GROMACS version: 2025.1
GROMACS modification: No
I am attempting to install GROMACS 2025.1 with the following input:
cmake .. -DGMX_BUILD_OWN_FFTW=ON -DREGRESSIONTEST_DOWNLOAD=ON -DCMAKE_C_COMPILER=gcc-11 -DCMAKE_CXX_COMPILER=g+±11 -DGMX_GPU=CUDA -DGMX_MPI=off -DCMAKE_INSTALL_PREFIX=$HOME/Science/GROMACS/gromacs-2025.1
It is failing on the first few regression tests and gives an assertion failure. I believe all compilers and needed prereqs should be correct. I have attatched the entire test output. Any ideas?
Test project /home/oskar/Science/GROMACS/gromacs-2025.1/build
Start 1: GmxapiExternalInterfaceTests
1/94 Test #1: GmxapiExternalInterfaceTests …***Failed 0.31 sec
[==========] Running 9 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 9 tests from GmxApiTest
[ RUN ] GmxApiTest.ApiRunnerRestrainedMD
Generating 1-4 interactions: fudge = 0.5
NOTE 1 [file spc_and_methane.top, line 33]:
The bond in molecule-type methane between atoms 1 C and 2 H1 has an
estimated oscillational period of 1.1e-02 ps, which is less than 10 times
the time step of 2.0e-03 ps.
Maybe you forgot to change the constraints mdp option.
Number of degrees of freedom in T-Coupling group System is 18.00
NOTE 2 [file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD_input.mdp]:
You are using a plain Coulomb cut-off, which might produce artifacts.
You might want to consider using PME electrostatics.
There were 2 NOTEs
Reading file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/gmxapi/cpp/tests/Testing/Temporary/GmxApiTest_ApiRunnerRestrainedMD.tpr, VERSION 2025.1 (single precision)
Program: gmxapi-test, version 2025.1
Source file: src/gromacs/commandline/filenm.cpp (line 179)
Function: opt2bSet(const char*, int, const t_filenm*)::<lambda()>
Assertion failed:
Condition: false
opt2bSet should be called with a valid option
For more information and tips for troubleshooting, please check the GROMACS
website at Common errors when using GROMACS - GROMACS 2025.1 documentation
Setting the LD random seed to -67773121
Generated 331705 of the 331705 non-bonded parameter combinations
Generated 331705 of the 331705 1-4 parameter combinations
Excluding 2 bonded neighbours molecule type ‘SOL’
Excluding 3 bonded neighbours molecule type ‘methane’
Taking velocities from ‘/home/oskar/Science/GROMACS/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro’
Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
Note that mdrun will redetermine rlist based on the actual pair-list setup
This run will generate roughly 0 Mb of data
Start 2: GmxapiInternalInterfaceTests
2/94 Test #2: GmxapiInternalInterfaceTests …Subprocess aborted***Exception: 1.44 sec
[==========] Running 2 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 2 tests from GmxApiTest
[ RUN ] GmxApiTest.BuildApiWorkflowImpl
Generating 1-4 interactions: fudge = 0.5
NOTE 1 [file spc_and_methane.top, line 33]:
The bond in molecule-type methane between atoms 1 C and 2 H1 has an
estimated oscillational period of 1.1e-02 ps, which is less than 10 times
the time step of 2.0e-03 ps.
Maybe you forgot to change the constraints mdp option.
Number of degrees of freedom in T-Coupling group System is 18.00
NOTE 2 [file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_BuildApiWorkflowImpl_input.mdp]:
You are using a plain Coulomb cut-off, which might produce artifacts.
You might want to consider using PME electrostatics.
There were 2 NOTEs
Setting the LD random seed to 933584831
Generated 331705 of the 331705 non-bonded parameter combinations
Generated 331705 of the 331705 1-4 parameter combinations
Excluding 2 bonded neighbours molecule type ‘SOL’
Excluding 3 bonded neighbours molecule type ‘methane’
Taking velocities from ‘/home/oskar/Science/GROMACS/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro’
Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
Note that mdrun will redetermine rlist based on the actual pair-list setup
This run will generate roughly 0 Mb of data
[ OK ] GmxApiTest.BuildApiWorkflowImpl (146 ms)
[ RUN ] GmxApiTest.CreateApiWorkflow
Generating 1-4 interactions: fudge = 0.5
NOTE 1 [file spc_and_methane.top, line 33]:
The bond in molecule-type methane between atoms 1 C and 2 H1 has an
estimated oscillational period of 1.1e-02 ps, which is less than 10 times
the time step of 2.0e-03 ps.
