diff --git a/examples/README b/examples/README index 7eaa63bbd1..b48e5cd00c 100644 --- a/examples/README +++ b/examples/README @@ -111,6 +111,7 @@ srd: stochastic rotation dynamics (SRD) particles as solvent steinhardt: Steinhardt-Nelson Q_l and W_l parameters usng orientorder/atom streitz: Streitz-Mintmire potential for Al2O3 tad: temperature-accelerated dynamics of vacancy diffusion in bulk Si +template: examples for using atom_style template and comparing to atom style molecular threebody: regression test input for a variety of manybody potentials vashishta: models using the Vashishta potential voronoi: Voronoi tesselation via compute voronoi/atom command diff --git a/examples/template/co2.mol b/examples/template/co2.mol new file mode 100644 index 0000000000..29e64b9d18 --- /dev/null +++ b/examples/template/co2.mol @@ -0,0 +1,63 @@ +# CO2 molecule file. TraPPE model. + +3 atoms +2 bonds +1 angles + +Coords + +1 0.0 0.0 0.0 +2 -1.16 0.0 0.0 +3 1.16 0.0 0.0 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 0.7 +2 -0.35 +3 -0.35 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2 + +Shake Flags + +1 0 +2 0 +3 0 + +Shake Atoms + +1 +2 +3 + +Shake Bond Types + +1 +2 +3 + diff --git a/examples/template/cyclohexane.mol b/examples/template/cyclohexane.mol new file mode 100644 index 0000000000..ae1bd58ef8 --- /dev/null +++ b/examples/template/cyclohexane.mol @@ -0,0 +1,68 @@ +LAMMPS molecule file. Cyclohexane(UA) + 6 atoms + 6 bonds + 6 angles + 6 dihedrals + +Coords + +1 0.000000 0.000000 0.000000 +2 0.000000 0.000000 1.536000 +3 1.431000 0.000000 2.094000 +4 2.247000 1.176000 1.536000 +5 2.247000 1.176000 0.000000 +6 0.815000 1.176000 -0.557000 + +Types + +1 1 +2 1 +3 1 +4 1 +5 1 +6 1 + +Bonds + +1 1 1 6 +2 1 1 2 +3 1 2 3 +4 1 3 4 +5 1 4 5 +6 1 5 6 + +Angles + +1 1 2 1 6 +2 1 1 2 3 +3 1 2 3 4 +4 1 3 4 5 +5 1 4 5 6 +6 1 1 6 5 + +Dihedrals + +1 1 2 1 6 5 +2 1 6 1 2 3 +3 1 1 2 3 4 +4 1 2 3 4 5 +5 1 3 4 5 6 +6 1 4 5 6 1 + +Special Bond Counts + +1 2 2 1 +2 2 2 1 +3 2 2 1 +4 2 2 1 +5 2 2 1 +6 2 2 1 + +Special Bonds + +1 2 6 3 5 4 +2 3 1 4 6 5 +3 4 2 5 1 6 +4 5 3 6 2 1 +5 6 4 1 3 2 +6 1 5 2 4 3 diff --git a/examples/template/h2o-co2.data b/examples/template/h2o-co2.data new file mode 100644 index 0000000000..d1b2e92419 --- /dev/null +++ b/examples/template/h2o-co2.data @@ -0,0 +1,428 @@ +LAMMPS data file via write_data, version 22 Oct 2020, timestep = 0 + +384 atoms +4 atom types +2 bond types +2 angle types + +-10.0 10.0 xlo xhi +-10.0 10.0 ylo yhi +-10.0 10.0 zlo zhi + +Masses + +1 15.9994 +2 1 +3 12.0107 +4 15.9994 + +PairIJ Coeffs # lj/cut/coul/cut + +1 1 0.15535 3.166 14 +1 2 0 0 14 +1 3 0.0912928 2.983 14 +1 4 0.156159 3.108 14 +2 2 0 0 14 +2 3 0 1.4 14 +2 4 0 1.525 14 +3 3 0.053649 2.8 14 +3 4 0.0917684 2.925 14 +4 4 0.156973 3.05 14 + +Bond Coeffs # harmonic + +1 1000 1 +2 1000 1.16 + +Angle Coeffs # harmonic + +1 100 109.47 +2 100 180 + +Atoms # hybrid + +1 1 -9.915603425183674 9.642074614047225 9.886373806057632 1 1 1 -0.8472 0 -1 -1 +2 2 -9.955077256991814 9.952071397945474 -9.163725932085827 1 1 2 0.4236 0 -1 0 +3 2 9.870680682175488 -9.594146011992699 9.277352126028195 1 1 3 0.4236 -1 0 -1 +4 1 -5.377413308169694 -9.975845367284359 9.928445655374531 2 1 1 -0.8472 0 0 -1 +5 2 -4.868089392205772 9.173804835517629 -9.939414010387674 2 1 2 0.4236 0 -1 0 +6 2 -4.754497299624534 -9.19795946823327 -9.989031644986857 2 1 3 0.4236 0 0 0 +7 1 0.2862645369165933 -9.834750023705109 9.802796207089045 3 1 1 -0.8472 0 0 -1 +8 2 -0.20506315473823142 -9.416615546409432 -9.433183272761259 3 1 2 0.4236 0 0 0 +9 2 -0.08120138217836187 9.25136557011454 9.630387065672213 3 1 3 0.4236 0 -1 -1 +10 1 4.954244542709665 9.733846444128554 9.725750116636055 4 1 1 -0.8472 0 -1 -1 +11 2 5.314186858355006 9.562011307112279 -9.357254293410282 4 1 2 0.4236 0 -1 0 +12 2 4.731568598935329 -9.295857751240833 9.631504176774227 4 1 3 0.4236 0 0 -1 +13 1 -9.885042196263848 -5.366646729833796 -9.977658232783796 5 1 1 -0.8472 0 0 0 +14 2 -9.499988310087788 -4.607821917003056 -9.452410572081622 5 1 2 0.4236 0 0 0 +15 2 9.385030506351637 -5.025531353163147 9.430068804865417 5 1 3 0.4236 -1 0 -1 +16 1 -5.3381930384891545 -4.817187821023332 -9.98130637447481 6 1 1 -0.8472 0 0 0 +17 2 -4.814226078866727 -5.143876565241305 -9.194731656774504 6 1 2 0.4236 0 0 0 +18 2 -4.8475808826441185 -5.038935613735363 9.176038031249314 6 1 3 0.4236 0 0 -1 +19 1 -0.17437585816420464 -5.00267209015634 -9.656881659301497 7 1 1 -0.8472 0 0 0 +20 2 0.5142734508723548 -5.661488493390246 -9.959684850984493 7 1 2 0.4236 0 0 0 +21 2 -0.3398975927081498 -4.335839416453415 9.61656651028599 7 1 3 0.4236 0 0 -1 +22 1 5.027007160081784 -5.376778433628809 -9.926156239555816 8 1 1 -0.8472 0 0 0 +23 2 5.040872603784614 -4.651165711374701 -9.238216835484566 8 1 2 0.4236 0 0 0 +24 2 4.932120236133603 -4.97205585499649 9.164373075040384 8 1 3 0.4236 0 0 -1 +25 1 -9.774983021942727 -0.11627625671956153 9.710187185567547 9 1 1 -0.8472 0 0 -1 +26 2 -9.547719336441409 -0.18624762678535645 -9.31851372479864 9 1 2 0.4236 0 0 0 +27 2 9.322702358384136 0.30252388350491777 9.608326539231093 9 1 3 0.4236 -1 0 -1 +28 1 -4.839301125374413 -0.3224292196811998 9.864502598955395 10 1 1 -0.8472 0 0 -1 +29 2 -4.437095111731628 0.2761002399087885 -9.442706303026958 10 1 2 0.4236 0 0 0 +30 2 -5.723603762893959 0.04632897977241136 9.578203704071562 10 1 3 0.4236 0 0 -1 +31 1 0.3575211513985558 0.13924369294039318 -9.96943701619651 11 1 1 -0.8472 0 0 0 +32 2 -0.15738037709944985 -0.29662855771206287 -9.231291709389254 11 1 2 0.4236 0 0 0 +33 2 -0.20014077429910587 0.1573848647716694 9.200728725585764 11 1 3 0.4236 0 0 -1 +34 1 4.945607877161568 0.17822976107332558 -9.663221252242849 12 1 1 -0.8472 0 0 0 +35 2 5.686261102802035 -0.4628832126235319 -9.864153208899683 12 1 2 0.4236 0 0 0 +36 2 4.368131020036397 0.284653451550206 9.527374461142534 12 1 3 0.4236 0 0 -1 +37 1 9.834131265901467 5.002816508870191 -9.652690475186276 13 1 1 -0.8472 -1 0 0 +38 2 -9.523525531039581 4.309893511844079 -9.980134556788492 13 1 2 0.4236 0 0 0 +39 2 9.689394265138116 5.68728997928573 9.63282503197477 13 1 3 0.4236 -1 0 -1 +40 1 -4.896522832471423 4.844697230053857 -9.6633729049121 14 1 1 -0.8472 0 0 0 +41 2 -5.719481843054487 5.391203391339132 -9.818408963548082 14 1 2 0.4236 0 0 0 +42 2 -4.383995324474091 4.764099378607011 9.481781868460182 14 1 3 0.4236 0 0 -1 +43 1 0.08644475731548724 4.625177647828908 -9.986591646424854 15 1 1 -0.8472 0 0 0 +44 2 0.483199632298402 5.33056133050579 -9.399236450405876 15 1 2 0.4236 0 0 0 +45 2 -0.5696443896138887 5.044261021665302 9.38582809683073 15 1 3 0.4236 0 0 -1 +46 1 5.279904505775219 4.8738580855036995 9.767866502301072 16 1 1 -0.8472 0 0 -1 +47 2 5.051646557564443 5.834165665231483 9.928098703484146 16 1 2 0.4236 0 0 -1 +48 2 4.6684489366603374 