#! /bin/sh if test -z "$SCM_TESTOUTPUT" ; then SCM_TESTOUTPUT=Ptcomp_METECC.out; fi $ADFBIN/adf -n1 < $SCM_TESTOUTPUT Create C $ADFRESOURCES/DZP/C.1s end input eor mv TAPE21 t21.C $ADFBIN/adf -n1 <> $SCM_TESTOUTPUT Create O $ADFRESOURCES/DZP/O.1s end input eor mv TAPE21 t21.O $ADFBIN/adf -n1 <> $SCM_TESTOUTPUT Create Pt $ADFRESOURCES/TZP/Pt.4f end input eor mv TAPE21 t21.Pt $ADFBIN/adf -n1 <> $SCM_TESTOUTPUT Create P $ADFRESOURCES/DZP/P.2p end input eor mv TAPE21 t21.P $ADFBIN/adf -n1 <> $SCM_TESTOUTPUT Create H $ADFRESOURCES/DZP/H end input eor mv TAPE21 t21.H $ADFBIN/adf <> $SCM_TESTOUTPUT title Benchmark Pt print timingTOOMUCHdetail symmetry nosym maxmemoryusage 350 atoms o .00000000 .00000000 .00000000 c .00000000 .00000000 1.12000050 pt .00000000 .00000000 2.98000088 p -2.01784021 .00000000 4.14500156 p 1.00891984 1.74750048 4.14500156 p 1.00891984 -1.74750048 4.14500156 c -2.06615039 -.54796676 5.91132593 c -3.00137647 -.01382740 6.77414045 c -1.16696180 -1.49085956 6.36609346 c -3.03741397 -.42258085 8.09172251 c -1.20299877 -1.89961301 7.68367604 c -2.13822486 -1.36547366 8.54649057 h -3.66599453 .68309323 6.43800759 h -3.72866764 -.02778234 8.72945519 h -2.16486100 -1.66759630 9.52035559 h -.53838124 -2.59653417 8.01980891 h -.47570760 -1.88565808 5.72836130 c -3.43257180 -1.02984086 3.54461450 c -4.34621327 -1.53905650 4.44481434 c -3.57424366 -1.28883027 2.19655871 c -5.40152714 -2.30726207 3.99695840 c -4.62955753 -2.05703584 1.74870277 c -5.54319900 -2.56625147 2.64890208 h -4.24149968 -1.34762927 5.44120379 h -6.07682717 -2.68363886 4.66232313 h -6.32321316 -3.13405550 2.31787842 h -4.73427113 -2.24846307 .75231332 h -2.89894363 -.91245347 1.53119345 c -2.95801886 1.57780762 4.36656490 c -4.33423852 1.55288390 4.46555544 c -2.28312153 2.77968983 4.43284806 c -5.03556138 2.72984292 4.63082967 c -2.98444386 3.95664885 4.59812228 c -4.36066404 3.93172566 4.69711336 h -4.83307593 .66453604 4.41656368 h -6.05276707 2.71142120 4.70399690 h -4.87903286 4.80165180 4.81927234 h -2.48560697 4.84499671 4.64711457 h -1.26591530 2.79811155 4.35968083 c .55852226 2.06332246 5.91132593 c 1.48871322 2.60618213 6.77414045 c -.70764123 1.75604828 6.36609346 c 1.15274122 2.84176814 8.09172251 c -1.04361376 1.99163429 7.68367604 c -.11342280 2.53449396 8.54649057 h 2.42457326 2.83329760 6.43800759 h 1.84027372 3.24301204 8.72945519 h -.36175034 2.70862291 9.52035559 h -1.97947380 1.76451882 8.01980891 h -1.39517426 1.35480385 5.72836130 c .82441795 3.48761470 3.54461450 c .84024459 4.53345947 4.44481434 c .67096237 3.73980100 2.19655871 c .70261617 5.83149054 3.99695840 c .53333342 5.03783207 1.74870277 c .54916058 6.08367684 2.64890208 h .95366844 4.34706101 5.44120379 h .71431416 6.60450633 4.66232313 h .44743472 7.04309109 2.31787842 h .41990956 5.22423053 .75231332 h .65926385 2.96678521 1.53119345 c 2.84543058 1.77281579 4.36656490 c 3.51195632 2.97711898 4.46555544 c 3.54884263 .58739628 4.43284806 c 4.88189412 2.99600268 4.63082967 c 4.91878042 .60627997 4.59812228 c 5.58530617 1.81058317 4.69711336 h 2.99204284 3.85329841 4.41656368 h 5.37454333 3.88613968 4.70399690 h 6.59786886 1.82454075 4.81927234 h 5.43869390 -.26989945 4.64711457 h 3.05619341 -.30274072 4.35968083 c 1.50762866 -1.51535571 5.91132593 c 1.51266325 -2.59235473 6.77414045 c 1.87460304 -.26518872 6.36609346 c 1.88467275 -2.41918676 8.09172251 c 2.24661253 -.09202075 7.68367604 c 2.25164765 -1.16902030 8.54649057 h 1.24142128 -3.51639083 6.43800759 h 1.88839392 -3.21522970 8.72945519 h 2.52661133 -1.04102661 9.52035559 h 2.51785504 .83201535 8.01980891 h 1.87088186 .53085422 5.72836130 c 2.60815384 -2.45777437 3.54461450 c 3.50596868 -2.99440297 4.44481434 c 2.90328182 -2.45097074 2.19655871 c 4.69891097 -3.52422847 3.99695840 c 4.09622411 -2.98079624 1.74870277 c 4.99403842 -3.51742537 2.64890208 h 3.28783070 -2.99943174 5.44120379 h 5.36251302 -3.92086747 4.66232313 h 5.87577845 -3.90903559 2.31787842 h 4.31436156 -2.97576800 .75231332 h 2.23967978 -2.05433174 1.53119345 c .11258828 -3.35062288 4.36656490 c .82228219 -4.53000288 4.46555544 c -1.26572110 -3.36708611 4.43284806 c .15366726 -5.72584559 4.63082967 c -1.93433656 -4.56292882 4.59812228 c -1.22464212 -5.74230830 4.69711336 h 1.84103309 -4.51783445 4.41656368 h .67822374 -6.59756088 4.70399690 h -1.71883600 -6.62619202 4.81927234 h -2.95308693 -4.57509725 4.64711457 h -1.79027811 -2.49537082 4.35968083 end fragments H t21.H C t21.C O t21.O P t21.P Pt t21.Pt end xc gradients becke perdew end STOPAFTER GEOPT GEOMET ITERATIONS 1 END end input eor rm -f TAPE* logfile