Maybe you forgot to change the constraints mdp option.
Number of degrees of freedom in T-Coupling group System is 18.00
NOTE 2 [file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/gmxapi/cpp/workflow/tests/Testing/Temporary/GmxApiTest_CreateApiWorkflow_input.mdp]:
You are using a plain Coulomb cut-off, which might produce artifacts.
You might want to consider using PME electrostatics.
There were 2 NOTEs
Setting the LD random seed to 1325202875
Generated 331705 of the 331705 non-bonded parameter combinations
Generated 331705 of the 331705 1-4 parameter combinations
Excluding 2 bonded neighbours molecule type ‘SOL’
Excluding 3 bonded neighbours molecule type ‘methane’
Taking velocities from ‘/home/oskar/Science/GROMACS/gromacs-2025.1/src/testutils/simulationdatabase/spc_and_methane.gro’
Determining Verlet buffer for a tolerance of 0.005 kJ/mol/ps at 298 K
Calculated rlist for 1x1 atom pair-list as 1.077 nm, buffer size 0.077 nm
Set rlist, assuming 4x4 atom pair-list, to 1.057 nm, buffer size 0.057 nm
Note that mdrun will redetermine rlist based on the actual pair-list setup
This run will generate roughly 0 Mb of data
[ OK ] GmxApiTest.CreateApiWorkflow (132 ms)
[----------] 2 tests from GmxApiTest (279 ms total)
[----------] Global test environment tear-down
[==========] 2 tests from 1 test suite ran. (355 ms total)
[ PASSED ] 2 tests.
double free or corruption (!prev)
Start 3: NbLibListedForcesTests
3/94 Test #3: NbLibListedForcesTests …Subprocess aborted***Exception: 1.08 sec
[==========] Running 44 tests from 22 test suites.
[----------] Global test environment set-up.
[----------] 8 tests from NBlibTest
[ RUN ] NBlibTest.BondTypesOperatorEqualWorks
[ OK ] NBlibTest.BondTypesOperatorEqualWorks (0 ms)
[ RUN ] NBlibTest.BondTypesLessThanWorks
[ OK ] NBlibTest.BondTypesLessThanWorks (0 ms)
[ RUN ] NBlibTest.CanSplitListedWork
[ OK ] NBlibTest.CanSplitListedWork (0 ms)
[ RUN ] NBlibTest.ListedForceBuffer
[ OK ] NBlibTest.ListedForceBuffer (0 ms)
[ RUN ] NBlibTest.ListedForceCalculatorCanConstruct
[ OK ] NBlibTest.ListedForceCalculatorCanConstruct (0 ms)
[ RUN ] NBlibTest.GmxToNblibConversionAllTypes
Fatal glibc error: malloc.c:2599 (sysmalloc): assertion failed: (old_top == initial_top (av) && old_size == 0) || ((unsigned long) (old_size) >= MINSIZE && prev_inuse (old_top) && ((unsigned long) old_end & (pagesize - 1)) == 0)
Start 4: NbLibSamplesTestArgon
4/94 Test #4: NbLibSamplesTestArgon … Passed 0.01 sec
Start 5: NbLibSamplesTestMethaneWater
5/94 Test #5: NbLibSamplesTestMethaneWater … Passed 0.01 sec
Start 6: NbLibUtilTests
6/94 Test #6: NbLibUtilTests …Subprocess aborted***Exception: 1.08 sec
[==========] Running 16 tests from 2 test suites.
[----------] Global test environment set-up.
