Index: tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at
===================================================================
--- tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at	(revision e43a6df096d03e1e035e3899d6f975e3496b18d0)
+++ tests/integration/StructureOptimization/testsuite-integration-structureoptimization-ethane.at	(revision e43a6df096d03e1e035e3899d6f975e3496b18d0)
@@ -0,0 +1,92 @@
+#
+#    MoleCuilder - creates and alters molecular systems
+#    Copyright (C) 2017 Frederik Heber
+#
+#    This program is free software: you can redistribute it and/or modify
+#    it under the terms of the GNU General Public License as published by
+#    the Free Software Foundation, either version 3 of the License, or
+#    (at your option) any later version.
+#
+#    This program is distributed in the hope that it will be useful,
+#    but WITHOUT ANY WARRANTY; without even the implied warranty of
+#    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+#    GNU General Public License for more details.
+#
+#    You should have received a copy of the GNU General Public License
+#    along with this program.  If not, see <http://www.gnu.org/licenses/>.
+#
+### testing structure optimization simulation of ethane
+
+# perform test with PoolWorkers using molecuilder_poolworker
+AT_SETUP([Structure Optimization - ethane])
+AT_KEYWORDS([optimize-structure ethane])
+
+# check that ports are unique over all tests such that they may run in parallel
+WORKERPORT=12200
+CONTROLLERPORT=12201
+WORKERLISTENPORT=12202
+
+# start service in background
+${AUTOTEST_PATH}/molecuilder_server --workerport $WORKERPORT --controllerport $CONTROLLERPORT --timeout 3 &
+server_pid=$!
+AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid])
+AT_CHECK([kill -s 0 $server_pid], 0, [ignore], [ignore], [kill $server_pid])
+
+# enlist a worker to work on jobs
+../../molecuilder_poolworker -v 5 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT &
+worker_script_pid=$!
+worker_pid=`ps -ef | grep molecuilder_poolworker | grep $worker_script_pid | awk '{print $2}'`
+AT_CHECK([sleep 2], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
+AT_CHECK([kill -s 0 $worker_pid], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
+
+# create jobs via molecuilder
+molfile="ethane.pdb"
+outputfile="ethane.data"
+AT_CHECK([cp -f ${abs_top_srcdir}/tests/integration/StructureOptimization/pre/$molfile $molfile], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
+AT_CHECK([chmod +rw $molfile], 0)
+AT_CHECK([../../molecuilder \
+	-i $molfile \
+	-o tremolo \
+	--set-tremolo-atomdata "Id type x=3 u=3 F=3 neighbors=2" \
+	--select-all-atoms \
+	--center-in-box "10,0,10,0,0,10" \
+	--set-random-number-distribution "uniform_real" \
+		--random-number-distribution-parameters "min=0;max=1;" \
+	--set-random-number-engine "lagged_fibonacci607" \
+		--random-number-engine-parameters "seed=5;" \
+	--random-perturbation 0.1 \
+	--set-boundary-conditions Wrap Wrap Wrap \
+	--update-molecules \
+	--set-parser-parameters mpqc \
+		--parser-parameters "theory=CLHF;basis=3-21G;" \
+	--optimize-structure \
+		--keep-bondgraph 1 \
+		--parse-state-files 0 \
+		--deltat 0.5 \
+		--steps 30 \
+		--order 1 \
+		--server-address 127.0.0.1 \
+		--server-port ${CONTROLLERPORT} \
+		--DoLongrange 0], 0, [stdout], [ignore], [kill $server_pid $worker_pid])
+
+# check remaining force
+components=`grep "at step #30 are (.*,.*,.*)" stdout | sed -e "s#.*(\(.*\),\(.*\),\(.*\)).*#\1\t\2\t\3#"`
+echo "remaining components are ($components)"
+threshold="1.8e-3"
+AT_CHECK([echo "$components" | awk -v threshold="$threshold" -F"\t" '{ for (i=0;i<3;++i) { if (($i > threshold) || ($i < -threshold)) exit 5} }'], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
+
+# send removeall to server such that all workers shutdown
+AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [ignore], [ignore], [kill $server_pid $worker_pid])
+
+# check that worker is truely down
+AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $worker_pid $server_pid])
+AT_CHECK([kill $worker_pid], 1, [ignore], [ignore], [kill $server_pid])
+
+# shutdown controller socket 
+AT_CHECK([${AUTOTEST_PATH}/molecuilder_controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid])
+
+# check that server is truely down
+AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid])
+AT_CHECK([kill $server_pid], 1, [ignore], [ignore])
+
+AT_CLEANUP
