LAMMPS (8 Apr 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task #DP_A_DNT_20 variable TotalTimeSteps equal 500000 variable T2 equal 1100 variable T1 equal 1650 timestep 0.001 ########################################## ########################################## label loop variable i loop 2 2000 ##---------------INITIALIZATION------------------------------- units metal WARNING: Changing timestep from 0.00100000 to 0.00100000 due to changing units to metal (src/update.cpp:308) dimension 3 boundary p s s atom_style molecular ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "read_data DP_A_DNT_20.data" "variable stemp equal 1" elif "$i ==2 " "variable stemp equal 2050" "read_data relaxed_DP_A_DNT_20.data" else "read_data relaxed_DP_A_DNT_20.data" variable stemp equal 2050 read_data relaxed_DP_A_DNT_20.data Reading data file ... orthogonal box = (-0.63084667 -16.588007 -16.589860) to (22.163454 16.588313 16.588239) 1 by 1 by 1 MPI processor grid reading atoms ... 2160 atoms reading velocities ... 2160 velocities scanning bonds ... 3 = max bonds/atom reading bonds ... 3240 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 39 = max # of 1-4 neighbors 35 = max # of special neighbors special bonds CPU = 0.003 seconds read_data CPU = 0.031 seconds ##---------------ATOM DEFINITION------------------------------ group H_in type 1 360 atoms in group H_in group G1 type 2 360 atoms in group G1 group G2 type 3 360 atoms in group G2 group G3 type 4 360 atoms in group G3 group G4 type 5 360 atoms in group G4 group H_out type 6 360 atoms in group H_out ##---------------FORCE FIELDS--------------------------------- bond_style harmonic bond_coeff * 0.0 1.0 special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 4 = max # of 1-2 neighbors 35 = max # of special neighbors special bonds CPU = 0.000 seconds pair_style airebo 3.0 pair_coeff * * CH.airebo H C C C C H Reading airebo potential file CH.airebo with DATE: 2011-10-25 ##---------------neighbor list--------------------------------- neighbor 2.0 bin neigh_modify every 1 ##---------------minimize--------------------------------- min_style sd minimize 1.0e-4 1.0e-6 100 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.1998161 -12289.905 0 -12289.57 -1440.955 25079.058 1 1.1998161 -12289.966 0 -12289.631 -1288.1738 25079.058 Loop time of 0.188134 on 1 procs for 1 steps with 2160 atoms 108.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12289.9048360185 -12289.9048360185 -12289.9656365984 Force two-norm initial, final = 3.0452407 1.5810231 Force max component initial, final = 0.16075571 0.078495007 Final line search alpha, max atom move = 0.62206189 0.048828753 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18813 | 0.18813 | 0.18813 | 0.0 |100.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2160.00 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07280e+06 ave 1.0728e+06 max 1.0728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072800 Ave neighs/atom = 496.66667 Ave special neighs/atom = 3.0000000 Neighbor list builds = 0 Dangerous builds = 0 ##---------------SETTINGS------------------------------------- reset_timestep 0 compute pePerAtom all pe/atom compute Peall all pe velocity all create ${stemp} 12345 units box dist gaussian velocity all create 2050 12345 units box dist gaussian fix 1 all npt temp ${stemp} ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 2050 ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 2050 2050 0.1 x 0 0 20 drag 0.5 fix 2 all momentum 1 linear 1 1 1 angular rescale compute H1 H_in coord/atom cutoff 2.0 2 compute 11 G1 coord/atom cutoff 2.0 2 compute 12 G1 coord/atom cutoff 2.0 3 compute 13 G1 coord/atom cutoff 2.0 4 compute 14 G1 coord/atom cutoff 2.0 5 compute 22 G2 coord/atom