[----------] 6 tests from NBlibTest
[ RUN ] NBlibTest.isRealValued
[ OK ] NBlibTest.isRealValued (0 ms)
[ RUN ] NBlibTest.checkNumericValuesHasNan
[ OK ] NBlibTest.checkNumericValuesHasNan (0 ms)
[ RUN ] NBlibTest.checkNumericValuesHasInf
[ OK ] NBlibTest.checkNumericValuesHasInf (0 ms)
[ RUN ] NBlibTest.GeneratedVelocitiesAreCorrect
Velocities were taken from a Maxwell distribution at 300 K
[ OK ] NBlibTest.GeneratedVelocitiesAreCorrect (0 ms)
[ RUN ] NBlibTest.generateVelocitySize
Velocities were taken from a Maxwell distribution at 300 K
[ OK ] NBlibTest.generateVelocitySize (0 ms)
[ RUN ] NBlibTest.generateVelocityCheckNumbers
Velocities were taken from a Maxwell distribution at 300 K
[ OK ] NBlibTest.generateVelocityCheckNumbers (0 ms)
[----------] 6 tests from NBlibTest (0 ms total)
[----------] 10 tests from NblibTraitsUtils
[ RUN ] NblibTraitsUtils.FuseTwo
[ OK ] NblibTraitsUtils.FuseTwo (0 ms)
[ RUN ] NblibTraitsUtils.Fuse
[ OK ] NblibTraitsUtils.Fuse (0 ms)
[ RUN ] NblibTraitsUtils.Repeat
[ OK ] NblibTraitsUtils.Repeat (0 ms)
[ RUN ] NblibTraitsUtils.FindIndexTuple1
[ OK ] NblibTraitsUtils.FindIndexTuple1 (0 ms)
[ RUN ] NblibTraitsUtils.FindIndexTuple2
[ OK ] NblibTraitsUtils.FindIndexTuple2 (0 ms)
[ RUN ] NblibTraitsUtils.FindIndexTypeList1
[ OK ] NblibTraitsUtils.FindIndexTypeList1 (0 ms)
[ RUN ] NblibTraitsUtils.FindIndexTypeList2
[ OK ] NblibTraitsUtils.FindIndexTypeList2 (0 ms)
[ RUN ] NblibTraitsUtils.Contains
[ OK ] NblibTraitsUtils.Contains (0 ms)
[ RUN ] NblibTraitsUtils.FindIndexTupleRepeated
[ OK ] NblibTraitsUtils.FindIndexTupleRepeated (0 ms)
[ RUN ] NblibTraitsUtils.FindIndexTypeListRepeated
[ OK ] NblibTraitsUtils.FindIndexTypeListRepeated (0 ms)
[----------] 10 tests from NblibTraitsUtils (0 ms total)
[----------] Global test environment tear-down
[==========] 16 tests from 2 test suites ran. (0 ms total)
[ PASSED ] 16 tests.
double free or corruption (!prev)
Start 7: NbLibSetupTests
7/94 Test #7: NbLibSetupTests …***Failed 0.01 sec
/home/oskar/Science/GROMACS/gromacs-2025.1/build/bin/nblib-setup-test: symbol lookup error: /home/oskar/Science/GROMACS/gromacs-2025.1/build/bin/nblib-setup-test: undefined symbol: _ZN5nblib19findNumEnergyGroupsEN3gmx8ArrayRefIiEE
Start 8: NbLibTprTests
8/94 Test #8: NbLibTprTests …***Exception: SegFault 1.17 sec
[==========] Running 4 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 4 tests from TprReaderTest
[ RUN ] TprReaderTest.SimDBTprIsCreated
NOTE 1 [file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]:
With Verlet lists the optimal nstlist is >= 10, with GPUs >= 20. Note
that with the Verlet scheme, nstlist has no effect on the accuracy of
your simulation.
NOTE 2 [file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]:
Setting nstcalcenergy (100) equal to nstenergy (4)
Number of degrees of freedom in T-Coupling group System is 33.00
NOTE 3 [file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated_input.mdp]:
NVE simulation: will use the initial temperature of 68.810 K for
determining the Verlet buffer size
There were 3 NOTEs
Reading file /home/oskar/Science/GROMACS/gromacs-2025.1/build/api/nblib/tests/Testing/Temporary/TprReaderTest_SimDBTprIsCreated.tpr, VERSION 2025.1 (single precision)
Start 9: NbLibIntegrationTests
9/94 Test #9: NbLibIntegrationTests …Subprocess aborted***Exception: 1.08 sec
[==========] Running 20 tests from 1 test suite.
