#!/bin/bash -l #SBATCH -p parallel #SBATCH -N 2 # number of nodes on which the processes are distributed #SBATCH --ntasks-per-node=24 # Tasks per node #SBATCH --exclusive # try to always allocate full nodes #SBATCH -t 2:30:00 # time as hh:mm:ss #SBATCH -J adf2018-parallel-job #SBATCH -e jobfile.err%J #SBATCH -o jobfile.out%J #SBATCH --mem-per-cpu=2000 # requested memory per process in MB module load adf/2018.103 SDIR=`pwd` export SCM_TMPDIR=/tmp/$USER/$SLURM_JOB_ID echo "Date is `date`" echo "Submission directory is $SDIR" export SCM_MACHINEFILE=$SDIR/adf.machines rm -f $SCM_MACHINEFILE srun hostname > $SCM_MACHINEFILE export NSCM=$SLURM_NPROCS adf < ./Si35_DZP_128.out Title Si(35)O(87)C(12)N(1)H(61), TPA in a ZSM-5 channel, one step of geometry optimization noprint SFO STOPAFTER GGRADS UNITS length Angstrom angle Degree END ATOMS 1 O 6.065753562320 2.672992339610 -8.409696702880 2 O 1.321167616320 2.750562729050 -8.446731653910 3 O 10.015981804300 0.334021981054 7.398127396120 4 O -0.086217068923 0.718111433533 4.845653029720 5 Si 6.142453309840 5.178005625830 0.696100234893 6 Si 5.401451969650 2.871256270520 -1.655852022970 7 Si 5.381497480330 2.304108118860 -6.866303048700 8 Si 6.119835802770 4.491207182770 -4.459314519160 9 Si 1.015059424550 4.863043294690 0.733818037504 10 Si 1.985132571520 2.755665747980 -1.659969231650 11 Si 2.031417756510 2.336477628110 -6.918209035930 12 Si 1.201524259890 4.421029666550 -4.431677772450 13 O 5.966750877950 3.812268914250 -0.347428841045 14 O 5.949611259370 1.252385943760 -1.663706222510 15 O 5.902390650610 0.752403283374 -6.397251331520 16 O 5.829031087270 3.519973880590 -5.795639633690 17 O 5.951033593830 3.520328049180 -3.097694643770 18 O 1.217251132470 3.496051128720 -0.321714307888 19 O 1.665561108120 1.104252382450 -1.752443872360 20 O 1.524457071320 0.777696551069 -6.514395431220 21 O 1.526337484810 3.485839026130 -5.801200413250 22 O 1.366525450730 3.460358341550 -3.060842461960 23 O 3.680752384500 2.854314940520 -1.644335484800 24 O 3.698209963050 2.280742197930 -6.952832536520 25 O 7.607002856240 5.865477664430 0.221605065292 26 O 4.855853198300 6.235274065830 0.306660637112 27 O 2.131893691890 5.992332732040 0.134899251182 28 O 7.631591809910 5.229804964810 -4.497707677460 29 O 5.002805805570 5.781725926250 -4.332521142280 30 O 2.263414173660 5.725059313130 -4.283530826520 31 Si 3.628118180310 6.582869022360 -3.747407385880 32 Si 3.465317488870 6.868582858440 -0.396705296352 33 O 3.583745213240 8.199614320770 -4.374375782420 34 O 3.659236471020 6.708207727280 -2.077693404380 35 O 3.241986828890 8.546457934790 -0.027798870952 36 O -0.625913080432 5.399675919150 0.596177007921 37 O -0.415498909955 5.022836048150 -4.563754461890 38 Si 3.693418171240 0.013418634616 7.071724248970 39 Si 8.358013166990 -0.091260530450 7.114210310340 40 O 3.379018348160 0.211291598857 8.766813933420 41 O 7.381082862960 -0.089794821970 8.560364244190 42 Si 5.427090432830 4.584375735010 4.040013187010 43 Si 6.222909758590 2.084468844630 6.155320385880 44 Si 1.994413253740 4.288640784120 3.932370989890 45 Si 1.219389742140 1.607036736580 5.567184249550 46 O 6.088728509880 5.749516436680 5.188347009110 47 O 5.915358596580 3.068192585070 4.778197989060 48 O 6.420559655470 3.080920265030 7.579657489790 49 O 0.977022319026 4.998453441100 5.185616471240 50 O 1.861605824130 2.610245070010 4.333765598000 51 O 0.783386107554 2.623406567410 6.912176350890 52 O 3.660425434320 4.731219862750 4.059894932320 53 O 7.623110439930 1.047900537080 6.043235841120 54 O 4.939859303470 0.999279563214 6.479168854320 55 O 2.313200510470 0.433812824631 6.147907384600 56 O 6.049604969070 4.833802128860 2.400383367050 57 O 1.301181076350 4.637691977440 2.400523598060 58 O -0.290297770248 -0.838782088615 -2.467738006290 59 O -0.419311736293 -1.048859342980 -5.656887015990 60 Si 3.563456244060 -5.089896939920 4.111048442170 61 Si 4.544607210780 -3.217064417700 6.627191845760 62 Si 8.571549272200 -5.443506600340 4.109127667050 63 Si 7.917536304600 -3.334826781360 6.612056423580 64 O 3.871285743790 -3.804354149850 5.175873160300 65 O 4.031622687130 -1.635108301160 6.877823918130 66 O 4.114083796500 -4.352476530510 7.876785536370 67 O 8.536167529170 -4.219796314940 5.286129474310 68 O 8.386962612570 -1.713531327920 6.580873152920 69 O 8.495699541190 -4.034767718210 8.081194008510 70 O 6.216531132840 -3.357464996510 6.524360137390 71 O 1.887986811140 -5.491797536710 4.257916150780 72 O 4.579965054980 -6.360994261550 4.582642296310 73 O 7.338125331040 -6.534040561610 4.546723930480 74 O 4.209410327870 -3.270976055740 -7.850678101200 75 O 6.983674707790 -3.743994394880 -7.951668636870 76 Si 3.654382561040 -2.741140761430 -6.274803266500 77 Si 4.184446256280 -4.765349746830 -3.818409996670 78 Si 4.387881346490 -4.718174691710 0.888042940588 79 Si 3.760948994560 -2.479222474820 -1.438273429280 80 Si 8.019456473650 -3.102789083800 -6.761087693410 81 Si 7.525455828610 -4.623309756070 -3.855392741810 82 Si 7.764571128580 -4.866470751290 0.874168358923 83 Si 8.416366644120 -2.552564495330 -1.403113298990 84 O 3.537997477760 -4.126381030160 -5.269598237600 85 O 3.489138429430 -6.269002613510 -3.288177769940 86 O 3.526778377770 -6.022255227350 0.152025132706 87 O 3.996142263170 -3.227422319460 0.089370475150 88 O 3.823417148930 -3.729377560190 -2.555752348530 89 O 8.101940181390 -4.097794960110 -5.351410669700 90 O 8.321482989560 -6.044742892650 -3.223262662000 91 O 8.472633639800 -6.175056851550 -0.005056551245 92 O 8.170767682620 -3.377972745400 0.090215147588 93 O 7.792604345030 -3.496135247080 -2.647620387560 94 O 5.863339533950 -4.933318386310 -3.990640369690 95 O 6.065006397890 -4.924705077860 0.862514804310 96 O 2.187458224600 -1.898329784430 -6.406720471780 97 O 4.885246485460 -1.752490474010 -5.703127906720 98 O 7.515852824480 -1.539732741550 -6.219112519720 99 O 2.285664567730 -1.611518543410 -1.531079650950 100 O 4.942894650460 -1.319469882270 -1.782368435400 101 O 7.613355560080 -1.045666471700 -1.498283771600 102 O 3.888292868330 -4.646302430510 2.503407018660 103 O 8.330969847730 -4.969674159410 2.473925334590 104 O 9.594781688980 -3.034009783630 -7.454501666930 105 O 10.118715722900 -2.364874473850 -1.659835901760 106 O 10.127757531700 -6.199794086890 4.170659036020 107 Si 5.931620010880 -7.048158899660 5.360013400340 108 O 5.967089790510 -6.559518726060 7.009772318020 109 O 5.888732518400 -8.771143541930 5.277955005620 110 Si 6.245778268530 -0.317619011398 -2.247440834640 111 Si 6.203694109560 -0.677099288727 -5.561048465550 112 Si 1.413604883380 -0.431454350583 -2.413480057530 113 Si 1.267336068620 -0.651909226524 -5.669396137590 114 O 6.410544137210 -0.336460650796 -3.924858827570 115 O 1.825583441440 -0.489481110528 -4.056554654900 116 O 7.836816472330 8.010816500430 -4.337483062430 117 Si 8.764083042990 6.797135272150 -0.615873071113 118 Si 8.601607133370 6.505509924190 -3.940600760620 119 O 8.819255057930 6.464893748350 -2.265312357410 120 O 8.437074519400 8.487396063210 -0.489636818858 121 O 10.138180169500 6.347998195720 -4.719054051810 122 O 10.307719848200 6.479994435420 0.134570156725 123 H 6.402447231210 1.955060852990 -9.001538043260 124 H 0.898553125089 2.037267172150 -8.988635992300 125 H 10.656229316900 -0.383095412842 7.641366279140 126 H -0.413526290770 -0.113381214629 5.276127249570 127 H 3.264442034420 8.368600079310 -5.298714775550 128 H 3.470592412190 9.228428605650 -0.712405169815 129 H -1.080005292350 5.360385231040 -0.286489665409 130 H -0.972552942910 4.796098238490 -5.351402047470 131 H 2.973517597100 1.054579698470 9.101195592490 132 H 7.069664660100 0.758172945640 8.972249063190 133 H 6.004580182400 6.725136883810 5.009981719730 134 H 6.514283603880 4.065518292300 7.463028771200 135 H 0.553233849536 5.884769875100 5.040774935470 136 H 0.625515599358 3.590411378540 6.687709897850 137 H -0.845810982404 -0.867278377850 -1.647599762840 138 H -0.841247257845 -1.174379216500 -4.759311855190 139 H 3.462050959160 -4.155599001500 8.594441629850 140 H 8.268078005690 -4.979104728930 8.290985870340 141 H 1.449357908970 -6.071648570950 3.583279707730 142 H 3.576382839890 -3.560047523580 -8.555605682420 143 H 5.986972022400 -3.591078940420 -7.998151654880 144 H 3.470943225310 -7.080406802130 -3.857262540630 145 H 3.476946420240 -6.160917300640 -0.833485920100 146 H 8.607107548010 -6.788750322350 -3.811650988920 147 H 8.445774458950 -6.225075348590 -1.003818549380 148 H 10.371342713200 -2.784198853330 -6.891481701610 149 H 10.720479888000 -2.060563338510 -0.932977942972 150 H 10.551777416200 -6.491005432450 3.322087995100 151 H 5.267668159850 -5.992505584180 7.446537947280 152 H 6.405005456680 -9.242508123810 4.575341901260 