPointerImpl(
+ LegacySimulatorData* legacySimulatorData,
+ ModularSimulatorAlgorithmBuilderHelper* builderHelper,
+ StatePropagatorData* statePropagatorData,
+ EnergyData* energyData,
+ FreeEnergyPerturbationData gmx_unused* freeEnergyPerturbationData,
+ GlobalCommunicationHelper gmx_unused* globalCommunicationHelper,
+ int offset,
+ ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy)
+{
+ return builderHelper->storeElement(std::make_unique<FirstOrderPressureCoupling>(
+ legacySimulatorData->inputrec->nstpcouple,
+ offset,
+ legacySimulatorData->inputrec->delta_t * legacySimulatorData->inputrec->nstpcouple,
+ statePropagatorData,
+ energyData,
+ legacySimulatorData->fplog,
+ legacySimulatorData->inputrec,
+ legacySimulatorData->mdAtoms,
+ legacySimulatorData->nrnb,
+ reportPreviousStepConservedEnergy));
+}
+
+} // namespace gmx
--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 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.
+ *
+ * GROMACS is free software; you can redistribute it and/or
+ * modify it under the terms of the GNU Lesser General Public License
+ * as published by the Free Software Foundation; either version 2.1
+ * of the License, or (at your option) any later version.
+ *
+ * GROMACS is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
+ * Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public
+ * License along with GROMACS; if not, see
+ * http://www.gnu.org/licenses, or write to the Free Software Foundation,
+ * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
+ *
+ * To help us fund GROMACS development, we humbly ask that you cite
+ * the research papers on the package. Check out http://www.gromacs.org.
+ */
+/*! \internal \file
+ * \brief Declares the element performing first-order pressure coupling for the modular simulator
+ *
+ * \author Pascal Merz <pascal.merz@me.com>
+ * \ingroup module_modularsimulator
+ *
+ * This header is only used within the modular simulator module
+ */
+
+#ifndef GMX_MODULARSIMULATOR_FIRSTORDERPRESSURECOUPLING_H
+#define GMX_MODULARSIMULATOR_FIRSTORDERPRESSURECOUPLING_H
+
+#include "modularsimulatorinterfaces.h"
+
+struct t_inputrec;
+struct t_nrnb;
+
+enum class PressureCoupling;
+
+namespace gmx
+{
+class EnergyData;
+class FreeEnergyPerturbationData;
+class GlobalCommunicationHelper;
+class LegacySimulatorData;
+class MDAtoms;
+class ModularSimulatorAlgorithmBuilderHelper;
+class StatePropagatorData;
+
+/*! \internal
+ * \brief Element performing first-order pressure coupling
+ *
+ * This element implements the first-order pressure coupling algorithms
+ * (Berendesen, c-rescale).
+ */
+class FirstOrderPressureCoupling final : public ISimulatorElement, public ICheckpointHelperClient
+{
+public:
+ //! Constructor
+ FirstOrderPressureCoupling(int couplingFrequency,
+ int couplingOffset,
+ real couplingTimeStep,
+ StatePropagatorData* statePropagatorData,
+ EnergyData* energyData,
+ FILE* fplog,
+ const t_inputrec* inputrec,
+ const MDAtoms* mdAtoms,
+ t_nrnb* nrnb,
+ ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy);
+
+ void scheduleTask(Step step, Time time, const RegisterRunFunction& function) override;
+ //! Setup - initialize relative box matrix
+ void elementSetup() override;
+ //! No teardown needed
+ void elementTeardown() override{};
+
+ //! ICheckpointHelperClient write checkpoint implementation
+ void saveCheckpointState(std::optional<WriteCheckpointData> checkpointData, const t_commrec* cr) override;
+ //! ICheckpointHelperClient read checkpoint implementation
+ void restoreCheckpointState(std::optional<ReadCheckpointData> checkpointData, const t_commrec* cr) override;
+ //! ICheckpointHelperClient key implementation
+ const std::string& clientID() override;
+
+ /*! \brief Factory method implementation
+ *
+ * \param legacySimulatorData Pointer allowing access to simulator level data
+ * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
+ * \param statePropagatorData Pointer to the \c StatePropagatorData object
+ * \param energyData Pointer to the \c EnergyData object
+ * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
+ * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
+ * \param offset The step offset at which the barostat is applied
+ * \param reportPreviousStepConservedEnergy Report the previous or the current step conserved energy
+ *
+ * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
+ */
+ static ISimulatorElement*
+ getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
+ ModularSimulatorAlgorithmBuilderHelper* builderHelper,
+ StatePropagatorData* statePropagatorData,
+ EnergyData* energyData,
+ FreeEnergyPerturbationData gmx_unused* freeEnergyPerturbationData,
+ GlobalCommunicationHelper gmx_unused* globalCommunicationHelper,
+ int offset,
+ ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy);
+
+private:
+ //! Calculate the scaling matrix
+ template<PressureCoupling pressureCouplingType>
+ void calculateScalingMatrix(Step step);
+ //! Scale the box and coordinates according to the current scaling matrix
+ template<PressureCoupling pressureCouplingType>
+ void scaleBoxAndCoordinates();
+ //! Helper function returning the conserved energy contribution
+ real conservedEnergyContribution(Step step);
+
+ //! The pressure coupling type required
+ const PressureCoupling pressureCouplingType_;
+ //! The coupling time step (simulation time step x coupling frequency)
+ const real couplingTimeStep_;
+ //! The frequency at which pressure coupling is applied
+ const int couplingFrequency_;
+ //! The offset at which pressure coupling is applied
+ const int couplingOffset_;
+
+ //! The current box scaling matrix
+ tensor boxScalingMatrix_;
+ //! Relative box shape
+ tensor boxRel_;
+ //! Contribution to the conserved energy
+ double conservedEnergyContribution_;
+ //! Contribution to the conserved energy
+ double previousStepConservedEnergyContribution_;
+ //! Current step of the conserved energy contribution
+ Step conservedEnergyContributionStep_;
+ //! Whether we're reporting current step or previous step conserved energy
+ const ReportPreviousStepConservedEnergy reportPreviousStepConservedEnergy_;
+
+ // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
+ //! Pointer to the micro state
+ StatePropagatorData* statePropagatorData_;
+ //! Pointer to the energy data
+ EnergyData* energyData_;
+
+ // Access to ISimulator data
+ //! Handles logging.
+ FILE* fplog_;
+ //! Contains user input mdp options.
+ const t_inputrec* inputrec_;
+ //! Atom parameters for this domain.
+ const MDAtoms* mdAtoms_;
+ //! Manages flop accounting.
+ t_nrnb* nrnb_;
+
+ //! CheckpointHelper identifier
+ const std::string identifier_;
+ //! Helper function to read from / write to CheckpointData
+ template<CheckpointDataOperation operation>
+ void doCheckpointData(CheckpointData<operation>* checkpointData);
+};
+
+} // namespace gmx
+
+#endif // GMX_MODULARSIMULATOR_FIRSTORDERPRESSURECOUPLING_H
#include "computeglobalselement.h"
#include "constraintelement.h"
+#include "firstorderpressurecoupling.h"
#include "forceelement.h"
#include "parrinellorahmanbarostat.h"
#include "simulatoralgorithm.h"
{
builder->add<ParrinelloRahmanBarostat>(Offset(-1), PropagatorTag("LeapFrogPropagator"));
}
+ else if (legacySimulatorData_->inputrec->epc == PressureCoupling::Berendsen
+ || legacySimulatorData_->inputrec->epc == PressureCoupling::CRescale)
+ {
+ builder->add<FirstOrderPressureCoupling>(0, ReportPreviousStepConservedEnergy::No);
+ }
}
else if (legacySimulatorData_->inputrec->eI == IntegrationAlgorithm::VV)
{
{
builder->add<ParrinelloRahmanBarostat>(Offset(-1), PropagatorTag("VelocityHalfStep"));
}
+ else if (legacySimulatorData_->inputrec->epc == PressureCoupling::Berendsen
+ || legacySimulatorData_->inputrec->epc == PressureCoupling::CRescale)
+ {
+ builder->add<FirstOrderPressureCoupling>(0, ReportPreviousStepConservedEnergy::Yes);
+ }
}
else
{
&& inputrec->eI == IntegrationAlgorithm::MD),
"Only v-rescale, Berendsen and Nose-Hoover "
"thermostats are supported by the modular simulator.");
- isInputCompatible =
- isInputCompatible
- && conditionalAssert(
- inputrec->epc == PressureCoupling::No || inputrec->epc == PressureCoupling::ParrinelloRahman,
- "Only Parrinello-Rahman barostat is supported by the modular simulator.");
+ isInputCompatible = isInputCompatible
+ && conditionalAssert(inputrec->epc == PressureCoupling::No
+ || inputrec->epc == PressureCoupling::ParrinelloRahman
+ || inputrec->epc == PressureCoupling::Berendsen
+ || inputrec->epc == PressureCoupling::CRescale,
+ "Only Parrinello-Rahman, Berendsen and C-Rescale "
+ "barostats are supported by the modular simulator.");
isInputCompatible =
isInputCompatible
&& conditionalAssert(
std::function<PropagatorCallback()> getPRScalingCallback;
};
+//! Enum describing whether an element is reporting conserved energy from the previous step
+enum class ReportPreviousStepConservedEnergy
+{
+ Yes,
+ No,
+ Count
+};
+
//! /}
} // namespace gmx
#include "checkpointhelper.h"
#include "domdechelper.h"
#include "energydata.h"
+#include "firstorderpressurecoupling.h"
#include "freeenergyperturbationdata.h"
#include "modularsimulator.h"
#include "pmeloadbalancehelper.h"
Count
};
-//! Enum describing whether the thermostat is reporting conserved energy from the previous step
-enum class ReportPreviousStepConservedEnergy
-{
- Yes,
- No,
- Count
-};
-
/*! \internal
* \ingroup module_modularsimulator
* \brief Element implementing the a velocity-scaling thermostat
const auto& pcoupling = std::get<3>(mdpParams);
const auto& environmentVariable = std::get<1>(params);
+ int maxNumWarnings = 0;
+
// TODO At some point we should also test PME-only ranks.
