source: tests/integration/testsuite-integration-mpqc-jobs.at@ ae14a1

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 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_oldresults 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
Last change on this file since ae14a1 was ae14a1, checked in by Frederik Heber <frederik.heber@…>, 8 years ago

Ports used by regression tests are now between 11024 and 19999.

  • this should hopefully avoid collisions when testing.
  • Property mode set to 100644
File size: 3.5 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 molecuilder_poolworker
21AT_SETUP([Integration - fragmentation plus automated fragment calculation via mpqc])
22AT_KEYWORDS([fragmentation automation server poolworker molecuilder_poolworker])
23
24# check that ports are unique over all tests such that they may run in parallel
25WORKERPORT=12020
26CONTROLLERPORT=12021
27WORKERLISTENPORT=12022
28
29# start service in background
30${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
31server_pid=$!
32AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
33AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])
34
35# enlist a worker to work on jobs
36../../molecuilder_poolworker -v 5 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
37worker_pid=$!
38AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
39AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
40
41# create jobs via molecuilder
42molfile="ethane.pdb"
43AT_CHECK([cp -f ${abs_top_srcdir}/tests/integration/pre/ethane.pdb $molfile], 0)
44AT_CHECK([chmod +rw $molfile], 0)
45AT_CHECK([../../molecuilder \
46 -i $molfile \
47 --select-all-atoms \
48 --update-molecules \
49 --set-parser-parameters mpqc \
50 --parser-parameters "theory=CLHF;basis=3-21G;" \
51 --fragment-molecule BondFragment \
52 --order 2 \
53 --grid-level 5 \
54 --fragment-automation \
55 --server-address 127.0.0.1 \
56 --server-port ${CONTROLLERPORT} \
57 --DoLongrange 0 \
58 --verbose 3 \
59 --analyse-fragment-results results.dat], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
60
61# send removeall to server such that all workers shutdown
62AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
63
64# check that worker is truely down
65AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
66AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
67
68# check number of done jobs
69AT_CHECK([fgrep "There are 3 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid])
70AT_CHECK([fgrep "There are 1 molecules to consider" stdout], 0, [ignore], [ignore], [kill $server_pid])
71AT_CHECK([fgrep "8 atoms selected." stdout], 0, [ignore], [ignore], [kill $server_pid])
72AT_CHECK([tail -n 1 BondFragment_Energy.dat | awk '{if ($2!=-78.79298686) exit 1}'], 0, [ignore], [ignore], [kill $server_pid])
73
74# shutdown controller socket
75AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])
76
77# check that server is truely down
78AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
79AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
80
81AT_CLEANUP
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