1 | #
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2 | # MoleCuilder - creates and alters molecular systems
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3 | # Copyright (C) 2017 Frederik Heber
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4 | #
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5 | # This program is free software: you can redistribute it and/or modify
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6 | # it under the terms of the GNU General Public License as published by
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7 | # the Free Software Foundation, either version 3 of the License, or
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8 | # (at your option) any later version.
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9 | #
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10 | # This program is distributed in the hope that it will be useful,
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11 | # but WITHOUT ANY WARRANTY; without even the implied warranty of
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12 | # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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13 | # GNU General Public License for more details.
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14 | #
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15 | # You should have received a copy of the GNU General Public License
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16 | # along with this program. If not, see <http://www.gnu.org/licenses/>.
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17 | #
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18 | ### testing molecular dynamics simulation of ethane
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19 |
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20 | # perform test with PoolWorkers using molecuilder_poolworker
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21 | AT_SETUP([Molecular Dynamics - ethane])
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22 | AT_KEYWORDS([molecular-dynamics ethane])
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23 |
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24 | # check that ports are unique over all tests such that they may run in parallel
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25 | WORKERPORT=12110
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26 | CONTROLLERPORT=12111
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27 | WORKERLISTENPORT=12112
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28 |
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29 | # start service in background
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30 | ${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &
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31 | server_pid=$!
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32 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
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33 | AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])
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34 |
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35 | # enlist a worker to work on jobs
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36 | ../../molecuilder_poolworker -v 5 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
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37 | worker_pid=$!
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38 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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39 | AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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40 |
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41 | # create jobs via molecuilder
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42 | molfile="ethane.pdb"
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43 | outputfile="ethane.data"
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44 | AT_CHECK([cp -f ${abs_top_srcdir}/tests/integration/MolecularDynamics/pre/$molfile $molfile], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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45 | AT_CHECK([chmod +rw $molfile], 0)
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46 | AT_CHECK([../../molecuilder \
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47 | -i $molfile \
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48 | -o tremolo \
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49 | --set-tremolo-atomdata "Id type x=3 u=3 F=3 neighbors=2" \
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50 | --select-all-atoms \
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51 | --center-in-box "10,0,10,0,0,10" \
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52 | --set-boundary-conditions Wrap Wrap Wrap \
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53 | --update-molecules \
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54 | --set-parser-parameters mpqc \
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55 | --parser-parameters "theory=CLHF;basis=3-21G;" \
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56 | --molecular-dynamics \
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57 | --keep-bondgraph 1 \
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58 | --parse-state-files 0 \
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59 | --deltat 0.5 \
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60 | --steps 30 \
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61 | --order 2 \
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62 | --grid-level 4 \
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63 | --server-address 127.0.0.1 \
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64 | --server-port ${CONTROLLERPORT} \
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65 | --DoLongrange 0], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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66 |
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67 | # send removeall to server such that all workers shutdown
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68 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
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69 |
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70 | # check that worker is truely down
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71 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
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72 | AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
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73 |
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74 | # shutdown controller socket
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75 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])
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76 |
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77 | # check that server is truely down
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78 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
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79 | AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
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80 |
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81 | # check forces at initial two steps
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82 | lines=`echo "2+8+1+8" | bc`
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83 | AT_CHECK([head -n $lines $outputfile | diff - ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/ethane_initial_steps.data], 0)
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84 |
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85 | # check average temperature
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86 | tempfile="ethane.ekin"
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87 | AT_CHECK([../../molecuilder \
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88 | -i $outputfile \
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89 | --select-all-atoms \
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90 | --save-temperature $tempfile], 0, [ignore], [ignore])
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91 | AT_CHECK([diff $tempfile ${abs_top_srcdir}/tests/integration/MolecularDynamics/post/$tempfile], 0)
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92 |
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93 | AT_CLEANUP
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