cutoff 2.0 3 compute 23 G2 coord/atom cutoff 2.0 4 compute 24 G2 coord/atom cutoff 2.0 5 compute 33 G3 coord/atom cutoff 2.0 4 compute 34 G3 coord/atom cutoff 2.0 5 compute 44 G4 coord/atom cutoff 2.0 5 compute H2 H_out coord/atom cutoff 2.0 5 compute H_inBonds all reduce sum c_H1 compute H_outBonds all reduce sum c_H2 compute inBonds all reduce sum c_12 compute midBonds all reduce sum c_23 compute outBonds all reduce sum c_34 compute 11Bonds all reduce sum c_11 compute 22Bonds all reduce sum c_22 compute 33Bonds all reduce sum c_33 compute 44Bonds all reduce sum c_44 compute 14Bonds all reduce sum c_14 compute 13Bonds all reduce sum c_13 compute 24Bonds all reduce sum c_24 variable H_inBrokenBonds equal 360-c_H_inBonds variable H_outBrokenBonds equal 360-c_H_outBonds variable inBrokenBonds equal 1080-c_inBonds variable midBrokenBonds equal 360-c_midBonds variable outBrokenBonds equal 1080-c_outBonds variable 11Bonds equal c_11Bonds*0.5 variable 22Bonds equal c_22Bonds*0.5 variable 33Bonds equal c_33Bonds*0.5 variable 44Bonds equal c_44Bonds*0.5 variable totalBrokenBonds equal v_inBrokenBonds+v_midBrokenBonds+v_outBrokenBonds variable recreatedBonds equal (c_11Bonds+c_22Bonds+c_33Bonds+c_44Bonds)*0.5+c_14Bonds+c_13Bonds+c_24Bonds variable grossBrokenBonds equal v_totalBrokenBonds-v_recreatedBonds fix 9 all halt 400 v_totalBrokenBonds > 3.333333 error continue #In order to avoid errors czed from blown away atoms, deleted and leaving bonds behind. # refresh/timestep bondtype Rmax probablity(100% seed) fix 3 all bond/break 1 1 10.0 prob 1 85784 fix 4 all bond/break 1 2 10.0 prob 1 85784 fix 5 all bond/break 1 3 10.0 prob 1 85784 fix 6 all bond/break 1 4 10.0 prob 1 85784 fix 7 all bond/break 1 5 10.0 prob 1 85784 ##---------------OUTPUT-------------------------------------- variable 1 equal 0.2/(tpcpu+0.0000000001) thermo_style custom step temp pe ke v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 dump ${i} all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 2 all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 2 all custom 1000 DP_A_DNT_20_2050C id type x y z c_pePerAtom thermo 200 thermo_modify lost warn thermo_modify format 8 %4.0f thermo_modify format 9 %4.0f thermo_modify format 10 %6.0f thermo_modify format 11 %3.0f thermo_modify format 12 %3.0f thermo_modify format 13 %3.0f thermo_modify format 14 %5.0f thermo_modify format 15 %3.0f thermo_modify format 16 %3.0f thermo_modify format 17 %5.0f thermo_modify format 18 %3.0f ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "run 50000" else "run 200000" run 200000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 13 neighbor lists, perpetual/occasional/extra = 1 12 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (5) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (6) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (7) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (8) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (9) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (10) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (11) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (12) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (13) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 17.33 | 17.33 | 17.33 Mbytes Step Temp PotEng KinEng v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 0 2050 -12289.966 572.09894 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2e+09 200 1174.4179 -11936.288 327.74791 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.268195 400 1367.7313 -11866.184 381.69641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.735526 600 1611.0926 -11814.987 449.61188 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.564476 800 1793.4582 -11761.643 500.50515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.164829 1000 1944.7622 -11721.591 542.72996 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 14.158526 1200 2005.7699 -11686.096 559.75552 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 14.474465 1400 2064.7324 -11675.845 576.21034 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 14.578589 1600 2275.8396 -11663.625 635.12458 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.572158 1800 2150.453 -11690.637 600.13263 1 1 0 0 1 0 0 0 0 0 0 0 -1 2 15.259585 2000 2099.0627 -11715.071 585.791 0 1 0 0 1 1 0 0 0 0 0 0 0 3 14.537272 2200 2008.3911 -11704.898 560.48704 1 1 0 0 1 0 0 0 0 0 0 0 -1 3 14.495881 2400 2076.3341 -11726.816 579.44807 0 0 0 0 0 0 0 0 0 0 0 0 -1 3 14.595326 2600 2018.277 -11705.872 563.24591 0 0 0 0 0 0 0 0 0 0 0 0 0 3 14.537361 2800 2048.1856 -11714.687 571.59258 0 0 0 0 0 0 0 0 0 0 0 0 -2 3 14.752096 3000 2048.1102 -11714.253 571.57153 0 0 0 0 0 0 0 0 0 0 0 0 -1 3 14.626302 3200 2105.8806 -11728.654 587.69368 0 0 0 0 0 0 0 0 0 0 0 0 0 3 14.881145 3400 2039.9786 -11712.925 569.30224 0 0 0 0 0 0 0 0 0 0 0 0 -1 3 14.991592 3600 2063.4511 -11715.986 575.85277 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.840367 3800 2010.8793 -11699.789 561.18142 0 0 0 0 0 0 0 0 0 0 0 0 0 3 14.979114 4000 2072.514 -11716.057 578.38198 0 0 0 0 0 0 0 0 0 0 0 0 -1 3 14.700571 4200 2054.8674 -11708.63 573.45729 0 0 0 0 0 0 0 0 0 0 0 0 0 3 15.001863 4400 2036.7756 -11703.194 568.40838 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.909219 4600 1998.1729 -11697.997 557.63543 0 0 0 0 0 0 0 0 0 0 0 0 0 4 14.826441 4800 2048.1909 -11710.848 571.59407 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 14.887189 5000 2068.803 -11701.369 577.34633 0 0 0 0 0 0 0 0 0 0 0 0 -1 3 14.950539 5200 2090.2332 -11717.724 583.32692 0 0 0 0 0 0 0 0 0 0 0 0 0 4 15.277211 5400 2023.1473 -11700.303 564.60509 0 0 0 0 0 0 0 0 0 0 0 0 -2 4 14.835245 5600 2058.0677 -11704.025 574.35041 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 14.876223 5800 2063.6113 -11706.826 575.89749 0 0 0 0 0 0 0 0 0 0 0 0 0 4 14.996463 6000 2006.2227 -11698.197 559.8819 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 14.778612 6200 2055.0555 -11702.962 573.50978 0 0 0 0 0 0 0 0 0 0 0 0 -2 4 14.95808 6400 2068.3215 -11705.504 577.21198 0 0 0 0 0 0 0 0 0 0 0 0 -1 3 14.899959 6600 2057.0016 -11706.627 574.0529 0 0 0 0 0 0 0 0 0 0 0 0 -3 3 14.810547 6800 2058.913 -11704.886 574.58631 0 0 0 0 0 0 0 0 0 0 0 0 0 4 15.181221 7000 2055.9377 -11704.628 573.75599 0 0 0 0 0 0 0 0 0 0 0 0 -1 5 14.860296 7200 2032.6794 -11695.018 567.26523 0 0 0 0 0 0 0 0 0 0 0 0 0 4 15.065677 7400 2040.4271 -11700.131 569.42741 0 0 0 0 0 0 0 0 0 0 0 0 -2 5 14.962945 7600 2054.6136 -11698.775 573.38646 0 0 0 0 0 0 0 0 0 0 0 0 -1 5 15.030721 7800 2045.2303 -11701.179 570.76786 0 0 0 0 0 0 0 0 0 0 0 0 0 5 15.515764 8000 2004.5955 -11689.955 559.42777 0 0 0 0 0 0 0 0 0 0 0 0 -2 5 15.285606 8200 2102.6229 -11697.874 586.78455 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.443348 8400 2001.4527 -11687.239 558.5507 0 0 0 0 0 0 0 0 0 0 0 0 -1 6 15.097774 8600 2027.8145 -11698.288 565.90757 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.008896 8800 2076.4158 -11698.432 579.47086 0 0 0 0 0 0 0 0 0 0 0 0 -1 6 15.125093 9000 2074.8716 -11707.464 579.03991 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.036 9200 2055.0474 -11705.72 573.50753 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.001138 9400 2090.7318 -11700.969 583.46608 0 0 0 0 0 0 0 0 0 0 0 0 -1 6 15.034639 9600 2007.8739 -11691.399 560.34269 0 0 0 0 0 0 0 0 0 0 0 0 -1 6 15.110716 9800 2023.1132 -11689.528 564.59556 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.091187 