4.291976249264819 -9.695965205785217 16 1 3 0.4236 0 0 0 +49 1 9.908445669769623 9.636632008310487 -4.912103567014368 17 1 1 -0.8472 -1 -1 0 +50 2 -9.305514433129819 -9.862297561377305 -4.550114063115585 17 1 2 0.4236 0 0 0 +51 2 9.397068763360195 -9.774334446933182 -5.537782369870047 17 1 3 0.4236 -1 0 0 +52 1 -5.201907594124834 -9.68877920222961 -5.102563220356437 18 1 1 -0.8472 0 0 0 +53 2 -4.940302726022812 9.565133612451614 -5.714840528272083 18 1 2 0.4236 0 -1 0 +54 2 -4.857789679852353 -9.876354410222005 -4.182596251371481 18 1 3 0.4236 0 0 0 +55 1 0.37327634941779875 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-3.1586889046014703 6.86823360871181 120 2 3 -0.35 0 0 0 +361 3 -7.5 2.5 7.5 121 2 1 0.7 0 0 0 +362 4 -7.537548740040521 3.6593910439642627 7.49841908354891 121 2 2 -0.35 0 0 0 +363 4 -7.462451259959479 1.340608956035737 7.50158091645109 121 2 3 -0.35 0 0 0 +364 3 -2.5 2.5 7.5 122 2 1 0.7 0 0 0 +365 4 -1.649121019955475 1.7301813803117607 7.3297523741731405 122 2 2 -0.35 0 0 0 +366 4 -3.350878980044525 3.2698186196882393 7.6702476258268595 122 2 3 -0.35 0 0 0 +367 3 2.5 2.5 7.5 123 2 1 0.7 0 0 0 +368 4 3.2379752354871414 1.771831388509018 6.979651054534562 123 2 2 -0.35 0 0 0 +369 4 1.7620247645128586 3.228168611490982 8.020348945465438 123 2 3 -0.35 0 0 0 +370 3 7.5 2.5 7.5 124 2 1 0.7 0 0 0 +371 4 7.334452984137467 1.3548227605993108 7.582239138478142 124 2 2 -0.35 0 0 0 +372 4 7.665547015862533 3.645177239400689 7.417760861521858 124 2 3 -0.35 0 0 0 +373 3 -7.5 7.5 7.5 125 2 1 0.7 0 0 0 +374 4 -8.324913544328572 8.31456508779972 7.459982977108372 125 2 2 -0.35 0 0 0 +375 4 -6.675086455671429 6.6854349122002805 7.540017022891628 125 2 3 -0.35 0 0 0 +376 3 -2.5 7.5 7.5 126 2 1 0.7 0 0 0 +377 4 -2.8359455597090397 6.421926623286971 7.76551530150699 126 2 2 -0.35 0 0 0 +378 4 -2.1640544402909603 8.578073376713029 7.23448469849301 126 2 3 -0.35 0 0 0 +379 3 2.5 7.5 7.5 127 2 1 0.7 0 0 0 +380 4 1.4186788873677927 7.288670506833647 7.862883585594468 127 2 2 -0.35 0 0 0 +381 4 3.5813211126322075 7.711329493166353 7.137116414405532 127 2 3 -0.35 0 0 0 +382 3 7.5 7.5 7.5 128 2 1 0.7 0 0 0 +383 4 6.9664096100856385 6.501410755376355 7.247609793547735 128 2 2 -0.35 0 0 0 +384 4 8.03359038991436 8.498589244623645 7.752390206452265 128 2 3 -0.35 0 0 0 + diff --git a/examples/template/h2o.mol b/examples/template/h2o.mol new file mode 100644 index 0000000000..1b845d7c8b --- /dev/null +++ b/examples/template/h2o.mol @@ -0,0 +1,62 @@ +# Water molecule. SPC/E model. + +3 atoms +2 bonds +1 angles + +Coords + +1 1.12456 0.09298 1.27452 +2 1.53683 0.75606 1.89928 +3 0.49482 0.56390 0.65678 + +Types + +1 1 +2 2 +3 2 + +Charges + +1 -0.8472 +2 0.4236 +3 0.4236 + +Bonds + +1 1 1 2 +2 1 1 3 + +Angles + +1 1 2 1 3 + +Shake Flags + +1 1 +2 1 +3 1 + +Shake Atoms + +1 1 2 3 +2 1 2 3 +3 1 2 3 + +Shake Bond Types + +1 1 1 1 +2 1 1 1 +3 1 1 1 + +Special Bond Counts + +1 2 0 0 +2 1 1 0 +3 1 1 0 + +Special Bonds + +1 2 3 +2 1 3 +3 1 2 diff --git a/examples/template/in.hybrid b/examples/template/in.hybrid new file mode 100644 index 0000000000..73212b516c --- /dev/null +++ b/examples/template/in.hybrid @@ -0,0 +1,29 @@ +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data + +group h2o type 1 2 +group co2 type 3 4 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 diff --git a/examples/template/in.mol-data-mix b/examples/template/in.mol-data-mix new file mode 100644 index 0000000000..f007183eec --- /dev/null +++ b/examples/template/in.mol-data-mix @@ -0,0 +1,21 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/in.molecular-mix b/examples/template/in.molecular-mix new file mode 100644 index 0000000000..9b592f23d4 --- /dev/null +++ b/examples/template/in.molecular-mix @@ -0,0 +1,41 @@ +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 & + extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 + +create_atoms 0 box mol cychex 734594 +create_atoms 2 random 800 495437 box + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +write_data molecular-mix.data diff --git a/examples/template/in.template-mix b/examples/template/in.template-mix new file mode 100644 index 0000000000..9f012c972c --- /dev/null +++ b/examples/template/in.template-mix @@ -0,0 +1,41 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 + +create_atoms 0 box mol cychex 734594 +create_atoms 2 random 800 495437 box + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +write_data template-mix.data diff --git a/examples/template/in.tmpl-data-mix b/examples/template/in.tmpl-data-mix new file mode 100644 index 0000000000..01714e3ed2 --- /dev/null +++ b/examples/template/in.tmpl-data-mix @@ -0,0 +1,21 @@ +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 diff --git a/examples/template/log.22Oct20.hybrid.g++.1 b/examples/template/log.22Oct20.hybrid.g++.1 new file mode 100644 index 0000000000..1373727093 --- /dev/null +++ b/examples/template/log.22Oct20.hybrid.g++.1 @@ -0,0 +1,158 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 4 + 2 bonds with max type 2 + 1 angles with max type 2 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data +Reading data file ... + orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 384 atoms + 256 template bonds + 128 template angles + read_data CPU = 0.003 seconds + +group h2o type 1 2 +192 atoms in group h2o +group co2 type 3 4 +192 atoms in group co2 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 64 = # of frozen angles + find clusters CPU = 0.000 seconds +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.21452218 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0237525 + estimated relative force accuracy = 7.1529949e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 2197 512 +Neighbor list info ... + update every 1 steps, delay 1 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15 + ghost atom cutoff = 15 + binsize = 7.