[----------] Global test environment set-up.
[----------] 20 tests from NBlibTest
[ RUN ] NBlibTest.GmxForceCalculatorCanCompute
[ OK ] NBlibTest.GmxForceCalculatorCanCompute (0 ms)
[ RUN ] NBlibTest.ArgonVirialsAreCorrect
[ OK ] NBlibTest.ArgonVirialsAreCorrect (0 ms)
[ RUN ] NBlibTest.ArgonEnergiesAreCorrect
[ OK ] NBlibTest.ArgonEnergiesAreCorrect (0 ms)
[ RUN ] NBlibTest.SpcMethanolEnergiesAreCorrect
[ OK ] NBlibTest.SpcMethanolEnergiesAreCorrect (0 ms)
[ RUN ] NBlibTest.SpcMethanolForcesAreCorrect
[ OK ] NBlibTest.SpcMethanolForcesAreCorrect (0 ms)
[ RUN ] NBlibTest.ExpectedNumberOfForces
[ OK ] NBlibTest.ExpectedNumberOfForces (0 ms)
[ RUN ] NBlibTest.CanIntegrateSystem
[ OK ] NBlibTest.CanIntegrateSystem (0 ms)
[ RUN ] NBlibTest.UpdateChangesForces
[ OK ] NBlibTest.UpdateChangesForces (0 ms)
[ RUN ] NBlibTest.ArgonOplsaForcesAreCorrect
[ OK ] NBlibTest.ArgonOplsaForcesAreCorrect (0 ms)
[ RUN ] NBlibTest.ArgonGromos43A1ForcesAreCorrect
[ OK ] NBlibTest.ArgonGromos43A1ForcesAreCorrect (0 ms)
[ RUN ] NBlibTest.CanConstructSimulationState
[ OK ] NBlibTest.CanConstructSimulationState (0 ms)
[ RUN ] NBlibTest.SimulationStateThrowsCoordinateNAN
[ OK ] NBlibTest.SimulationStateThrowsCoordinateNAN (0 ms)
[ RUN ] NBlibTest.SimulationStateThrowsCoordinateINF
[ OK ] NBlibTest.SimulationStateThrowsCoordinateINF (0 ms)
[ RUN ] NBlibTest.SimulationStateThrowsVelocityNAN
[ OK ] NBlibTest.SimulationStateThrowsVelocityNAN (0 ms)
[ RUN ] NBlibTest.SimulationStateThrowsVelocityINF
[ OK ] NBlibTest.SimulationStateThrowsVelocityINF (0 ms)
[ RUN ] NBlibTest.SimulationStateCanMove
[ OK ] NBlibTest.SimulationStateCanMove (0 ms)
[ RUN ] NBlibTest.SimulationStateCanAssign
[ OK ] NBlibTest.SimulationStateCanAssign (0 ms)
[ RUN ] NBlibTest.SimulationStateHasBox
[ OK ] NBlibTest.SimulationStateHasBox (0 ms)
[ RUN ] NBlibTest.SimulationStateHasCorrectCoordinates
[ OK ] NBlibTest.SimulationStateHasCorrectCoordinates (0 ms)
[ RUN ] NBlibTest.SimulationStateHasCorrectVelocities
[ OK ] NBlibTest.SimulationStateHasCorrectVelocities (0 ms)
[----------] 20 tests from NBlibTest (1 ms total)
[----------] Global test environment tear-down
[==========] 20 tests from 1 test suite ran. (1 ms total)
[ PASSED ] 20 tests.
double free or corruption (!prev)
Start 10: NbLibIntegratorTests
10/94 Test #10: NbLibIntegratorTests …Subprocess aborted***Exception: 1.08 sec
[==========] Running 1 test from 1 test suite.
[----------] Global test environment set-up.