10000 2070.5581 -11700.049 577.83614 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.023839 10200 1957.3165 -11673.418 546.2335 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.126988 10400 2016.0029 -11688.032 562.61128 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.031927 10600 2115.3432 -11711.613 590.33443 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.08291 10800 2079.9719 -11705.359 580.46329 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.376408 11000 2069.5977 -11706.963 577.56811 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.153229 11200 2024.6736 -11688.25 565.03104 0 0 0 0 0 0 0 0 0 0 0 0 -3 6 15.329966 11400 2083.3084 -11703.509 581.39441 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.295254 11600 2046.5731 -11699.078 571.14259 0 0 0 0 0 0 0 0 0 0 0 0 -2 5 15.192238 11800 2051.0953 -11697.544 572.40462 0 0 0 0 0 0 0 0 0 0 0 0 0 5 15.167043 12000 2058.9439 -11689.013 574.59493 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.194935 12200 2044.0472 -11691.054 570.43767 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.290176 12400 2058.6269 -11700.134 574.50646 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.300365 12600 2084.8946 -11693.177 581.83707 0 0 0 0 0 0 0 0 0 0 0 0 0 6 15.442729 12800 2033.7576 -11685.496 567.56612 0 0 0 0 0 0 0 0 0 0 0 0 -3 6 15.370914 13000 2079.4966 -11705.524 580.33063 0 0 0 0 0 0 0 0 0 0 0 0 -2 6 15.390949 13200 2072.9276 -11682.89 578.4974 0 0 0 0 0 0 0 0 0 0 0 0 -1 6 15.485173 13400 295215.84 -10988.127 82386.667 44 78 33 13 32 15 3 6 5 1 1 3 -7 10 16.148407 Fix halt condition for fix-id 9 met on step 13600 with value 675 (src/fix_halt.cpp:240) 13600 103050.95 -9891.34 28758.702 506 675 304 99 272 37 36 19 21 19 20 17 159 91 18.827949 Loop time of 1017.8 on 1 procs for 13600 steps with 2158 atoms Performance: 1.154 ns/day, 20.788 hours/ns, 13.362 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 947.83 | 947.83 | 947.83 | 0.0 | 93.13 Bond | 1.0944 | 1.0944 | 1.0944 | 0.0 | 0.11 Neigh | 60.983 | 60.983 | 60.983 | 0.0 | 5.99 Comm | 0.32914 | 0.32914 | 0.32914 | 0.0 | 0.03 Output | 0.54136 | 0.54136 | 0.54136 | 0.0 | 0.05 Modify | 6.8527 | 6.8527 | 6.8527 | 0.0 | 0.67 Other | | 0.1697 | | | 0.02 Nlocal: 2158.00 ave 2158 max 2158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2276.00 ave 2276 max 2276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 805160.0 ave 805160 max 805160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 805160 Ave neighs/atom = 373.10473 Ave special neighs/atom = 6.1195551 Neighbor list builds = 1465 Dangerous builds = 1288 ##---------------BiSection method-------------------------------------- if "${grossBrokenBonds}>=3.333333 && $(abs(v_T2-v_T1)) >1" then "variable T2 equal ${stemp}" "variable stemp equal (v_T1+v_T2)/2" "print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" elif "${grossBrokenBonds}<3.333333 && ${T1}>${T2}" "print 'the system is still stable because the broken bonds =${grossBrokenBonds}'" "variable T1 equal ${stemp}" "variable stemp equal ${T1}+400" elif "${grossBrokenBonds}<3.333333 && ${T1}<${T2} && $(abs(v_T2-v_T1)) >1 && $i>1" "variable T1 equal ${stemp}" "variable stemp equal (v_T1+v_T2)/2" "print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" elif "$(abs(v_T2-v_T1)) <1" "print 'The critical Temperature is = ${stemp} <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" quit variable T2 equal ${stemp} variable T2 equal 2050 variable stemp equal (v_T1+v_T2)/2 print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<' asigning 1850 as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< if "$i==1" then "write_data relaxed_DP_A_DNT_20.data nocoeff nofix" clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task