| 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 | ### fragment the molecule and check the number of configs
|
|---|
| 19 |
|
|---|
| 20 | AT_SETUP([Examples - Simple h2o calculation])
|
|---|
| 21 | AT_KEYWORDS([fragmentation automation molecuilder server mpqc example])
|
|---|
| 22 |
|
|---|
| 23 | # check that ports are unique over all tests such that they may run in parallel
|
|---|
| 24 | WORKERPORT=14005
|
|---|
| 25 | CONTROLLERPORT=14006
|
|---|
| 26 | WORKERLISTENPORT=14007
|
|---|
| 27 |
|
|---|
| 28 | # start service in background
|
|---|
| 29 | ${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT &
|
|---|
| 30 | server_pid=$!
|
|---|
| 31 | AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
|
|---|
| 32 |
|
|---|
| 33 | # enlist a worker to work on jobs
|
|---|
| 34 | ../../molecuilder_poolworker -v 5 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
|
|---|
| 35 | worker_pid=$!
|
|---|
| 36 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 37 |
|
|---|
| 38 | # use molecuilder to add jobs, wait for their completion and obtain results
|
|---|
| 39 | AT_CHECK([../../molecuilder \
|
|---|
| 40 | -i ${abs_top_srcdir}/tests/Examples/Simple/pre/water.pdb \
|
|---|
| 41 | -v 3 --select-all-atoms \
|
|---|
| 42 | --fragment-molecule BondFragment \
|
|---|
| 43 | --order 1 \
|
|---|
| 44 | --distance 2 \
|
|---|
| 45 | --fragment-automation \
|
|---|
| 46 | --server-address 127.0.0.1 \
|
|---|
| 47 | --server-port $CONTROLLERPORT \
|
|---|
| 48 | --DoLongrange 0], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 49 | AT_CHECK([fgrep "There are 1 fragments" stdout], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 50 | AT_CHECK([fgrep "Energy: -75.6976" stdout], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 51 | AT_CHECK([egrep 'Forces: .-4.64797e-16,1.53012e-17,0.0915748.; .-0.0764258,4.19204e-18,-0.0457874.; .0.0764258,-1.94932e-17,-0.0457874.' stdout], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 52 |
|
|---|
| 53 | # send removeall to server such that all workers shutdown
|
|---|
| 54 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 55 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 56 | AT_CHECK([kill -s 0 $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
|
|---|
| 57 |
|
|---|
| 58 | # shutdown for server
|
|---|
| 59 | AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 60 | AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
|
|---|
| 61 | AT_CHECK([kill -s 0 $server_pid], 1, [ignore], [ignore])
|
|---|
| 62 |
|
|---|
| 63 | AT_CLEANUP
|
|---|