[----------] 1 test from NBlibTest
[ RUN ] NBlibTest.IntegratorWorks
[ OK ] NBlibTest.IntegratorWorks (0 ms)
[----------] 1 test from NBlibTest (0 ms total)
[----------] Global test environment tear-down
[==========] 1 test from 1 test suite ran. (0 ms total)
[ PASSED ] 1 test.
double free or corruption (!prev)
Start 11: TestUtilsUnitTests
11/94 Test #11: TestUtilsUnitTests … Passed 0.01 sec
Start 12: TestUtilsMpiUnitTests
12/94 Test #12: TestUtilsMpiUnitTests … Passed 0.01 sec
Start 13: UtilityUnitTests
13/94 Test #13: UtilityUnitTests … Passed 0.01 sec
Start 14: UtilityMpiUnitTests
14/94 Test #14: UtilityMpiUnitTests … Passed 0.01 sec
Start 15: GmxlibTests
15/94 Test #15: GmxlibTests … Passed 0.01 sec
Start 16: MdlibUnitTest
16/94 Test #16: MdlibUnitTest … Passed 0.23 sec
Start 17: AwhTest
17/94 Test #17: AwhTest … Passed 0.03 sec
Start 18: DensityFittingAppliedForcesUnitTest
18/94 Test #18: DensityFittingAppliedForcesUnitTest … Passed 0.01 sec
Start 19: QMMMAppliedForcesUnitTest
19/94 Test #19: QMMMAppliedForcesUnitTest … Passed 0.02 sec
Start 20: ColvarsAppliedForcesUnitTest
20/94 Test #20: ColvarsAppliedForcesUnitTest … Passed 0.04 sec
Start 21: PlumedAppliedForcesUnitTests
21/94 Test #21: PlumedAppliedForcesUnitTests … Passed 0.17 sec
Start 22: PlumedMDTests
22/94 Test #22: PlumedMDTests … Passed 0.10 sec
Start 23: NNPotAppliedForcesUnitTest
23/94 Test #23: NNPotAppliedForcesUnitTest … Passed 0.16 sec
Start 24: AppliedForcesUnitTest
24/94 Test #24: AppliedForcesUnitTest … Passed 0.01 sec
Start 25: ListedForcesTest
25/94 Test #25: ListedForcesTest … Passed 0.01 sec
Start 26: NbnxmTests
26/94 Test #26: NbnxmTests … Passed 0.14 sec
Start 27: NbnxmGpuTests
27/94 Test #27: NbnxmGpuTests … Passed 0.15 sec
Start 28: CommandLineUnitTests
28/94 Test #28: CommandLineUnitTests … Passed 0.01 sec
Start 29: DomDecTests
29/94 Test #29: DomDecTests … Passed 0.01 sec
Start 30: DomDecMpiTests
30/94 Test #30: DomDecMpiTests … Passed 0.15 sec
Start 31: EwaldUnitTests
31/94 Test #31: EwaldUnitTests … Passed 0.44 sec
Start 32: FFTUnitTests
32/94 Test #32: FFTUnitTests … Passed 0.18 sec
Start 33: GpuUtilsUnitTests
33/94 Test #33: GpuUtilsUnitTests … Passed 0.20 sec
Start 34: HardwareUnitTests
34/94 Test #34: HardwareUnitTests … Passed 0.10 sec
Start 35: MathUnitTests
35/94 Test #35: MathUnitTests … Passed 0.03 sec
Start 36: MdrunUtilityUnitTests
36/94 Test #36: MdrunUtilityUnitTests … Passed 0.01 sec
Start 37: MdrunUtilityMpiUnitTests
37/94 Test #37: MdrunUtilityMpiUnitTests … Passed 0.01 sec
Start 38: MDSpanTests
38/94 Test #38: MDSpanTests … Passed 0.01 sec
Start 39: MdtypesUnitTest
39/94 Test #39: MdtypesUnitTest … Passed 0.02 sec
Start 40: OnlineHelpUnitTests
40/94 Test #40: OnlineHelpUnitTests … Passed 0.01 sec
Start 41: OptionsUnitTests
41/94 Test #41: OptionsUnitTests … Passed 0.01 sec