next i jump DP_A_DNT_20.in loop variable i loop 2 2000 ##---------------INITIALIZATION------------------------------- units metal dimension 3 boundary p s s atom_style molecular ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "read_data DP_A_DNT_20.data" "variable stemp equal 1" elif "$i ==2 " "variable stemp equal 2050" "read_data relaxed_DP_A_DNT_20.data" else "read_data relaxed_DP_A_DNT_20.data" read_data relaxed_DP_A_DNT_20.data Reading data file ... orthogonal box = (-0.63084667 -16.588007 -16.589860) to (22.163454 16.588313 16.588239) 1 by 1 by 1 MPI processor grid reading atoms ... 2160 atoms reading velocities ... 2160 velocities scanning bonds ... 3 = max bonds/atom reading bonds ... 3240 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 39 = max # of 1-4 neighbors 35 = max # of special neighbors special bonds CPU = 0.014 seconds read_data CPU = 0.052 seconds ##---------------ATOM DEFINITION------------------------------ group H_in type 1 360 atoms in group H_in group G1 type 2 360 atoms in group G1 group G2 type 3 360 atoms in group G2 group G3 type 4 360 atoms in group G3 group G4 type 5 360 atoms in group G4 group H_out type 6 360 atoms in group H_out ##---------------FORCE FIELDS--------------------------------- bond_style harmonic bond_coeff * 0.0 1.0 special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 4 = max # of 1-2 neighbors 35 = max # of special neighbors special bonds CPU = 0.007 seconds pair_style airebo 3.0 pair_coeff * * CH.airebo H C C C C H Reading airebo potential file CH.airebo with DATE: 2011-10-25 ##---------------neighbor list--------------------------------- neighbor 2.0 bin neigh_modify every 1 ##---------------minimize--------------------------------- min_style sd minimize 1.0e-4 1.0e-6 100 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.1998161 -12289.905 0 -12289.57 -1440.955 25079.058 1 1.1998161 -12289.966 0 -12289.631 -1288.1738 25079.058 Loop time of 0.188422 on 1 procs for 1 steps with 2160 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12289.9048360185 -12289.9048360185 -12289.9656365984 Force two-norm initial, final = 3.0452407 1.5810231 Force max component initial, final = 0.16075571 0.078495007 Final line search alpha, max atom move = 0.62206189 0.048828753 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18742 | 0.18742 | 0.18742 | 0.0 | 99.47 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010009 | 0.0010009 | 0.0010009 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2160.00 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07280e+06 ave 1.0728e+06 max 1.0728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072800 Ave neighs/atom = 496.66667 Ave special neighs/atom = 3.0000000 Neighbor list builds = 0 Dangerous builds = 0 ##---------------SETTINGS------------------------------------- reset_timestep 0 compute pePerAtom all pe/atom compute Peall all pe velocity all create ${stemp} 12345 units box dist gaussian velocity all create 1850 12345 units box dist gaussian fix 1 all npt temp ${stemp} ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 1850 ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 1850 1850 0.1 x 0 0 20 drag 0.5 fix 2 all momentum 1 linear 1 1 1 angular rescale compute H1 H_in coord/atom cutoff 2.0 2 compute 11 G1 coord/atom cutoff 2.0 2 compute 12 G1 coord/atom cutoff 2.0 3 compute 13 G1 coord/atom cutoff 2.0 4 compute 14 G1 coord/atom cutoff 2.0 5 compute 22 G2 coord/atom cutoff 2.0 3 compute 23 G2 coord/atom cutoff 2.0 4 compute 24 G2 coord/atom cutoff 2.0 5 compute 33 G3 coord/atom cutoff 2.0 4 compute 34 G3 coord/atom cutoff 2.0 5 compute 44 G4 coord/atom cutoff 2.0 5 compute H2 H_out coord/atom cutoff 2.0 5 compute H_inBonds all reduce sum c_H1 compute H_outBonds