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 1 1.99995 1.29379e-05 192 + 1 328.411 6.25278e-13 64 +Per MPI rank memory allocation (min/avg/max) = 5.625 | 5.625 | 5.625 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 + 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 + 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 + 300 465.88637 -350.56147 22.604289 115.04411 385.4719 + 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 +SHAKE stats (type/ave/delta/count) on step 500 + 1 2.00000 4.02911e-07 192 + 1 328.410 5.78944e-05 64 + 500 480.93508 -378.08914 36.26854 115.49018 2822.245 + 600 457.38119 -381.9922 62.73272 115.65441 -387.65281 + 700 488.20843 -393.89334 45.144546 115.47805 3086.293 + 800 463.52123 -384.28537 59.827245 116.2942 3310.9672 + 900 500.42748 -424.29715 64.614956 116.16348 -612.56056 +SHAKE stats (type/ave/delta/count) on step 1000 + 1 2.00000 8.23271e-07 192 + 1 328.410 5.98754e-05 64 + 1000 522.46734 -424.93564 44.24152 116.1088 3948.9908 + 1100 470.79532 -398.30875 66.721422 116.08177 2480.4521 + 1200 515.87076 -433.25982 58.802584 116.07313 1913.2295 + 1300 517.25521 -425.5203 49.308433 115.63494 3343.755 + 1400 515.28471 -427.75141 53.078285 115.29997 2755.9048 +SHAKE stats (type/ave/delta/count) on step 1500 + 1 2.00000 8.95165e-07 192 + 1 328.410 7.19288e-05 64 + 1500 514.22181 -421.99736 48.624007 115.58906 2400.1515 + 1600 533.9392 -430.89564 38.263047 115.07866 4331.2167 + 1700 529.29154 -424.02106 35.673551 114.94439 2973.3181 + 1800 535.52166 -438.41572 43.952454 114.75272 1799.8588 + 1900 519.40791 -413.30717 34.399008 114.9856 4270.415 +SHAKE stats (type/ave/delta/count) on step 2000 + 1 2.00000 8.04353e-07 192 + 1 328.410 7.97925e-05 64 + 2000 553.26572 -446.67936 35.423618 114.83268 1729.4708 + 2100 546.58793 -448.39367 43.475288 114.82028 1266.9778 + 2200 536.17021 -442.03485 46.968579 114.76641 2419.0965 + 2300 556.29724 -457.19766 43.217115 114.99049 1122.5796 + 2400 529.02178 -437.66639 49.530498 114.89949 1714.4747 +SHAKE stats (type/ave/delta/count) on step 2500 + 1 2.00000 6.70601e-07 192 + 1 328.410 6.39002e-05 64 + 2500 500.56024 -423.00108 62.368402 115.33925 3750.7564 +Loop time of 6.4485 on 1 procs for 2500 steps with 384 atoms + +Performance: 33.496 ns/day, 0.717 hours/ns, 387.687 timesteps/s +99.4% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.9332 | 4.9332 | 4.9332 | 0.0 | 76.50 +Bond | 0.013685 | 0.013685 | 0.013685 | 0.0 | 0.21 +Kspace | 0.33226 | 0.33226 | 0.33226 | 0.0 | 5.15 +Neigh | 1.0663 | 1.0663 | 1.0663 | 0.0 | 16.54 +Comm | 0.062471 | 0.062471 | 0.062471 | 0.0 | 0.97 +Output | 0.00048861 | 0.00048861 | 0.00048861 | 0.0 | 0.01 +Modify | 0.030447 | 0.030447 | 0.030447 | 0.0 | 0.47 +Other | | 0.009605 | | | 0.15 + +Nlocal: 384.000 ave 384 max 384 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 5594.00 ave 5594 max 5594 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 129739.0 ave 129739 max 129739 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 129739 +Ave neighs/atom = 337.86198 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 320 +Dangerous builds = 0 +Total wall time: 0:00:06 diff --git a/examples/template/log.22Oct20.hybrid.g++.4 b/examples/template/log.22Oct20.hybrid.g++.4 new file mode 100644 index 0000000000..07cd7b04d1 --- /dev/null +++ b/examples/template/log.22Oct20.hybrid.g++.4 @@ -0,0 +1,158 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo using atom style hybrid template charge to simulate a h2o/co2 mixture + +units real +molecule twomols h2o.mol co2.mol offset 2 1 1 0 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 2 + 2 bonds with max type 1 + 1 angles with max type 1 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +Read molecule template twomols: + 1 molecules + 3 atoms with max type 4 + 2 bonds with max type 2 + 1 angles with max type 2 + 0 dihedrals with max type 0 + 0 impropers with max type 0 +atom_style hybrid template twomols charge +boundary p p p +pair_style lj/cut/coul/long 12 +pair_modify mix arithmetic tail yes +kspace_style pppm 0.0001 +pair_style lj/cut/coul/long 12 +bond_style harmonic +angle_style harmonic + +read_data h2o-co2.data +Reading data file ... + orthogonal box = (-10.000000 -10.000000 -10.000000) to (10.000000 10.000000 10.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 384 atoms + 256 template bonds + 128 template angles + read_data CPU = 0.002 seconds + +group h2o type 1 2 +192 atoms in group h2o +group co2 type 3 4 +192 atoms in group co2 +neighbor 1.0 bin +neigh_modify every 1 delay 1 check yes +timestep 1.0 + +velocity all create 300.0 34672 +thermo 100 + +fix 1 all nve +fix 2 all shake 1.0e-4 1000 500 b 1 a 1 mol twomols +WARNING: Molecule template for fix shake has multiple molecules (src/RIGID/fix_shake.cpp:174) + 0 = # of size 2 clusters + 0 = # of size 3 clusters + 0 = # of size 4 clusters + 64 = # of frozen angles + find clusters CPU = 0.000 seconds +#dump 1 all custom 100 h2o-co2.lammpstrj id mol xu yu zu + +run 2500 +PPPM initialization ... + using 12-bit tables for long-range coulomb (src/kspace.cpp:328) + G vector (1/distance) = 0.21452218 + grid = 8 8 8 + stencil order = 5 + estimated absolute RMS force accuracy = 0.0237525 + estimated relative force accuracy = 7.1529949e-05 + using double precision FFTW3 + 3d grid and FFT values/proc = 1053 128 +Neighbor list info ... + update every 1 steps, delay 1 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 15 + ghost atom cutoff = 15 + binsize = 7.5, bins = 3 3 3 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut/coul/long, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +SHAKE stats (type/ave/delta/count) on step 0 + 1 1.99995 1.29379e-05 192 + 1 328.411 6.25278e-13 64 +Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 360.18809 -173.24472 3.5527137e-13 169.25036 2429.6019 + 100 363.1919 -274.40147 44.351072 115.30094 -883.3694 + 200 427.79493 -329.78833 38.354106 115.34674 1523.3792 + 300 465.88637 -350.56147 22.60429 115.0441 385.47189 + 400 436.9596 -357.24661 57.161471 115.41032 2307.0158 +SHAKE stats (type/ave/delta/count) on step 500 + 1 2.00000 4.02911e-07 192 + 1 328.410 5.78945e-05 64 + 500 480.93505 -378.08914 36.268541 115.49016 2822.245 + 600 457.38144 -381.99241 62.732739 115.65446 -387.65505 + 700 488.20801 -393.89265 45.144482 115.47829 3086.2987 + 800 463.5234 -384.28682 59.826927 116.2945 3310.9691 + 900 500.48024 -424.35693 64.621298 116.16022 -612.4406 +SHAKE stats (type/ave/delta/count) on step 1000 + 1 2.00000 8.21157e-07 192 + 1 328.410 5.79572e-05 64 + 1000 522.3905 -424.85292 44.232122 116.10905 3948.1535 + 1100 466.7856 -395.03916 67.204265 116.02145 2555.2069 + 1200 505.58079 -424.30563 59.681049 116.12127 1919.2701 + 1300 510.78441 -418.28838 48.398524 115.804 3476.7443 + 1400 494.39282 -407.60176 52.9665 115.47219 2343.5129 +SHAKE stats (type/ave/delta/count) on step 1500 + 1 2.00000 7.21617e-07 192 + 1 328.410 8.01168e-05 64 + 1500 533.48096 -444.9571 53.263393 115.58182 1055.8053 + 1600 548.84084 -449.81134 43.134527 115.20409 3084.0678 + 1700 522.65205 -419.10648 37.279839 115.1519 1813.2589 + 1800 497.72839 -403.88156 45.774501 115.17212 1822.8113 + 1900 535.04509 -434.52042 40.685094 114.9275 4216.4353 +SHAKE stats (type/ave/delta/count) on step 2000 + 1 2.00000 1.03652e-06 192 + 1 328.410 5.49305e-05 64 + 2000 540.42903 -436.41996 37.284032 114.74637 1422.0078 + 2100 534.80707 -439.51681 46.068646 115.08833 1460.2864 + 2200 507.8413 -419.62464 51.912776 115.18345 3790.8003 + 2300 553.37305 -456.23124 45.592723 115.55197 515.72888 + 2400 538.60716 -447.65657 51.130476 115.62382 2087.6217 +SHAKE stats (type/ave/delta/count) on step 2500 + 1 2.00000 6.38759e-07 192 + 1 328.410 5.54712e-05 64 + 2500 507.38323 -436.58125 69.949293 115.8278 3313.9095 +Loop time of 2.62759 on 4 procs for 2500 steps with 384 atoms + +Performance: 82.205 ns/day, 0.292 hours/ns, 951.443 timesteps/s +93.