Start 42: PbcutilUnitTest
42/94 Test #42: PbcutilUnitTest … Passed 0.01 sec
Start 43: RandomUnitTests
43/94 Test #43: RandomUnitTests … Passed 0.01 sec
Start 44: RestraintTests
44/94 Test #44: RestraintTests … Passed 0.01 sec
Start 45: TableUnitTests
45/94 Test #45: TableUnitTests … Passed 0.03 sec
Start 46: TaskAssignmentUnitTests
46/94 Test #46: TaskAssignmentUnitTests … Passed 0.01 sec
Start 47: GmxTimingTests
47/94 Test #47: GmxTimingTests … Passed 0.01 sec
Start 48: TopologyTest
48/94 Test #48: TopologyTest … Passed 0.01 sec
Start 49: PullTest
49/94 Test #49: PullTest … Passed 0.01 sec
Start 50: SimdUnitTests
50/94 Test #50: SimdUnitTests … Passed 0.01 sec
Start 51: CompatibilityHelpersTests
51/94 Test #51: CompatibilityHelpersTests … Passed 0.01 sec
Start 52: GmxAnaTest
52/94 Test #52: GmxAnaTest … Passed 0.33 sec
Start 53: GmxPreprocessTests
53/94 Test #53: GmxPreprocessTests … Passed 0.54 sec
Start 54: Pdb2gmx1Test
54/94 Test #54: Pdb2gmx1Test … Passed 0.28 sec
Start 55: Pdb2gmx2Test
55/94 Test #55: Pdb2gmx2Test … Passed 0.36 sec
Start 56: Pdb2gmx3Test
56/94 Test #56: Pdb2gmx3Test … Passed 0.54 sec
Start 57: CorrelationsTest
57/94 Test #57: CorrelationsTest … Passed 0.16 sec
Start 58: AnalysisDataUnitTests
58/94 Test #58: AnalysisDataUnitTests … Passed 0.01 sec
Start 59: CoordinateIOTests
59/94 Test #59: CoordinateIOTests … Passed 0.03 sec
Start 60: TrajectoryAnalysisUnitTests
60/94 Test #60: TrajectoryAnalysisUnitTests … Passed 2.86 sec
Start 61: EnergyAnalysisUnitTests
61/94 Test #61: EnergyAnalysisUnitTests … Passed 0.03 sec
Start 62: ToolUnitTests
62/94 Test #62: ToolUnitTests … Passed 1.03 sec
Start 63: ToolWithLeaksUnitTests
63/94 Test #63: ToolWithLeaksUnitTests … Passed 0.27 sec
Start 64: FileIOTests
64/94 Test #64: FileIOTests … Passed 0.01 sec
Start 65: SelectionUnitTests
65/94 Test #65: SelectionUnitTests … Passed 0.06 sec
Start 66: MdrunOutputTests
66/94 Test #66: MdrunOutputTests … Passed 1.53 sec
Start 67: MdrunModulesTests
67/94 Test #67: MdrunModulesTests … Passed 1.38 sec
Start 68: MdrunIOTests
68/94 Test #68: MdrunIOTests … Passed 15.68 sec
Start 69: MdrunTestsOneRank
69/94 Test #69: MdrunTestsOneRank … Passed 4.67 sec
Start 70: MdrunTestsTwoRanks
70/94 Test #70: MdrunTestsTwoRanks … Passed 4.70 sec
Start 71: MdrunSingleRankAlgorithmsTests
71/94 Test #71: MdrunSingleRankAlgorithmsTests … Passed 1.37 sec
Start 72: Minimize1RankTests
72/94 Test #72: Minimize1RankTests … Passed 1.40 sec
Start 73: Minimize2RankTests
73/94 Test #73: Minimize2RankTests … Passed 1.30 sec
Start 74: MdrunNonIntegratorTests
74/94 Test #74: MdrunNonIntegratorTests … Passed 9.99 sec
Start 75: MdrunTpiTests
75/94 Test #75: MdrunTpiTests … Passed 0.51 sec
Start 76: MdrunMpiTests
76/94 Test #76: MdrunMpiTests … Passed 2.37 sec
Start 77: MdrunMultiSimTests
77/94 Test #77: MdrunMultiSimTests … Passed 0.09 sec
Start 78: MdrunMultiSimReplexTests
78/94 Test #78: MdrunMultiSimReplexTests … Passed 0.10 sec
Start 79: MdrunMultiSimReplexEquivalenceTests
79/94 Test #79: MdrunMultiSimReplexEquivalenceTests … Passed 0.01 sec
Start 80: MdrunMpi1RankPmeTests
80/94 Test #80: MdrunMpi1RankPmeTests … Passed 1.53 sec
Start 81: MdrunMpi2RankPmeTests
81/94 Test #81: MdrunMpi2RankPmeTests … Passed 1.92 sec
Start 82: MdrunCoordinationBasicTests1Rank
82/94 Test #82: MdrunCoordinationBasicTests1Rank … Passed 0.75 sec
Start 83: MdrunCoordinationBasicTests2Ranks
83/94 Test #83: MdrunCoordinationBasicTests2Ranks … Passed 0.76 sec
Start 84: MdrunCoordinationCouplingTests1Rank
84/94 Test #84: MdrunCoordinationCouplingTests1Rank … Passed 16.44 sec
Start 85: MdrunCoordinationCouplingTests2Ranks
85/94 Test #85: MdrunCoordinationCouplingTests2Ranks … Passed 17.39 sec
Start 86: MdrunCoordinationConstraintsTests1Rank
86/94 Test #86: MdrunCoordinationConstraintsTests1Rank … Passed 18.94 sec
Start 87: MdrunCoordinationConstraintsTests2Ranks
87/94 Test #87: MdrunCoordinationConstraintsTests2Ranks … Passed 19.64 sec
Start 88: MdrunFEPTests
88/94 Test #88: MdrunFEPTests … Passed 2.40 sec
Start 89: MdrunPullTests
89/94 Test #89: MdrunPullTests … Passed 1.14 sec
Start 90: MdrunRotationTests
90/94 Test #90: MdrunRotationTests … Passed 1.60 sec
Start 91: MdrunSimulatorComparison
91/94 Test #91: MdrunSimulatorComparison … Passed 0.01 sec
Start 92: MdrunVirtualSiteTests
92/94 Test #92: MdrunVirtualSiteTests … Passed 2.47 sec
Start 93: regressiontests/complex
93/94 Test #93: regressiontests/complex … Passed 56.64 sec
Start 94: regressiontests/essentialdynamics
94/94 Test #94: regressiontests/essentialdynamics … Passed 2.53 sec
91% tests passed, 8 tests failed out of 94
Label Time Summary:
GTest = 262.91 secproc (90 tests)
IntegrationTest = 139.92 secproc (29 tests)
MpiTest = 174.46 secproc (21 tests)
QuickGpuTest = 42.81 secproc (23 tests)
SlowGpuTest = 266.39 secproc (16 tests)
SlowTest = 117.81 secproc (14 tests)
UnitTest = 5.18 sec*proc (47 tests)
Total Test time (real) = 205.46 sec
The following tests FAILED:
1 - GmxapiExternalInterfaceTests (Failed)
2 - GmxapiInternalInterfaceTests (Subprocess aborted)
3 - NbLibListedForcesTests (Subprocess aborted)
6 - NbLibUtilTests (Subprocess aborted)
7 - NbLibSetupTests (Failed)
8 - NbLibTprTests (SEGFAULT)
9 - NbLibIntegrationTests (Subprocess aborted)
10 - NbLibIntegratorTests (Subprocess aborted)
Errors while running CTest
make[3]: *** [CMakeFiles/run-ctest-nophys.dir/build.make:71: CMakeFiles/run-ctest-nophys] Error 8
make[2]: *** [CMakeFiles/Makefile2:3403: CMakeFiles/run-ctest-nophys.dir/all] Error 2
make[1]: *** [CMakeFiles/Makefile2:3436: CMakeFiles/check.dir/rule] Error 2
make: *** [Makefile:628: check] Error 2