all reduce sum c_H2 compute inBonds all reduce sum c_12 compute midBonds all reduce sum c_23 compute outBonds all reduce sum c_34 compute 11Bonds all reduce sum c_11 compute 22Bonds all reduce sum c_22 compute 33Bonds all reduce sum c_33 compute 44Bonds all reduce sum c_44 compute 14Bonds all reduce sum c_14 compute 13Bonds all reduce sum c_13 compute 24Bonds all reduce sum c_24 variable H_inBrokenBonds equal 360-c_H_inBonds variable H_outBrokenBonds equal 360-c_H_outBonds variable inBrokenBonds equal 1080-c_inBonds variable midBrokenBonds equal 360-c_midBonds variable outBrokenBonds equal 1080-c_outBonds variable 11Bonds equal c_11Bonds*0.5 variable 22Bonds equal c_22Bonds*0.5 variable 33Bonds equal c_33Bonds*0.5 variable 44Bonds equal c_44Bonds*0.5 variable totalBrokenBonds equal v_inBrokenBonds+v_midBrokenBonds+v_outBrokenBonds variable recreatedBonds equal (c_11Bonds+c_22Bonds+c_33Bonds+c_44Bonds)*0.5+c_14Bonds+c_13Bonds+c_24Bonds variable grossBrokenBonds equal v_totalBrokenBonds-v_recreatedBonds fix 9 all halt 400 v_totalBrokenBonds > 3.333333 error continue #In order to avoid errors czed from blown away atoms, deleted and leaving bonds behind. # refresh/timestep bondtype Rmax probablity(100% seed) fix 3 all bond/break 1 1 10.0 prob 1 85784 fix 4 all bond/break 1 2 10.0 prob 1 85784 fix 5 all bond/break 1 3 10.0 prob 1 85784 fix 6 all bond/break 1 4 10.0 prob 1 85784 fix 7 all bond/break 1 5 10.0 prob 1 85784 ##---------------OUTPUT-------------------------------------- variable 1 equal 0.2/(tpcpu+0.0000000001) thermo_style custom step temp pe ke v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 dump ${i} all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 3 all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 3 all custom 1000 DP_A_DNT_20_1850C id type x y z c_pePerAtom thermo 200 thermo_modify lost warn thermo_modify format 8 %4.0f thermo_modify format 9 %4.0f thermo_modify format 10 %6.0f thermo_modify format 11 %3.0f thermo_modify format 12 %3.0f thermo_modify format 13 %3.0f thermo_modify format 14 %5.0f thermo_modify format 15 %3.0f thermo_modify format 16 %3.0f thermo_modify format 17 %5.0f thermo_modify format 18 %3.0f ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "run 50000" else "run 200000" run 200000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 13 neighbor lists, perpetual/occasional/extra = 1 12 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (5) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (6) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (7) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (8) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (9) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (10) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (11) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (12) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (13) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 17.33 | 17.33 | 17.33 Mbytes Step Temp PotEng KinEng v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 0 1850 -12289.966 516.28441 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2e+09 200 1057.0406 -11969.996 294.99111 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.133754 400 1239.6531 -11909.441 345.95328 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.521141 600 1430.8582 -11855.562 399.3134 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.769239 800 1598.3733 -11804.611 446.06228 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.761063 1000 1720.8557 -11765.165 480.24377 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.813692 1200 1839.4117 -11748.925 513.32949 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.175083 1400 1893.9572 -11741.005 