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 1.1769 | 1.3595 | 1.5961 | 13.1 | 51.74 +Bond | 0.0040634 | 0.0042451 | 0.0044163 | 0.2 | 0.16 +Kspace | 0.37643 | 0.62177 | 0.8124 | 20.0 | 23.66 +Neigh | 0.35517 | 0.35603 | 0.35688 | 0.1 | 13.55 +Comm | 0.15521 | 0.16781 | 0.18101 | 2.8 | 6.39 +Output | 0.00039921 | 0.00083364 | 0.0018058 | 0.0 | 0.03 +Modify | 0.081231 | 0.095032 | 0.10957 | 3.5 | 3.62 +Other | | 0.02238 | | | 0.85 + +Nlocal: 96.0000 ave 105 max 84 min +Histogram: 1 0 0 0 1 0 0 0 1 1 +Nghost: 3764.00 ave 3776 max 3755 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Neighs: 32527.2 ave 34260 max 29030 min +Histogram: 1 0 0 0 0 0 0 1 1 1 + +Total # of neighbors = 130109 +Ave neighs/atom = 338.82552 +Ave special neighs/atom = 2.0000000 +Neighbor list builds = 321 +Dangerous builds = 0 +Total wall time: 0:00:02 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.1 b/examples/template/log.22Oct20.mol-data-mix.g++.1 new file mode 100644 index 0000000000..f9546b2c36 --- /dev/null +++ b/examples/template/log.22Oct20.mol-data-mix.g++.1 @@ -0,0 +1,122 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + scanning dihedrals ... + 2 = max dihedrals/atom + reading bonds ... + 3072 bonds + reading angles ... + 3072 angles + reading dihedrals ... + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.001 seconds + read_data CPU = 0.028 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 10.75 | 10.75 | 10.75 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 + 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 + 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 + 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 + 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 + 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 + 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 + 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 + 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 + 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 + 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 + 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 + 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 + 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 + 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 + 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 + 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 + 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 + 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 + 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 + 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 +Loop time of 15.6283 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.057 ns/day, 2.171 hours/ns, 127.973 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 14.126 | 14.126 | 14.126 | 0.0 | 90.39 +Bond | 0.60335 | 0.60335 | 0.60335 | 0.0 | 3.86 +Neigh | 0.69884 | 0.69884 | 0.69884 | 0.0 | 4.47 +Comm | 0.083166 | 0.083166 | 0.083166 | 0.0 | 0.53 +Output | 0.00054701 | 0.00054701 | 0.00054701 | 0.0 | 0.00 +Modify | 0.079684 | 0.079684 | 0.079684 | 0.0 | 0.51 +Other | | 0.03683 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11716.0 ave 11716 max 11716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 769907.0 ave 769907 max 769907 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 769907 +Ave neighs/atom = 198.83962 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.mol-data-mix.g++.4 b/examples/template/log.22Oct20.mol-data-mix.g++.4 new file mode 100644 index 0000000000..c803e886fd --- /dev/null +++ b/examples/template/log.22Oct20.mol-data-mix.g++.4 @@ -0,0 +1,122 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data molecular-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + scanning bonds ... + 2 = max bonds/atom + scanning angles ... + 1 = max angles/atom + scanning dihedrals ... + 2 = max dihedrals/atom + reading bonds ... + 3072 bonds + reading angles ... + 3072 angles + reading dihedrals ... + 3072 dihedrals +Finding 1-2 1-3 1-4 neighbors ... + special bond factors lj: 0.0 0.0 0.0 + special bond factors coul: 0.0 0.0 0.0 + 2 = max # of 1-2 neighbors + 2 = max # of 1-3 neighbors + 4 = max # of 1-4 neighbors + 5 = max # of special neighbors + special bonds CPU = 0.010 seconds + read_data CPU = 0.041 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.101 | 8.197 | 8.483 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 4.64055 on 4 procs for 2000 steps with 3872 atoms + +Performance: 37.237 ns/day, 0.645 hours/ns, 430.983 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.5991 | 3.7143 | 4.0014 | 8.7 | 80.04 +Bond | 0.14736 | 0.15557 | 0.16949 | 2.1 | 3.35 +Neigh | 0.19097 | 0.191 | 0.19101 | 0.0 | 4.12 +Comm | 0.22193 | 0.52405 | 0.64844 | 24.3 | 11.29 +Output | 0.00034875 | 0.00062747 | 0.001461 | 0.0 | 0.01 +Modify | 0.024692 | 0.026943 | 0.028768 | 1.0 | 0.58 +Other | | 0.02802 | | | 0.60 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/log.22Oct20.molecular-mix.g++.1 b/examples/template/log.22Oct20.molecular-mix.g++.1 new file mode 100644 index 0000000000..61260f38c9 --- /dev/null +++ b/examples/template/log.22Oct20.molecular-mix.g++.1 @@ -0,0 +1,174 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.003 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 12.28 | 12.28 | 12.28 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8175 457.61209 -5734.2054 4365.373 +Loop time of 3.46057 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17187196146 -5734.20542785978 + Force two-norm initial, final = 1.1080994e+15 72.746805 + Force max component initial, final = 4.6607099e+14 17.394645 + Final line search alpha, max atom move = 0.0041634525 0.072421779 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0573 | 3.0573 | 3.0573 | 0.0 | 88.35 +Bond | 0.10271 | 0.10271 | 0.10271 | 0.0 | 2.97 +Neigh | 0.26654 | 0.26654 | 0.26654 | 0.0 | 7.70 +Comm | 0.013532 | 0.013532 | 0.013532 | 0.0 | 0.39 +Output | 3.3796e-05 | 3.3796e-05 | 3.3796e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02041 | | | 0.59 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122.0 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375.0 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 11.16 | 11.16 | 11.16 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8175 457.61209 -4580.3339 4842.3161 + 100 106.81295 -5670.2783 921.20332 -3516.5907 5959.5039 + 200 119.22024 -5701.0103 1040.0336 -3285.3283 6755.0994 + 300 127.23574 -5706.7587 1023.9882 -3214.6335 6081.4162 + 400 133.7471 -5734.1781 1113.1696 -3077.7387 6569.8751 + 500 138.72092 -5756.3282 1191.5668 -2964.1003 6433.1441 + 600 149.02612 -5731.7291 