153 H 6.990286954230 8.040787378750 -4.858663843610 154 H 8.221328003850 8.915099144100 0.378661539514 155 H 10.935730327900 6.840362920190 -4.401651460520 156 H 10.430890646500 5.641510802790 0.655224689123 157 N 4.464176463650 -0.323623133009 2.321983144100 158 C 5.630196840980 -0.594119393592 1.277482070840 159 C 6.967731142470 0.247698484548 1.407421468990 160 C 8.322481514810 -0.456545758157 1.726119583080 161 C 4.571978457750 1.114601654330 2.828249608350 162 C 4.709115625450 2.058409284680 1.624658743190 163 C 3.529973101220 2.996130044000 1.443995251280 164 C 4.589327499720 -1.272319724050 3.510805931420 165 C 6.025659281570 -1.312727430710 4.065180362320 166 C 6.812935859340 -2.523031311710 3.543171887620 167 C 3.010889045010 -0.430515045484 1.670389149740 168 C 2.058990549260 -1.552286574280 2.156415889320 169 C 0.610384221720 -1.195515828300 1.699095514720 170 H 5.790631620280 -1.671731217520 1.288117965570 171 H 5.176969546470 -0.363528615117 0.314820911827 172 H 7.084633523730 0.733719018413 0.429997861283 173 H 6.867729262580 1.065082050920 2.127852710470 174 H 8.498217145730 -0.563575552237 2.806941837210 175 H 9.125373402450 0.192549170446 1.328583597180 176 H 8.410066145200 -1.441635438270 1.256759470670 177 H 3.679903610860 1.319979360010 3.432133245470 178 H 5.436793523390 1.177924687030 3.484608048940 179 H 5.628914372210 2.632825395160 1.729136674330 180 H 4.824019719650 1.481340386260 0.705177232958 181 H 3.557437006910 3.759801785260 2.209381600690 182 H 2.573802088230 2.465149898950 1.479797991940 183 H 3.611885416820 3.513113918440 0.490213781700 184 H 3.866705019910 -0.918179015547 4.254205887620 185 H 4.282335220480 -2.261272806880 3.165611700130 186 H 5.974317354800 -1.354434229110 5.155624669520 187 H 6.571640745870 -0.387668960258 3.855817732760 188 H 6.846751501700 -2.558545134140 2.454352387310 189 H 7.849842233510 -2.486299849550 3.888181161400 190 H 6.341910293130 -3.449170992820 3.890706236530 191 H 2.535819781490 0.526645310824 1.900959159490 192 H 3.144980199580 -0.495112235916 0.587752795456 193 H 2.358343587120 -2.514836267030 1.727857621470 194 H 2.049850406470 -1.633619527780 3.253017643280 195 H -0.060613079592 -2.046625322050 1.917105537520 196 H 0.236295799337 -0.306711057907 2.238530362890 197 H 0.583928765715 -1.005017774450 0.614232020952 END GUIBONDS 1 1 7 1.0 2 1 123 1.0 3 2 124 1.0 4 2 11 1.0 5 3 39 1.0 6 3 125 1.0 7 4 126 1.0 8 4 45 1.0 9 5 26 1.0 10 5 13 1.0 11 5 56 1.0 12 5 25 1.0 13 6 23 1.0 14 6 14 1.0 15 6 17 1.0 16 6 13 1.0 17 7 24 1.0 18 7 15 1.0 19 7 16 1.0 20 8 29 1.0 21 8 16 1.0 22 8 17 1.0 23 8 28 1.0 24 9 18 1.0 25 9 57 1.0 26 9 27 1.0 27 9 36 1.0 28 10 19 1.0 29 10 22 1.0 30 10 18 1.0 31 10 23 1.0 32 11 20 1.0 33 11 21 1.0 34 11 24 1.0 35 12 21 1.0 36 12 22 1.0 37 12 37 1.0 38 12 30 1.0 39 14 110 1.0 40 15 111 1.0 41 19 112 1.0 42 20 113 1.0 43 25 117 1.0 44 26 32 1.0 45 27 32 