528.55166 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.97856 1600 1840.0747 -11729.42 513.51453 -1 0 0 0 0 1 0 0 0 0 0 0 -1 -1 14.759037 1800 1827.1244 -11727.315 509.90046 0 0 0 0 0 0 0 0 0 0 0 0 -2 0 14.580063 2000 1834.8419 -11725.239 512.05419 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 14.812356 2200 1857.0925 -11739.05 518.26372 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 14.468172 2400 1843.199 -11724.575 514.38643 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 14.56671 2600 1948.2349 -11736.49 543.69907 1 1 0 1 0 0 0 0 0 0 0 0 -1 1 14.317201 2800 1851.3814 -11745.364 516.66992 1 1 0 1 0 0 0 0 0 0 0 0 0 1 14.560915 3000 1861.4143 -11760.873 519.46983 1 1 0 1 0 0 0 0 0 0 0 0 0 1 14.236253 3200 1803.3417 -11748.928 503.26335 1 1 0 1 0 0 0 0 0 0 0 0 -1 0 14.379365 3400 1869.2912 -11758.838 521.66804 1 1 0 1 0 0 0 0 0 0 0 0 -1 1 14.433048 3600 1850.4806 -11753.904 516.41853 1 1 0 1 0 0 0 0 0 0 0 0 0 1 14.302162 3800 1865.2821 -11762.582 520.54922 1 1 0 1 0 0 0 0 0 0 0 0 0 1 14.541197 4000 1854.8642 -11749.502 517.64187 1 1 0 1 0 0 0 0 0 0 0 0 0 1 14.348531 4200 1853.5505 -11756.328 517.27526 1 1 0 1 0 0 0 0 0 0 0 0 0 1 14.593155 Fix halt condition for fix-id 9 met on step 4400 with value 21 (src/fix_halt.cpp:240) 4400 5985.4241 -11719.451 1670.3682 10 21 3 4 14 1 0 2 2 3 1 2 -2 5 14.495801 Loop time of 311.546 on 1 procs for 4400 steps with 2160 atoms Performance: 1.220 ns/day, 19.668 hours/ns, 14.123 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 | 295.86 | 295.86 | 295.86 | 0.0 | 94.97 Bond | 0.35928 | 0.35928 | 0.35928 | 0.0 | 0.12 Neigh | 12.845 | 12.845 | 12.845 | 0.0 | 4.12 Comm | 0.077063 | 0.077063 | 0.077063 | 0.0 | 0.02 Output | 0.16762 | 0.16762 | 0.16762 | 0.0 | 0.05 Modify | 2.1841 | 2.1841 | 2.1841 | 0.0 | 0.70 Other | | 0.05255 | | | 0.02 Nlocal: 2160.00 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228.00 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.05090e+06 ave 1.0509e+06 max 1.0509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1050896 Ave neighs/atom = 486.52593 Ave special neighs/atom = 3.0449074 Neighbor list builds = 386 Dangerous builds = 374 ##---------------BiSection method-------------------------------------- if "${grossBrokenBonds}>=3.333333 && $(abs(v_T2-v_T1)) >1" then "variable T2 equal ${stemp}" "variable stemp equal (v_T1+v_T2)/2" "print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" elif "${grossBrokenBonds}<3.333333 && ${T1}>${T2}" "print 'the system is still stable because the broken bonds =${grossBrokenBonds}'" "variable T1 equal ${stemp}" "variable stemp equal ${T1}+400" elif "${grossBrokenBonds}<3.333333 && ${T1}<${T2} && $(abs(v_T2-v_T1)) >1 && $i>1" "variable T1 equal ${stemp}" "variable stemp equal (v_T1+v_T2)/2" "print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" elif "$(abs(v_T2-v_T1)) <1" "print 'The critical Temperature is = ${stemp} <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" quit variable T2 equal ${stemp} variable T2 equal 1850 variable stemp equal (v_T1+v_T2)/2 print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<' asigning 1750 as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< if "$i==1" then "write_data relaxed_DP_A_DNT_20.data nocoeff nofix" clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task next i jump DP_A_DNT_20.in loop variable i loop 2 2000 ##---------------INITIALIZATION------------------------------- units metal dimension 3 boundary p s s atom_style molecular ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "read_data DP_A_DNT_20.data" "variable stemp equal 1" elif "$i ==2 " "variable stemp equal 2050" "read_data relaxed_DP_A_DNT_20.data" else "read_data relaxed_DP_A_DNT_20.data" read_data relaxed_DP_A_DNT_20.data Reading data file ... orthogonal box = (-0.63084667 -16.588007 -16.589860) to (22.163454 16.588313 16.588239) 1 by 1 by 1 MPI processor grid reading atoms ... 