BioD PNPI Git Repos - alexxy/gromacs.git/tree - src/programs/mdrun/tests/refdata/

drwxr-xr-x		..
-rw-r--r--	14806	Angles1_SimpleMdrunTest_WithinTolerances_0.xml	blob \| history \| raw
-rw-r--r--	14813	Angles1_SimpleMdrunTest_WithinTolerances_1.xml	blob \| history \| raw
-rw-r--r--	469	DensityFittingTest_CheckpointWorks.xml	blob \| history \| raw
-rw-r--r--	603	DensityFittingTest_EnergyMinimizationEnergyCorrectForRelativeEntropy.xml	blob \| history \| raw
-rw-r--r--	601	DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProduct.xml	blob \| history \| raw
-rw-r--r--	601	DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductIdentityMatrix.xml	blob \| history \| raw
-rw-r--r--	602	DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslation.xml	blob \| history \| raw
-rw-r--r--	602	DensityFittingTest_EnergyMinimizationEnergyCorrectInnerProductTranslationAndTransformationMatrix.xml	blob \| history \| raw
-rw-r--r--	5306	EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_0.xml	blob \| history \| raw
-rw-r--r--	5385	EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_1.xml	blob \| history \| raw
-rw-r--r--	5307	EwaldSurfaceTerm_EwaldSurfaceTermTest_WithinTolerances_2.xml	blob \| history \| raw
-rw-r--r--	65147	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_d.xml	blob \| history \| raw
-rw-r--r--	4495	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_coul_s.xml	blob \| history \| raw
-rw-r--r--	65154	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_d.xml	blob \| history \| raw
-rw-r--r--	4515	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwsequential_vdw_s.xml	blob \| history \| raw
-rw-r--r--	63494	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_coulandvdwtogether_d.xml	blob \| history \| raw
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-rw-r--r--	83782	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_expanded_d.xml	blob \| history \| raw
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-rw-r--r--	68438	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_d.xml	blob \| history \| raw
-rw-r--r--	70090	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_d.xml	blob \| history \| raw
-rw-r--r--	8887	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_position_restraints_s.xml	blob \| history \| raw
-rw-r--r--	7410	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_relative_s.xml	blob \| history \| raw
-rw-r--r--	63469	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_d.xml	blob \| history \| raw
-rw-r--r--	3034	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_restraints_s.xml	blob \| history \| raw
-rw-r--r--	63936	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_d.xml	blob \| history \| raw
-rw-r--r--	3667	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_simtemp_s.xml	blob \| history \| raw
-rw-r--r--	63496	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_d.xml	blob \| history \| raw
-rw-r--r--	3050	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_transformAtoB_s.xml	blob \| history \| raw
-rw-r--r--	63510	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_d.xml	blob \| history \| raw
-rw-r--r--	3049	FreeEnergyCalculationsAreEquivalentToReference_FreeEnergyReferenceTest_WithinTolerances_vdwalone_s.xml	blob \| history \| raw
-rw-r--r--	15470	MdrunTest_WritesHelp.xml	blob \| history \| raw
-rw-r--r--	228	MimicTest_AllQuantumMol.xml	blob \| history \| raw
-rw-r--r--	230	MimicTest_BondCuts.xml	blob \| history \| raw
-rw-r--r--	230	MimicTest_OneQuantumMol.xml	blob \| history \| raw
-rw-r--r--	229	MimicTest_TwoQuantumMol.xml	blob \| history \| raw
-rw-r--r--	654	MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_0.xml	blob \| history \| raw
-rw-r--r--	490	MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_1.xml	blob \| history \| raw
-rw-r--r--	655	MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_2.xml	blob \| history \| raw
-rw-r--r--	495	MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_3.xml	blob \| history \| raw
-rw-r--r--	506	MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_4.xml	blob \| history \| raw
-rw-r--r--	503	MinimizersWorkWithConstraints_EnergyMinimizationTest_WithinTolerances_5.xml	blob \| history \| raw
-rw-r--r--	336	MinimizersWork_EnergyMinimizationTest_WithinTolerances_0.xml	blob \| history \| raw
-rw-r--r--	414	MinimizersWork_EnergyMinimizationTest_WithinTolerances_1.xml	blob \| history \| raw
-rw-r--r--	418	MinimizersWork_EnergyMinimizationTest_WithinTolerances_2.xml	blob \| history \| raw
-rw-r--r--	669	MinimizersWork_EnergyMinimizationTest_WithinTolerances_3.xml	blob \| history \| raw
-rw-r--r--	510	MinimizersWork_EnergyMinimizationTest_WithinTolerances_4.xml	blob \| history \| raw
-rw-r--r--	514	MinimizersWork_EnergyMinimizationTest_WithinTolerances_5.xml	blob \| history \| raw
-rw-r--r--	2098	NormalModesWorks_NormalModesTest_WithinTolerances_0.xml	blob \| history \| raw
-rw-r--r--	6753	NormalModesWorks_NormalModesTest_WithinTolerances_1.xml	blob \| history \| raw
-rw-r--r--	2087	NormalModesWorks_NormalModesTest_WithinTolerances_2.xml	blob \| history \| raw
-rw-r--r--	781	NormalModesWorks_NormalModesTest_WithinTolerances_3.xml	blob \| history \| raw
-rw-r--r--	2083	NormalModesWorks_NormalModesTest_WithinTolerances_4.xml	blob \| history \| raw
-rw-r--r--	2525	PmeTest_ReproducesEnergies.xml	blob \| history \| raw
-rw-r--r--	324	PmeTest_ScalesTheBox.xml	blob \| history \| raw
-rw-r--r--	324	PmeTest_ScalesTheBoxWithWalls.xml	blob \| history \| raw
-rw-r--r--	1835	PullTest_PullIntegrationTest_WithinTolerances_0.xml	blob \| history \| raw
-rw-r--r--	1829	PullTest_PullIntegrationTest_WithinTolerances_1.xml	blob \| history \| raw
-rw-r--r--	1794	PullTest_PullIntegrationTest_WithinTolerances_2.xml	blob \| history \| raw
-rw-r--r--	1856	PullTest_PullIntegrationTest_WithinTolerances_3.xml	blob \| history \| raw
-rw-r--r--	135306	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	118054	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_1RanksPerSimulation_s.xml	blob \| history \| raw
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-rw-r--r--	58520	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_Crescale_4Ranks_2RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	135296	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	118033	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	67145	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	58513	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_NoseHoover_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	135289	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	118062	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_1RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	67145	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	58533	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_Crescale_4Ranks_2RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	135277	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	118047	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_1RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	67132	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	58525	ReplicaExchangeIsEquivalentToReferenceLeapFrog_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_md_Vrescale_ParrinelloRahman_4Ranks_2RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	129004	ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_d.xml	blob \| history \| raw
-rw-r--r--	112611	ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_1RanksPerSimulation_s.xml	blob \| history \| raw
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-rw-r--r--	55806	ReplicaExchangeIsEquivalentToReferenceVelocityVerlet_ReplicaExchangeRegressionTest_WithinTolerances_ReplExRegression_mdvv_NoseHoover_No_4Ranks_2RanksPerSimulation_s.xml	blob \| history \| raw
-rw-r--r--	202	Simple_TpiTest_ReproducesOutput_0.xml	blob \| history \| raw
-rw-r--r--	202	Simple_TpiTest_ReproducesOutput_1.xml	blob \| history \| raw