### fragment the molecule and check the number of configs AT_SETUP([Fragmentation - Automation: MoleCuilder Action]) AT_KEYWORDS([fragmentation automation molecuilder server worker]) # check that ports are unique over all tests such that they may run in parallel WORKERPORT=1065 CONTROLLERPORT=1066 WORKERLISTENPORT=1067 # create job files for stand-in mpqc i=0 while test -e ${abs_top_srcdir}/tests/JobMarket/pre/BondFragment`printf %02d $i`.out; do nr=`printf %02d $i` echo "Creating Job${nr}.in" echo "${abs_top_srcdir}/tests/JobMarket/pre/BondFragment${nr}.out" >Job${nr}.in ((i+=1)) done # start service in background ${AUTOTEST_PATH}/Server --workerport $WORKERPORT --controllerport $CONTROLLERPORT & server_pid=$! AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid]) # enlist a worker to work on jobs ${AUTOTEST_PATH}/PoolWorker -v 5 --signal 2 --server 127.0.0.1:${WORKERPORT} --hostname 127.0.0.1 --listen $WORKERLISTENPORT & worker_pid=$! AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) # use molecuilder to add jobs, wait for their completion and obtain results AT_CHECK([../../molecuilder -v 3 --fragment-automation --fragment-executable "../../mpqc" --fragment-path "${abs_top_srcdir}/tests/JobMarket/pre/" --fragment-jobs Job??.in --server-address 127.0.0.1 --server-port $CONTROLLERPORT], 0, [stdout], [ignore]) AT_CHECK([fgrep "There are 7 fragments" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) AT_CHECK([fgrep "There are 23 atoms" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) AT_CHECK([fgrep "Resulting energy is -279.837" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) AT_CHECK([fgrep "Resulting forces are" stdout], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) # removeall to remove workers, then shutdown for server itself AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command removeall], 0, [stdout], [ignore], [kill $server_pid $worker_pid]) AT_CHECK([${AUTOTEST_PATH}/Controller --server 127.0.0.1:$CONTROLLERPORT --command shutdown], 0, [stdout], [ignore], [kill $server_pid $worker_pid]) # check that server is truely down AT_CHECK([sleep 1], 0, [ignore], [ignore], [kill $server_pid $worker_pid]) AT_CHECK([kill $server_pid $worker_pid], 1, [ignore], [ignore]) AT_CLEANUP