Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.1
Candidate_v1.7.0
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since aed262 was fbf005, checked in by Frederik Heber <heber@…>, 9 years ago |
|
HUGE: Extracted libmolecuilder_mpqc that is now linked to poolworker.
- This stops the problems with MemDebug and mpqc when linking against
libLinearAlgebra in debug mode: static global variables in libLinAlg are
allocated using MemDebug (prefixed with a checksum) but are deallocated
using normal libc's free() on exit. This causes an invalid free() as the
ptr given to free points inside the block and not at its start.
The problem comes from mpqc's use of own new and delete implementation. I'm
guessing its reference counting is the culprit. Hence, we need to separate
these two compilations from another in different units/libraries.
Therefore, we have split off libmolecuilder_mpqc, .._mpqc_extract and
additionally place the MPQCJob::Work() implementation inside
libMolecuilderJobs_Work.
- libmolecuilder_mpqc contains all MPQC's code in mpqc.cc (and linked
libraries) that is not the main() function.
- libmolecuilder_mpqc_extract contains functions that extract results such
as energies, forces, charge grids from the obtained mpqc solution. These
were added by myself to the mpqc code before.
- molecuilder_mpqc is then linked against a NoOp .._extract library version.
Thereby, it does not use any of the Molecuilder or related libraries and
does not come in contact with MemDebug.
- molecuilder_poolworker however is linked with the full .._extract library
and hence performs these extractions.
- poolworker now executes MPQCJob, MPQCCommandJob, and VMGJob and therefore
needs to enforce binding to all of them.
- TESTS: renamed molecuilder_mpqc.in to molecuilder_poolworker.in.
|
-
Property mode
set to
100644
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|
File size:
300 bytes
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| Line | |
|---|
| 1 | #!/bin/sh
|
|---|
| 2 | #
|
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| 3 | # wrapper for testing molecuilder
|
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| 4 |
|
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| 5 | . ../../atlocal
|
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| 6 |
|
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| 7 | SCLIBDIR="@abs_top_srcdir@/ThirdParty/mpqc_open/lib"
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| 8 | export SCLIBDIR
|
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| 9 |
|
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| 10 | if test -e ${AUTOTEST_PATH}/molecuilder_poolworker; then
|
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| 11 | ${AUTOTEST_PATH}/molecuilder_poolworker $@
|
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| 12 | else
|
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| 13 | echo "Could not find molecuilder_poolworker."
|
|---|
| 14 | exit 127
|
|---|
| 15 | fi
|
|---|
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