source: tests/JobMarket/testsuite-jobmarket-mpqc-jobs.at@ 321470

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 321470 was 6253ed, checked in by Frederik Heber <heber@…>, 12 years ago

FIX: Added license disclaimer to every testfile .at of the testsuite as well.

  • so far, there was no disclaimer on the copyright of the code.
  • Property mode set to 100644
File size: 3.2 KB
Line 
1#
2# MoleCuilder - creates and alters molecular systems
3# Copyright (C) 2008-2012 University of Bonn
4#
5# This program is free software: you can redistribute it and/or modify
6# it under the terms of the GNU General Public License as published by
7# the Free Software Foundation, either version 3 of the License, or
8# (at your option) any later version.
9#
10# This program is distributed in the hope that it will be useful,
11# but WITHOUT ANY WARRANTY; without even the implied warranty of
12# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
13# GNU General Public License for more details.
14#
15# You should have received a copy of the GNU General Public License
16# along with this program. If not, see <http://www.gnu.org/licenses/>.
17#
18### test mpqc jobs
19
20# perform test with PoolWorkers using stastand-inn mpqc
21AT_SETUP([Fragmentation - Automation: mpqc jobs])
22AT_KEYWORDS([fragmentation automation server poolworker mpqc])
23
24# check that ports are unique over all tests such that they may run in parallel
25WORKERPORT=1060
26CONTROLLERPORT=1061
27WORKERLISTENPORT=1062
28
29# create job files for stand-in mpqc
30i=0
31while test -e ${abs_top_srcdir}/tests/JobMarket/pre/BondFragment`printf %02d $i`.out; do
32 nr=`printf %02d $i`
33 echo "Creating Job${nr}.in"
34 echo "${abs_top_srcdir}/tests/JobMarket/pre/BondFragment${nr}.out" >Job${nr}.in
35 ((i+=1))
36done
37
38# start service in background
39${AUTOTEST_PATH}/Server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
40server_pid=$!
41AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
42
43# add jobs
44AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command addjobs --executable "../../mpqc" --jobfiles Job??.in], 0, [ignore], [ignore], [kill $server_pid])
45
46# enlist a worker to work on jobs
47${AUTOTEST_PATH}/PoolWorker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
48worker_pid=$!
49AT_CHECK([sleep 5], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
50
51# send removeall to server such that all workers shutdown
52AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
53
54# check number of done jobs
55NoJobs=`ls -l ${abs_top_srcdir}/tests/JobMarket/pre/BondFragment* 2>/dev/null | wc -l`
56AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command receivempqc --fragment-path ${abs_top_srcdir}/tests/JobMarket/pre/ --ids `seq --sep=" " 1 $NoJobs`], 0, [stdout], [ignore], [kill $server_pid])
57AT_CHECK([fgrep "There are 7 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid])
58AT_CHECK([fgrep "There are 23 atoms" stdout], 0, [ignore], [ignore], [kill $server_pid])
59AT_CHECK([fgrep "Resulting energy is -279.837" stdout], 0, [ignore], [ignore], [kill $server_pid])
60AT_CHECK([fgrep "Resulting forces are" stdout], 0, [ignore], [ignore], [kill $server_pid])
61
62# shutdown controller socket
63AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])
64
65# check that server is truely down
66AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
67AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
68
69AT_CLEANUP
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