1205.3124 -2806.8466 6366.853 + 700 153.5469 -5670.5879 925.61956 -2973.2344 7677.5226 + 800 163.38118 -5629.0757 1180.6507 -2563.216 5865.8079 + 900 173.27279 -5639.6903 1160.2138 -2480.131 8168.7364 + 1000 178.05354 -5579.0492 913.19337 -2611.3466 6220.8001 + 1100 188.99752 -5551.4873 1178.9541 -2191.7446 7734.6527 + 1200 196.9019 -5511.951 1121.4617 -2118.4942 7602.4591 + 1300 202.98293 -5433.6794 1194.3592 -1897.1579 7067.1876 + 1400 212.86876 -5411.3798 1276.3809 -1678.7668 8867.2713 + 1500 221.26247 -5359.7405 1390.3889 -1416.2668 6939.8559 + 1600 228.1783 -5288.5782 1375.3053 -1280.3883 9387.8277 + 1700 234.74001 -5255.1136 1192.2292 -1354.2862 7400.1124 + 1800 244.1285 -5282.2876 1386.5554 -1078.8029 9473.6491 + 1900 253.62148 -5158.5569 1242.3041 -989.78669 8596.2722 + 2000 260.24011 -5157.2005 1477.2039 -677.16002 9136.1769 + 2100 263.80129 -5096.4397 1403.9977 -648.51387 9640.0807 + 2200 278.10721 -5098.89 1545.7716 -344.11827 8509.7183 + 2300 278.05084 -5053.818 1495.944 -349.52438 10299.97 + 2400 287.92949 -5011.3524 1527.0261 -161.98978 8854.8877 + 2500 302.37248 -4957.687 1700.6563 231.95939 10617.134 +Loop time of 18.6761 on 1 procs for 2500 steps with 3872 atoms + +Performance: 11.566 ns/day, 2.075 hours/ns, 133.861 timesteps/s +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.06 | 17.06 | 17.06 | 0.0 | 91.35 +Bond | 0.73068 | 0.73068 | 0.73068 | 0.0 | 3.91 +Neigh | 0.63671 | 0.63671 | 0.63671 | 0.0 | 3.41 +Comm | 0.10272 | 0.10272 | 0.10272 | 0.0 | 0.55 +Output | 0.00064976 | 0.00064976 | 0.00064976 | 0.0 | 0.00 +Modify | 0.098028 | 0.098028 | 0.098028 | 0.0 | 0.52 +Other | | 0.04742 | | | 0.25 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11793.0 ave 11793 max 11793 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770411.0 ave 770411 max 770411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770411 +Ave neighs/atom = 198.96978 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 33 +Dangerous builds = 0 +write_data molecular-mix.data +System init for write_data ... +Total wall time: 0:00:22 diff --git a/examples/template/log.22Oct20.molecular-mix.g++.4 b/examples/template/log.22Oct20.molecular-mix.g++.4 new file mode 100644 index 0000000000..429ba54280 --- /dev/null +++ b/examples/template/log.22Oct20.molecular-mix.g++.4 @@ -0,0 +1,175 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style molecular + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 extra/special/per/atom 6 extra/bond/per/atom 2 extra/angle/per/atom 2 extra/dihedral/per/atom 2 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.011 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.719 | 10.01 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.14639 -5653.8774 4952.4081 +Loop time of 1.10481 on 4 procs for 204 steps with 3872 atoms + +98.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822692028 -5653.87742448419 + Force two-norm initial, final = 8.7430661e+18 74.636845 + Force max component initial, final = 4.1468626e+18 8.6800755 + Final line search alpha, max atom move = 0.0032186736 0.02793833 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.89902 | 0.90561 | 0.90821 | 0.4 | 81.97 +Bond | 0.029749 | 0.030411 | 0.031345 | 0.4 | 2.75 +Neigh | 0.088655 | 0.088662 | 0.088666 | 0.0 | 8.03 +Comm | 0.063187 | 0.068096 | 0.070678 | 1.1 | 6.16 +Output | 4.8304e-05 | 0.00011426 | 0.00031124 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.01191 | | | 1.08 + +Nlocal: 968.000 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630.00 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550.0 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 8.498 | 8.785 | 8.881 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.14639 -4500.0059 5429.3513 + 100 107.18608 -5623.5468 925.13786 -3461.6193 5640.5924 + 200 119.37927 -5671.054 1050.9079 -3242.6626 7494.8637 + 300 127.21276 -5646.2809 1053.2662 -3125.143 5661.4525 + 400 133.89893 -5674.1417 1139.7 -2989.42 7206.4877 + 500 138.74889 -5679.3757 1234.644 -2843.7477 6741.4965 + 600 150.20403 -5665.0258 1211.9245 -2719.9398 6299.2406 + 700 156.0507 -5681.5445 978.62091 -2902.2989 8429.7188 + 800 160.67293 -5579.9146 1214.6749 -2511.2805 5217.5425 + 900 172.06808 -5627.6903 1118.4786 -2523.767 8995.6018 + 1000 179.82813 -5508.1617 925.22393 -2507.9521 5760.9688 + 1100 190.36338 -5536.6687 1176.6794 -2163.4405 8079.5754 + 1200 195.57864 -5508.64 1163.8098 -2088.1038 7738.58 + 1300 204.05249 -5401.8527 1219.9794 -1827.3697 6562.2311 + 1400 211.74944 -5365.2571 1326.2667 -1595.6738 9772.2773 + 1500 222.08023 -5265.4213 1418.3572 -1284.5435 6395.1161 + 1600 225.86408 -5316.5874 1288.1407 -1422.2653 10163.26 + 1700 232.35057 -5192.56 1254.0031 -1257.5297 7437.3606 + 1800 238.16652 -5199.008 1457.8824 -992.98993 9783.4089 + 1900 250.86418 -5166.917 1256.4887 -1015.7777 8635.027 + 2000 262.41293 -5088.5573 1494.6069 -566.04218 9100.8833 + 2100 268.55207 -5057.9273 1459.8499 -499.33144 10002.961 + 2200 279.96891 -4963.9376 1526.8577 -206.59825 8943.2443 + 2300 286.55635 -5047.2961 1538.5334 -202.27038 10711.176 + 2400 292.56468 -4910.7083 1625.6283 90.740663 8482.6522 + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 +Loop time of 5.954 on 4 procs for 2500 steps with 3872 atoms + +Performance: 36.278 ns/day, 0.662 hours/ns, 419.886 timesteps/s +95.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4642 | 4.6298 | 4.8946 | 7.5 | 77.76 +Bond | 0.18992 | 0.19849 | 0.20566 | 1.3 | 3.33 +Neigh | 0.18926 | 0.18928 | 0.18929 | 0.0 | 3.18 +Comm | 0.56456 | 0.82727 | 1.0096 | 17.9 | 13.89 +Output | 0.00044023 | 0.00092791 | 0.0020343 | 0.0 | 0.02 +Modify | 0.077974 | 0.080378 | 0.082874 | 0.8 | 1.35 +Other | | 0.02782 | | | 0.47 + +Nlocal: 968.000 ave 989 max 944 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 6381.50 ave 6416 max 6351 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 192557.0 ave 197456 max 188754 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770229 +Ave neighs/atom = 198.92278 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +write_data molecular-mix.data +System init for write_data ... +Total wall time: 0:00:07 diff --git a/examples/template/log.22Oct20.template-mix.g++.1 b/examples/template/log.22Oct20.template-mix.g++.1 new file mode 100644 index 0000000000..3896f8ef81 --- /dev/null +++ b/examples/template/log.22Oct20.template-mix.g++.1 @@ -0,0 +1,175 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 8.050 | 8.050 | 8.050 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 4.3897851e+13 341.92144 4.3897851e+13 1.0886888e+14 + 100 0 -4351.8383 516.49891 -3835.3394 11635.037 + 190 0 -6191.8175 457.61209 -5734.2054 4365.373 +Loop time of 3.4619 on 1 procs for 190 steps with 3872 atoms + +99.7% CPU use with 1 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 