exactcontinuation.cpp File Reference

#include "gmxpre.h"
#include "config.h"
#include <cstdio>
#include <cstdlib>
#include <filesystem>
#include <functional>
#include <memory>
#include <string>
#include <tuple>
#include <utility>
#include <gtest/gtest.h>
#include "gromacs/topology/idef.h"
#include "gromacs/topology/ifunc.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/cmdlinetest.h"
#include "testutils/mpitest.h"
#include "testutils/simulationdatabase.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"
#include "programs/mdrun/tests/comparison_helpers.h"
#include "energycomparison.h"
#include "energyreader.h"
#include "moduletest.h"

Include dependency graph for exactcontinuation.cpp:

Description

Tests that mdrun restarts are exact, that is that two successive runs without appending reproduce a single-part run.

Todo:

Extend the coverage to the appending case.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Classes
class	gmx::test::anonymous_namespace{exactcontinuation.cpp}::ContinuationFramePairManager< FrameReader >
	Manages comparing a pair of matching energy frames from a normal run and the same run in two parts. More...
class	gmx::test::anonymous_namespace{exactcontinuation.cpp}::MdrunNoAppendContinuationIsExact
	Test fixture for mdrun exact continuations. More...

Functions
void	gmx::test::anonymous_namespace{exactcontinuation.cpp}::runTest (TestFileManager *fileManager, SimulationRunner *runner, const std::string &simulationName, const MdpFieldValues &mdpFieldValues, const bool requestReproducibility, const EnergyTermsToCompare &energyTermsToCompare)
	Run grompp for a normal mdrun, the same mdrun stopping part way, doing a continuation, and compare the results.