const int numRanksAvailable = getNumberOfTestMpiRanks();
if (!isNumberOfPpRanksSupported(simulationName, numRanksAvailable))
return;
}
+ if (tcoupling == "nose-hoover" && pcoupling == "berendsen")
+ {
+ if (integrator == "md-vv")
+ {
+ // Combination not allowed by legacy do_md.
+ return;
+ }
+ else
+ {
+ // "Using Berendsen pressure coupling invalidates the true ensemble for the thermostat"
+ maxNumWarnings++;
+ }
+ }
+
const std::string envVariableModSimOn = "GMX_USE_MODULAR_SIMULATOR";
const std::string envVariableModSimOff = "GMX_DISABLE_MODULAR_SIMULATOR";
runner_.tprFileName_ = fileManager_.getTemporaryFilePath("sim.tpr");
runner_.useTopGroAndNdxFromDatabase(simulationName);
runner_.useStringAsMdpFile(prepareMdpFileContents(mdpFieldValues));
- runGrompp(&runner_);
+ runGrompp(&runner_, { SimulationOptionTuple("-maxwarn", std::to_string(maxNumWarnings)) });
// Backup current state of both environment variables and unset them
const char* environmentVariableBackupOn = getenv(envVariableModSimOn.c_str());
::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
::testing::Values("md-vv"),
::testing::Values("no", "v-rescale", "berendsen"),
- ::testing::Values("no")),
+ ::testing::Values("no", "berendsen", "c-rescale")),
::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
INSTANTIATE_TEST_CASE_P(
SimulatorsAreEquivalentDefaultLegacy,
SimulatorComparisonTest,
::testing::Combine(
- ::testing::Combine(::testing::Values("argon12", "tip3p5"),
- ::testing::Values("md"),
- ::testing::Values("no", "v-rescale", "berendsen", "nose-hoover"),
- ::testing::Values("no", "Parrinello-Rahman")),
+ ::testing::Combine(
+ ::testing::Values("argon12", "tip3p5"),
+ ::testing::Values("md"),
+ ::testing::Values("no", "v-rescale", "berendsen", "nose-hoover"),
+ ::testing::Values("no", "Parrinello-Rahman", "berendsen", "c-rescale")),
::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
#else
INSTANTIATE_TEST_CASE_P(
::testing::Combine(::testing::Combine(::testing::Values("argon12", "tip3p5"),
::testing::Values("md-vv"),
::testing::Values("no", "v-rescale", "berendsen"),
- ::testing::Values("no")),
+ ::testing::Values("no", "berendsen", "c-rescale")),
::testing::Values("GMX_DISABLE_MODULAR_SIMULATOR")));
INSTANTIATE_TEST_CASE_P(
DISABLED_SimulatorsAreEquivalentDefaultLegacy,
SimulatorComparisonTest,
::testing::Combine(
- ::testing::Combine(::testing::Values("argon12", "tip3p5"),
- ::testing::Values("md"),
- ::testing::Values("no", "v-rescale", "berendsen", "nose-hoover"),
- ::testing::Values("no", "Parrinello-Rahman")),
+ ::testing::Combine(
+ ::testing::Values("argon12", "tip3p5"),
+ ::testing::Values("md"),
+ ::testing::Values("no", "v-rescale", "berendsen", "nose-hoover"),
+ ::testing::Values("no", "Parrinello-Rahman", "berendsen", "c-rescale")),
::testing::Values("GMX_USE_MODULAR_SIMULATOR")));
#endif
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff