source: tests/regression/Fragmentation/Automation/testsuite-fragmentation-automation-mpqc-jobs.at@ cc5db5

Action_Thermostats Add_AtomRandomPerturbation Add_FitFragmentPartialChargesAction Add_RotateAroundBondAction Add_SelectAtomByNameAction Added_ParseSaveFragmentResults AddingActions_SaveParseParticleParameters Adding_Graph_to_ChangeBondActions Adding_MD_integration_tests Adding_ParticleName_to_Atom Adding_StructOpt_integration_tests AtomFragments Automaking_mpqc_open AutomationFragmentation_failures Candidate_v1.5.4 Candidate_v1.6.0 Candidate_v1.6.1 ChangeBugEmailaddress ChangingTestPorts ChemicalSpaceEvaluator CombiningParticlePotentialParsing Combining_Subpackages Debian_Package_split Debian_package_split_molecuildergui_only Disabling_MemDebug Docu_Python_wait EmpiricalPotential_contain_HomologyGraph EmpiricalPotential_contain_HomologyGraph_documentation Enable_parallel_make_install Enhance_userguide Enhanced_StructuralOptimization Enhanced_StructuralOptimization_continued Example_ManyWaysToTranslateAtom Exclude_Hydrogens_annealWithBondGraph FitPartialCharges_GlobalError Fix_BoundInBox_CenterInBox_MoleculeActions Fix_ChargeSampling_PBC Fix_ChronosMutex Fix_FitPartialCharges Fix_FitPotential_needs_atomicnumbers Fix_ForceAnnealing Fix_IndependentFragmentGrids Fix_ParseParticles Fix_ParseParticles_split_forward_backward_Actions Fix_PopActions Fix_QtFragmentList_sorted_selection Fix_Restrictedkeyset_FragmentMolecule Fix_StatusMsg Fix_StepWorldTime_single_argument Fix_Verbose_Codepatterns Fix_fitting_potentials Fixes ForceAnnealing_goodresults ForceAnnealing_oldresults ForceAnnealing_tocheck ForceAnnealing_with_BondGraph ForceAnnealing_with_BondGraph_continued ForceAnnealing_with_BondGraph_continued_betteresults ForceAnnealing_with_BondGraph_contraction-expansion FragmentAction_writes_AtomFragments FragmentMolecule_checks_bonddegrees GeometryObjects Gui_Fixes Gui_displays_atomic_force_velocity ImplicitCharges IndependentFragmentGrids IndependentFragmentGrids_IndividualZeroInstances IndependentFragmentGrids_IntegrationTest IndependentFragmentGrids_Sole_NN_Calculation JobMarket_RobustOnKillsSegFaults JobMarket_StableWorkerPool JobMarket_unresolvable_hostname_fix MoreRobust_FragmentAutomation ODR_violation_mpqc_open PartialCharges_OrthogonalSummation PdbParser_setsAtomName PythonUI_with_named_parameters QtGui_reactivate_TimeChanged_changes Recreated_GuiChecks Rewrite_FitPartialCharges RotateToPrincipalAxisSystem_UndoRedo SaturateAtoms_findBestMatching SaturateAtoms_singleDegree StoppableMakroAction Subpackage_CodePatterns Subpackage_JobMarket Subpackage_LinearAlgebra Subpackage_levmar Subpackage_mpqc_open Subpackage_vmg Switchable_LogView ThirdParty_MPQC_rebuilt_buildsystem TrajectoryDependenant_MaxOrder TremoloParser_IncreasedPrecision TremoloParser_MultipleTimesteps TremoloParser_setsAtomName Ubuntu_1604_changes stable
Last change on this file since cc5db5 was cc5db5, checked in by Frederik Heber <heber@…>, 13 years ago

Moved all MPQCCommand... to src/Jobs, controller,server,poolworker to src/.

  • this is preparatory for moving stuff in Fragmentation/Automation into own subpackage JobMarket.
  • first, we need to split off dependencies of Fragmentation/Automation on modules in src/Fragmentation (which is MPQC-related stuff).
  • added src/Fragmentation/Automation to INCLUDES for the moment.
  • TESTFIX: changed all executable paths in regression tests Fragmentation/ Automation.
  • Property mode set to 100644
File size: 2.4 KB
Line 
1### test mpqc jobs
2
3# perform test with PoolWorkers using stastand-inn mpqc
4AT_SETUP([Fragmentation - Automation: mpqc jobs])
5AT_KEYWORDS([fragmentation automation server poolworker mpqc])
6
7# check that ports are unique over all tests such that they may run in parallel
8WORKERPORT=1060
9CONTROLLERPORT=1061
10WORKERLISTENPORT=1062
11
12# create job files for stand-in mpqc
13i=0
14while test -e ${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment`printf %02d $i`.out; do
15 nr=`printf %02d $i`
16 echo "Creating Job${nr}.in"
17 echo "${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/BondFragment${nr}.out" >Job${nr}.in
18 ((i+=1))
19done
20
21# start service in background
22${AUTOTEST_PATH}/Server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
23server_pid=$!
24AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
25
26# add jobs
27AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command addjobs --executable "../../mpqc" --jobfiles Job??.in], 0, [ignore], [ignore], [kill $server_pid])
28
29# enlist a worker to work on jobs
30${AUTOTEST_PATH}/PoolWorker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
31worker_pid=$!
32AT_CHECK([sleep 5], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
33
34# send removeall to server such that all workers shutdown
35AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
36
37# check number of done jobs
38AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command receivempqc --fragment-path ${abs_top_srcdir}/tests/regression/Fragmentation/Automation/pre/], 0, [stdout], [ignore], [kill $server_pid])
39AT_CHECK([fgrep "There are 7 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid])
40AT_CHECK([fgrep "There are 23 atoms" stdout], 0, [ignore], [ignore], [kill $server_pid])
41AT_CHECK([fgrep "Resulting energy is -279.837" stdout], 0, [ignore], [ignore], [kill $server_pid])
42AT_CHECK([fgrep "Resulting forces are" stdout], 0, [ignore], [ignore], [kill $server_pid])
43
44# shutdown controller socket
45AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])
46
47# check that server is truely down
48AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
49AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
50
51AT_CLEANUP
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