43897850768892.8 -5729.17187196146 -5734.20542785978 + Force two-norm initial, final = 1.1080994e+15 72.746805 + Force max component initial, final = 4.6607099e+14 17.394645 + Final line search alpha, max atom move = 0.0041634525 0.072421779 + Iterations, force evaluations = 190 297 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.0549 | 3.0549 | 3.0549 | 0.0 | 88.24 +Bond | 0.10344 | 0.10344 | 0.10344 | 0.0 | 2.99 +Neigh | 0.2695 | 0.2695 | 0.2695 | 0.0 | 7.78 +Comm | 0.013772 | 0.013772 | 0.013772 | 0.0 | 0.40 +Output | 3.3707e-05 | 3.3707e-05 | 3.3707e-05 | 0.0 | 0.00 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.02027 | | | 0.59 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 12122.0 ave 12122 max 12122 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 774375.0 ave 774375 max 774375 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 774375 +Ave neighs/atom = 199.99354 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 6.925 | 6.925 | 6.925 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6191.8175 457.61209 -4580.3339 4842.3161 + 100 106.81295 -5670.2783 921.20332 -3516.5907 5959.5039 + 200 119.22024 -5701.0103 1040.0336 -3285.3283 6755.0994 + 300 127.23574 -5706.7587 1023.9882 -3214.6335 6081.4162 + 400 133.7471 -5734.1781 1113.1696 -3077.7387 6569.8751 + 500 138.72092 -5756.3282 1191.5668 -2964.1003 6433.1441 + 600 149.02612 -5731.7291 1205.3124 -2806.8466 6366.853 + 700 153.5469 -5670.5879 925.61956 -2973.2344 7677.5226 + 800 163.38118 -5629.0757 1180.6507 -2563.216 5865.8079 + 900 173.27279 -5639.6903 1160.2138 -2480.131 8168.7364 + 1000 178.05354 -5579.0492 913.19337 -2611.3466 6220.8001 + 1100 188.99752 -5551.4873 1178.9541 -2191.7446 7734.6527 + 1200 196.9019 -5511.951 1121.4617 -2118.4942 7602.4591 + 1300 202.98293 -5433.6794 1194.3592 -1897.1579 7067.1876 + 1400 212.86876 -5411.3798 1276.3809 -1678.7668 8867.2713 + 1500 221.26247 -5359.7405 1390.3889 -1416.2668 6939.8559 + 1600 228.1783 -5288.5782 1375.3053 -1280.3883 9387.8277 + 1700 234.74001 -5255.1136 1192.2292 -1354.2862 7400.1124 + 1800 244.1285 -5282.2876 1386.5554 -1078.8029 9473.6491 + 1900 253.62148 -5158.5569 1242.3041 -989.78669 8596.2722 + 2000 260.24011 -5157.2005 1477.2039 -677.16002 9136.1769 + 2100 263.80129 -5096.4397 1403.9977 -648.51387 9640.0807 + 2200 278.10721 -5098.89 1545.7716 -344.11827 8509.7183 + 2300 278.05084 -5053.818 1495.944 -349.52438 10299.97 + 2400 287.92949 -5011.3524 1527.0261 -161.98978 8854.8877 + 2500 302.37248 -4957.687 1700.6563 231.95939 10617.134 +Loop time of 18.7845 on 1 procs for 2500 steps with 3872 atoms + +Performance: 11.499 ns/day, 2.087 hours/ns, 133.089 timesteps/s +99.5% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 17.14 | 17.14 | 17.14 | 0.0 | 91.25 +Bond | 0.74217 | 0.74217 | 0.74217 | 0.0 | 3.95 +Neigh | 0.65005 | 0.65005 | 0.65005 | 0.0 | 3.46 +Comm | 0.10364 | 0.10364 | 0.10364 | 0.0 | 0.55 +Output | 0.0006739 | 0.0006739 | 0.0006739 | 0.0 | 0.00 +Modify | 0.099647 | 0.099647 | 0.099647 | 0.0 | 0.53 +Other | | 0.04816 | | | 0.26 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11793.0 ave 11793 max 11793 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 770411.0 ave 770411 max 770411 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 770411 +Ave neighs/atom = 198.96978 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 33 +Dangerous builds = 0 +write_data template-mix.data +System init for write_data ... +Total wall time: 0:00:22 diff --git a/examples/template/log.22Oct20.template-mix.g++.4 b/examples/template/log.22Oct20.template-mix.g++.4 new file mode 100644 index 0000000000..d029a3937e --- /dev/null +++ b/examples/template/log.22Oct20.template-mix.g++.4 @@ -0,0 +1,176 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 1: creating system with create_atoms + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +lattice sc 6.0 +Lattice spacing in x,y,z = 6.0000000 6.0000000 6.0000000 +variable boxlen index 4.0 +region box block -${boxlen} ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 ${boxlen} -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -${boxlen} ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 ${boxlen} -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -${boxlen} ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 ${boxlen} units lattice +region box block -4.0 4.0 -4.0 4.0 -4.0 4.0 units lattice +create_box 2 box bond/types 1 angle/types 1 dihedral/types 1 +Created orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + +create_atoms 0 box mol cychex 734594 +Created 3072 atoms + create_atoms CPU = 0.001 seconds +create_atoms 2 random 800 495437 box +Created 800 atoms + create_atoms CPU = 0.000 seconds + +mass 1 14.027 +mass 2 16.043 + +pair_coeff 1 1 0.1180 3.905 +pair_coeff 2 2 0.2940 3.730 + +bond_coeff 1 260.00 1.5260 +angle_coeff 1 63.0 112.40 +dihedral_coeff 1 2.0 1 3 + +thermo 100 +minimize 0.001 0.001 500 1000 +WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 5.345 | 5.441 | 5.728 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 7.5430044e+16 341.92144 7.5430044e+16 1.8707026e+17 + 100 0 -3410.6986 572.28283 -2838.4158 14603.831 + 200 0 -6109.2306 483.67771 -5625.5529 5069.1821 + 204 0 -6137.0238 483.14639 -5653.8774 4952.4081 +Loop time of 1.08919 on 4 procs for 204 steps with 3872 atoms + +97.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +Minimization stats: + Stopping criterion = energy tolerance + Energy initial, next-to-last, final = + 7.54300441078755e+16 -5648.75822692028 -5653.87742448419 + Force two-norm initial, final = 8.7430661e+18 74.636845 + Force max component initial, final = 4.1468626e+18 8.6800755 + Final line search alpha, max atom move = 0.0032186736 0.02793833 + Iterations, force evaluations = 204 328 + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.8748 | 0.88765 | 0.9004 | 1.2 | 81.50 +Bond | 0.029354 | 0.029865 | 0.030434 | 0.2 | 2.74 +Neigh | 0.07699 | 0.077483 | 0.077966 | 0.2 | 7.11 +Comm | 0.072926 | 0.084481 | 0.097433 | 3.8 | 7.76 +Output | 4.7316e-05 | 0.00010999 | 0.00029778 | 0.0 | 0.01 +Modify | 0 | 0 | 0 | 0.0 | 0.00 +Other | | 0.009602 | | | 0.88 + +Nlocal: 968.000 ave 980 max 954 min +Histogram: 1 0 1 0 0 0 0 0 1 1 +Nghost: 6630.00 ave 6644 max 6616 min +Histogram: 1 0 1 0 0 0 0 1 0 1 +Neighs: 193550.0 ave 195957 max 191376 min +Histogram: 2 0 0 0 0 0 0 0 1 1 + +Total # of neighbors = 774200 +Ave neighs/atom = 199.94835 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 14 +Dangerous builds = 0 +reset_timestep 0 + +velocity all create 100.0 6234235 +fix 1 all nvt temp 100.0 300.0 1.0 +# dump 1 all custom 100 cychex-methane.lammpstrj id xu yu zu +run 2500 +Per MPI rank memory allocation (min/avg/max) = 4.220 | 4.507 | 4.603 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 100 -6137.0238 483.14639 -4500.0059 5429.3513 + 100 107.18608 -5623.5468 925.13786 -3461.6193 5640.5924 + 200 119.37927 -5671.054 1050.9079 -3242.6626 7494.8637 + 300 127.21276 -5646.2809 1053.2662 -3125.143 5661.4525 + 400 133.89893 -5674.1417 1139.7 -2989.42 7206.4877 + 500 138.74889 -5679.3757 1234.644 -2843.7477 6741.4965 + 600 150.20403 -5665.0258 1211.9245 -2719.9398 6299.2406 + 700 156.0507 -5681.5445 978.62091 -2902.2989 8429.7188 + 800 160.67293 -5579.9146 1214.6749 -2511.2805 5217.5425 + 900 172.06808 -5627.6903 1118.4786 -2523.767 8995.6018 + 1000 179.82813 -5508.1617 925.22393 -2507.9521 5760.9688 + 1100 190.36338 -5536.6687 1176.6794 -2163.4405 8079.5754 + 1200 195.57864 -5508.64 1163.8098 -2088.1038 7738.58 + 1300 204.05249 -5401.8527 1219.9794 -1827.3697 6562.2311 + 1400 211.74944 -5365.2571 1326.2667 -1595.6738 9772.2773 + 1500 222.08023 -5265.4213 1418.3572 -1284.5435 6395.1161 + 1600 225.86408 -5316.5874 1288.1407 -1422.2653 10163.26 + 1700 232.35057 -5192.56 1254.0031 -1257.5297 7437.3606 + 1800 238.16652 -5199.008 1457.8824 -992.98993 9783.4089 + 1900 250.86418 -5166.917 1256.4887 -1015.7777 8635.027 + 2000 262.41293 -5088.5573 1494.6069 -566.04218 9100.8833 + 2100 268.55207 -5057.9273 1459.8499 -499.33144 10002.961 + 2200 279.96891 -4963.9376 1526.8577 -206.59825 8943.2443 + 2300 286.55635 -5047.2961 1538.5334 -202.27038 10711.176 + 2400 292.56468 -4910.7083 1625.6283 90.740663 8482.6522 + 2500 297.79426 -4928.7403 1686.5107 193.93377 11481.089 +Loop time of 5.70106 on 4 procs for 2500 steps with 3872 atoms + +Performance: 37.888 ns/day, 0.633 hours/ns, 438.515 timesteps/s +96.9% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 4.4476 | 4.5874 | 4.9593 | 10.1 | 80.47 +Bond | 0.18485 | 0.19038 | 0.19543 | 0.9 | 3.34 +Neigh | 0.18057 | 0.18059 | 0.18062 | 0.0 | 3.17 +Comm | 0.30256 | 0.67081 | 0.81456 | 26.1 | 11.77 +Output | 0.00042399 | 0.00053327 | 0.00085633 | 0.0 | 0.01 +Modify | 0.035251 | 0.043755 | 0.052209 | 4.0 | 0.77 +Other | | 0.02758 | | | 0.48 + +Nlocal: 968.000 ave 989 max 944 min +Histogram: 1 0 1 0 0 0 0 0 0 2 +Nghost: 6381.50 ave 6416 max 6351 min +Histogram: 1 0 0 1 0 1 0 0 0 1 +Neighs: 192557.0 ave 197456 max 188754 min +Histogram: 2 0 0 0 0 0 0 1 0 1 + +Total # of neighbors = 770229 +Ave neighs/atom = 198.92278 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 34 +Dangerous builds = 0 +write_data template-mix.data +System init for write_data ... +Total wall time: 0:00:06 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.1 b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 new file mode 100644 index 0000000000..5c096ad200 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.1 @@ -0,0 +1,105 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 1 by 1 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_data CPU = 0.016 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 6.879 | 6.879 | 6.879 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 302.37248 -4957.687 1700.6563 231.95939 10617.134 + 100 305.85975 -4885.1313 1589.9657 234.06312 9178.0262 + 200 296.72843 -4951.5636 1681.209 153.51039 10767.695 + 300 308.16536 -4956.3355 1604.2261 203.72314 9266.9134 + 400 297.43236 -4959.7758 1596.8717 69.083277 10221.765 + 500 304.09059 -5004.7041 1531.3818 35.492587 9778.2126 + 600 301.19423 -4974.2139 1694.3778 195.55858 9597.0895 + 700 297.83153 -4993.867 1671.6871 114.41347 10360.771 + 800 301.50873 -5038.4606 1671.0584 111.62133 8730.9918 + 900 298.13466 -5056.328 1719.8923 103.65538 10561.792 + 1000 297.16177 -4951.3098 1655.784 133.33949 8784.2239 + 1100 303.33432 -4972.3579 1696.3014 224.03195 10764.88 + 1200 307.51509 -4909.5175 1773.9263 412.73795 9220.984 + 1300 305.02405 -4974.013 1714.5967 260.16943 10357.602 + 1400 293.6948 -4998.3679 1683.6803 74.173172 9499.7569 + 1500 300.79313 -4978.7126 1719.2548 211.30869 9602.7975 + 1600 302.62922 -4924.5134 1709.726 277.16506 10649.017 + 1700 301.27221 -4935.4932 1744.1182 284.9194 9169.4275 + 1800 296.72398 -5019.7387 1712.9372 117.0122 10540.894 + 1900 301.63962 -4971.0508 1757.1132 266.59621 8983.2539 + 2000 304.05902 -5013.5663 1752.1581 247.04237 10422.56 +Loop time of 15.3127 on 1 procs for 2000 steps with 3872 atoms + +Performance: 11.285 ns/day, 2.127 hours/ns, 130.610 timesteps/s +99.8% CPU use with 1 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 13.831 | 13.831 | 13.831 | 0.0 | 90.32 +Bond | 0.58974 | 0.58974 | 0.58974 | 0.0 | 3.85 +Neigh | 0.69463 | 0.69463 | 0.69463 | 0.0 | 4.54 +Comm | 0.082146 | 0.082146 | 0.082146 | 0.0 | 0.54 +Output | 0.00053225 | 0.00053225 | 0.00053225 | 0.0 | 0.00 +Modify | 0.077863 | 0.077863 | 0.077863 | 0.0 | 0.51 +Other | | 0.03663 | | | 0.24 + +Nlocal: 3872.00 ave 3872 max 3872 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Nghost: 11716.0 ave 11716 max 11716 min +Histogram: 1 0 0 0 0 0 0 0 0 0 +Neighs: 769907.0 ave 769907 max 769907 min +Histogram: 1 0 0 0 0 0 0 0 0 0 + +Total # of neighbors = 769907 +Ave neighs/atom = 198.83962 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:15 diff --git a/examples/template/log.22Oct20.tmpl-data-mix.g++.4 b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 new file mode 100644 index 0000000000..aa0b851441 --- /dev/null +++ b/examples/template/log.22Oct20.tmpl-data-mix.g++.4 @@ -0,0 +1,105 @@ +LAMMPS (22 Oct 2020) + using 1 OpenMP thread(s) per MPI task +# demo for atom style template simulating a cyclohexane methane mixture +# part 2: continuing from data file + +units real +boundary p p p +molecule cychex cyclohexane.mol +Read molecule template cychex: + 1 molecules + 6 atoms with max type 1 + 6 bonds with max type 1 + 6 angles with max type 1 + 6 dihedrals with max type 1 + 0 impropers with max type 0 +atom_style template cychex + +pair_style lj/cut 12.0 +pair_modify mix geometric tail yes +bond_style harmonic +angle_style harmonic +dihedral_style harmonic + +read_data template-mix.data +Reading data file ... + orthogonal box = (-24.000000 -24.000000 -24.000000) to (24.000000 24.000000 24.000000) + 1 by 2 by 2 MPI processor grid + reading atoms ... + 3872 atoms + reading velocities ... + 3872 velocities + 3072 template bonds + 3072 template angles + 3072 template dihedrals + read_data CPU = 0.016 seconds + +thermo 100 + +fix 1 all nvt temp 300.0 300.0 1.0 +# dump 1 all custom 100 custom template-mix.lammpstrj id xu yu zu +run 2000 +Neighbor list info ... + update every 1 steps, delay 10 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 14 + ghost atom cutoff = 14 + binsize = 7, bins = 7 7 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair lj/cut, perpetual + attributes: half, newton on + pair build: half/bin/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 4.193 | 4.289 | 4.575 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 297.79426 -4928.7403 1686.5107 193.93377 11481.089 + 