1.0 46 28 118 1.0 47 29 31 1.0 48 30 31 1.0 49 31 34 1.0 50 31 33 1.0 51 32 34 1.0 52 32 35 1.0 53 33 127 1.0 54 35 128 1.0 55 36 129 1.0 56 37 130 1.0 57 38 55 1.0 58 38 54 1.0 59 38 65 1.0 60 38 40 1.0 61 39 53 1.0 62 39 41 1.0 63 39 68 1.0 64 40 131 1.0 65 41 132 1.0 66 42 52 1.0 67 42 56 1.0 68 42 47 1.0 69 42 46 1.0 70 43 54 1.0 71 43 53 1.0 72 43 47 1.0 73 43 48 1.0 74 44 50 1.0 75 44 57 1.0 76 44 49 1.0 77 44 52 1.0 78 45 50 1.0 79 45 51 1.0 80 45 55 1.0 81 46 133 1.0 82 48 134 1.0 83 49 135 1.0 84 51 136 1.0 85 58 112 1.0 86 58 137 1.0 87 59 113 1.0 88 59 138 1.0 89 60 71 1.0 90 60 72 1.0 91 60 102 1.0 92 60 64 1.0 93 61 64 1.0 94 61 66 1.0 95 61 65 1.0 96 61 70 1.0 97 62 73 1.0 98 62 106 1.0 99 62 103 1.0 100 62 67 1.0 101 63 70 1.0 102 63 67 1.0 103 63 69 1.0 104 63 68 1.0 105 66 139 1.0 106 69 140 1.0 107 71 141 1.0 108 72 107 1.0 109 73 107 1.0 110 74 142 1.0 111 74 76 1.0 112 75 80 1.0 113 75 143 1.0 114 76 96 1.0 115 76 84 1.0 116 76 97 1.0 117 77 85 1.0 118 77 84 1.0 119 77 88 1.0 120 77 94 1.0 121 78 86 1.0 122 78 87 1.0 123 78 102 1.0 124 78 95 1.0 125 79 99 1.0 126 79 87 1.0 127 79 88 1.0 128 79 100 1.0 129 80 98 1.0 130 80 104 1.0 131 80 89 1.0 132 81 94 1.0 133 81 93 1.0 134 81 90 1.0 135 81 89 1.0 136 82 95 1.0 137 82 91 1.0 138 82 92 1.0 139 82 103 1.0 140 83 93 1.0 141 83 101 1.0 142 83 92 1.0 143 83 105 1.0 144 85 144 1.0 145 86 145 1.0 146 90 146 1.0 147 91 147 1.0 148 96 113 1.0 149 97 111 1.0 150 98 111 1.0 151 99 112 1.0 152 100 110 1.0 153 101 110 1.0 154 104 148 1.0 155 105 149 1.0 156 106 150 1.0 157 107 109 1.0 158 107 108 1.0 159 108 151 1.0 160 109 152 1.0 161 110 114 1.0 162 111 114 1.0 163 112 115 1.0 164 113 115 1.0 165 116 153 1.0 166 116 118 1.0 167 117 119 1.0 168 117 122 1.0 169 117 120 1.0 170 118 121 1.0 171 118 119 1.0 172 120 154 1.0 173 121 155 1.0 174 122 156 1.0 175 157 167 1.0 176 157 161 1.0 177 157 164 1.0 178 157 158 1.0 179 158 171 1.0 180 158 159 1.0 181 158 170 1.0 182 159 172 1.0 183 159 173 1.0 184 159 160 1.0 185 160 175 1.0 186 160 176 1.0 187 160 174 1.0 188 161 162 1.0 189 161 177 1.0 190 161 178 1.0 191 162 180 1.0 192 162 163 1.0 193 162 179 1.0 194 163 182 1.0 195 163 181 1.0 196 163 183 1.0 197 164 184 1.0 198 164 185 1.0 199 164 165 1.0 200 165 166 1.0 201 165 186 1.0 202 165 187 1.0 203 166 190 1.0 204 166 188 1.0 205 166 189 1.0 206 167 168 1.0 207 167 191 1.0 208 167 192 1.0 209 168 169 1.0 210 168 193 1.0 211 168 194 1.0 212 169 195 1.0 213 169 196 1.0 214 169 197 1.0 END CHARGE 1.0 SYMMETRY tol=0.001 BASIS type DZP core Large createoutput none END XC GGA OPBE END GEOMETRY smooth conservepoints optim All Delocal iterations 1 step rad=0.15 angle=10.0 hessupd BFGS converge e=1.0e-3 grad=1.0e-2 rad=1.0e-2 angle=0.5 END SAVE TAPE21 TAPE13 SCF iterations 50 converge 1.0e-6 1.0e-3 mixing 0.2 lshift 0.0 diis n=10 ok=0.5 cyc=5 cx=5.0 cxx=10.0 END INTEGRATION 3.0 4.0 4.0 A1FIT 10.0 eor