100 298.75001 -4870.5672 1619.1613 195.78563 8813.1303 + 200 301.9265 -4884.8594 1745.0359 344.02042 11561.79 + 300 298.78957 -4854.0769 1638.3567 231.92774 9180.5245 + 400 302 -4951.4895 1664.5419 197.74463 10784.638 + 500 299.17946 -4983.7996 1615.0068 83.354011 9578.745 + 600 294.32777 -5000.7554 1591.1992 -13.391775 9181.3926 + 700 300.90925 -4959.9309 1653.6347 165.81003 11121.514 + 800 293.14833 -4895.5912 1707.8754 194.83943 8397.927 + 900 299.0508 -5032.8395 1726.0885 143.91128 11478.847 + 1000 295.15206 -4888.4533 1777.4719 294.69437 8388.738 + 1100 301.13534 -5004.2113 1761.645 232.14877 11246.198 + 1200 296.93159 -4944.3223 1703.1744 185.06123 8808.4178 + 1300 300.79377 -5011.7826 1642.093 101.08422 10390.705 + 1400 295.85952 -4987.9927 1708.8415 134.68768 9680.88 + 1500 296.37146 -5009.887 1637.2239 47.082942 9235.3487 + 1600 298.68972 -4962.1273 1747.402 231.77054 10941.114 + 1700 299.03141 -5022.0046 1755.8881 184.32195 8248.312 + 1800 297.26645 -5023.9459 1740.9512 147.07837 11357.02 + 1900 293.16007 -5023.8887 1754.1333 112.93534 7969.1102 + 2000 307.66497 -5046.5928 1803.9999 307.46576 11249.704 +Loop time of 4.72996 on 4 procs for 2000 steps with 3872 atoms + +Performance: 36.533 ns/day, 0.657 hours/ns, 422.837 timesteps/s +96.8% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 3.6012 | 3.7424 | 4.0388 | 9.0 | 79.12 +Bond | 0.14459 | 0.15175 | 0.15709 | 1.3 | 3.21 +Neigh | 0.19337 | 0.19339 | 0.19341 | 0.0 | 4.09 +Comm | 0.29583 | 0.58602 | 0.72455 | 22.6 | 12.39 +Output | 0.00034471 | 0.00061632 | 0.0014299 | 0.0 | 0.01 +Modify | 0.02601 | 0.038184 | 0.05025 | 6.1 | 0.81 +Other | | 0.01759 | | | 0.37 + +Nlocal: 968.000 ave 979 max 948 min +Histogram: 1 0 0 0 0 0 0 1 1 1 +Nghost: 6321.25 ave 6336 max 6309 min +Histogram: 2 0 0 0 0 0 0 1 0 1 +Neighs: 192540.0 ave 195406 max 187182 min +Histogram: 1 0 0 0 0 0 1 0 0 2 + +Total # of neighbors = 770161 +Ave neighs/atom = 198.90522 +Ave special neighs/atom = 3.9669421 +Neighbor list builds = 35 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/template/molecular-mix.data b/examples/template/molecular-mix.data new file mode 100644 index 0000000000..a921b8eae6 --- /dev/null +++ b/examples/template/molecular-mix.data @@ -0,0 +1,17011 @@ +LAMMPS data file via write_data, version 22 Oct 2020, timestep = 2500 + +3872 atoms +2 atom types +3072 bonds +1 bond types +3072 angles +1 angle types +3072 dihedrals +1 dihedral types + +-24.0 24.0 xlo xhi +-24.0 24.0 ylo yhi +-24.0 24.0 zlo zhi + +Masses + +1 14.027 +2 16.043 + +Pair Coeffs # lj/cut + +1 0.118 3.905 +2 0.294 3.73 + +Bond Coeffs # harmonic + +1 260 1.526 + +Angle Coeffs # harmonic + +1 63 112.4 + +Dihedral Coeffs # harmonic + +1 2 1 3 + +Atoms # molecular + +55 10 1 -18.98400695457157 -18.638969144711503 -22.920028639619012 0 0 0 +56 10 1 -18.262920740738533 -19.548271272092467 -23.99131643471929 0 0 0 +60 10 1 -18.313358055760773 -18.79942297686565 -21.5058252452113 0 0 0 +392 66 1 -21.403012128598444 -23.121194231772645 -17.781177516657333 0 0 0 +393 66 1 -20.177244494819078 -23.99584719444739 -18.01620825763962 0 0 0 +433 73 1 -22.203003325016233 -17.78740436649689 -18.913196855363402 0 0 0 +434 73 1 -21.94798262266422 -18.905063086049932 -17.910315841571396 0 0 0 +438 73 1 -22.777776956240857 -18.397317774400268 -20.20397447631937 0 0 0 +441 74 1 -18.9139515938291 -20.592606416608113 -17.279017672890607 0 0 0 +442 74 1 -18.312241476734506 -19.26242675760489 -16.96487033899616 0 0 0 +3521 0 2 -20.886764962262717 -21.38211950081712 -21.205451342695735 0 0 0 +437 73 1 23.849049542932576 -18.959356605532093 -19.95150772307923 -1 0 0 +8 2 1 -16.898740510882398 -22.995672683294583 -22.732534796058776 0 0 0 +385 65 1 -23.641234507176105 22.037598817174775 -20.100028152759943 0 -1 0 +391 66 1 -21.73508384165754 -22.93772160615499 -16.318383766634124 0 0 0 +440 74 1 -17.978385348312496 -21.65912127215958 -16.75192168328277 0 0 0 +53 9 1 -23.56360206979641 -16.62164944640851 22.74990600796778 0 0 -1 +58 10 1 -16.10961617074068 -19.36378265949451 -22.783677275017485 0 0 0 +59 10 1 -16.756914215734707 -18.64545531501196 -21.615101500250088 0 0 0 +7 2 1 -15.67266873797508 -22.917716122302544 -21.794015612936388 0 0 0 +12 2 1 -16.097569037477125 -22.771655089656768 -20.32512222941583 0 0 0 +445 75 1 -14.209075384989118 -18.383283762655957 -16.19676592406114 0 0 0 +446 75 1 -13.387994709318681 -19.560436685828122 -16.780475460910875 0 0 0 +447 75 1 -13.76415423688936 -19.833145771679778 -18.24079991508694 0 0 0 +448 75 1 -13.644251518802193 -18.610032670177365 -19.05444750209888 0 0 0 +449 75 1 -14.51155417276723 -17.476038402102155 -18.52228909991177 0 0 0 +450 75 1 -14.097901636872166 -17.11713878850018 -17.09014341606381 0 0 0 +3122 0 2 -12.291820867656803 -21.62410966230451 -21.330657118865172 0 0 0 +3575 0 2 -9.660070738452411 -19.35905785326857 -17.680732741962878 0 0 0 +65 11 1 -13.081314363024251 -17.759067968638632 -22.471557275516133 0 0 0 +71 12 1 -9.593857309169376 -17.408282843800997 -20.806659337955395 0 0 0 +70 12 1 -10.230385151683405 -18.74982040177493 -21.09542909759564 0 0 0 +397 67 1 -14.789780935095731 23.82220256927614 -16.968757922757447 0 -1 0 +402 67 1 -14.119789340175553 -23.28307873581945 -15.93571520254644 0 0 0 +67 12 1 -7.717150021109445 -18.19641521036734 -22.203594036489438 0 0 0 +72 12 1 -8.679827553962395 -17.056954847766878 -21.969567266409896 0 0 0 +68 12 1 -8.352523612640448 -19.533253621947345 -22.416148437274824 0 0 0 +69 12 1 -9.224323527611041 -19.870546355582118 -21.27987169048594 0 0 0 +451 76 1 -5.983943625106643 -17.71305951700439 -16.546428745785676 0 0 0 +452 76 1 -5.590068313910875 -19.066076832868966 -16.020650468339674 0 0 0 +453 76 1 -4.063063837943737 -19.208747061681095 -15.96612465507778 0 0 0 +455 76 1 -3.8351521756276483 -16.75543576104682 -15.60647348367369 0 0 0 +456 76 1 -5.323731484390816 -16.658243856410962 -15.619504880146694 0 0 0 +3264 0 2 -5.888201516509317 -20.81166639098311 -19.474808324695044 0 0 0 +3368 0 2 -1.9638450617528753 -20.553765245048638 -18.37270386069029 0 0 0 +3422 0 2 -4.091444827091224 -17.67607753105557 -20.08506134739144 0 0 0 +3529 0 2 -4.48400435219313 -20.296833395445738 -22.829293588324028 0 0 1 +20 4 1 -7.450055933316036 -23.143603339960887 23.332650748903227 0 0 -1 +21 4 1 -6.548574791748981 -23.116603291915318 -23.471243535865895 0 0 0 +29 5 1 -2.5613054309986727 -23.79061041433398 -20.32751539973284 0 0 0 +76 13 1 -0.7911667917844999 -17.904062098239013 -23.588099743667776 0 0 0 +28 5 1 -2.174665247023788 -22.695253111368267 -21.353639833392606 0 0 0 +27 5 1 -1.5702031166774753 -23.279650745704565 -22.648387580165817 0 0 0 +457 77 1 -0.30543034445198064 -17.130029582556432 -18.71310805086518 0 0 0 +414 69 1 2.3579615639791713 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