2160 atoms reading velocities ... 2160 velocities scanning bonds ... 3 = max bonds/atom reading bonds ... 3240 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 39 = max # of 1-4 neighbors 35 = max # of special neighbors special bonds CPU = 0.003 seconds read_data CPU = 0.033 seconds ##---------------ATOM DEFINITION------------------------------ group H_in type 1 360 atoms in group H_in group G1 type 2 360 atoms in group G1 group G2 type 3 360 atoms in group G2 group G3 type 4 360 atoms in group G3 group G4 type 5 360 atoms in group G4 group H_out type 6 360 atoms in group H_out ##---------------FORCE FIELDS--------------------------------- bond_style harmonic bond_coeff * 0.0 1.0 special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 4 = max # of 1-2 neighbors 35 = max # of special neighbors special bonds CPU = 0.000 seconds pair_style airebo 3.0 pair_coeff * * CH.airebo H C C C C H Reading airebo potential file CH.airebo with DATE: 2011-10-25 ##---------------neighbor list--------------------------------- neighbor 2.0 bin neigh_modify every 1 ##---------------minimize--------------------------------- min_style sd minimize 1.0e-4 1.0e-6 100 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.1998161 -12289.905 0 -12289.57 -1440.955 25079.058 1 1.1998161 -12289.966 0 -12289.631 -1288.1738 25079.058 Loop time of 0.186643 on 1 procs for 1 steps with 2160 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12289.9048360185 -12289.9048360185 -12289.9656365984 Force two-norm initial, final = 3.0452407 1.5810231 Force max component initial, final = 0.16075571 0.078495007 Final line search alpha, max atom move = 0.62206189 0.048828753 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18414 | 0.18414 | 0.18414 | 0.0 | 98.66 Bond | 0.0010011 | 0.0010011 | 0.0010011 | 0.0 | 0.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001505 | | | 0.81 Nlocal: 2160.00 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07280e+06 ave 1.0728e+06 max 1.0728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072800 Ave neighs/atom = 496.66667 Ave special neighs/atom = 3.0000000 Neighbor list builds = 0 Dangerous builds = 0 ##---------------SETTINGS------------------------------------- reset_timestep 0 compute pePerAtom all pe/atom compute Peall all pe velocity all create ${stemp} 12345 units box dist gaussian velocity all create 1750 12345 units box dist gaussian fix 1 all npt temp ${stemp} ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 1750 ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 1750 1750 0.1 x 0 0 20 drag 0.5 fix 2 all momentum 1 linear 1 1 1 angular rescale compute H1 H_in coord/atom cutoff 2.0 2 compute 11 G1 coord/atom cutoff 2.0 2 compute 12 G1 coord/atom cutoff 2.0 3 compute 13 G1 coord/atom cutoff 2.0 4 compute 14 G1 coord/atom cutoff 2.0 5 compute 22 G2 coord/atom cutoff 2.0 3 compute 23 G2 coord/atom cutoff 2.0 4 compute 24 G2 coord/atom cutoff 2.0 5 compute 33 G3 coord/atom cutoff 2.0 4 compute 34 G3 coord/atom cutoff 2.0 5 compute 44 G4 coord/atom cutoff 2.0 5 compute H2 H_out coord/atom cutoff 2.0 5 compute H_inBonds all reduce sum c_H1 compute H_outBonds all reduce sum c_H2 compute inBonds all reduce sum c_12 compute midBonds all reduce sum c_23 compute outBonds all reduce sum c_34 compute 11Bonds all reduce sum c_11 compute 22Bonds all reduce sum c_22 compute 33Bonds all reduce sum c_33 compute 44Bonds all reduce sum c_44 compute 14Bonds all reduce sum c_14 compute 13Bonds all reduce sum c_13 compute 24Bonds all reduce sum c_24 variable H_inBrokenBonds equal 360-c_H_inBonds variable H_outBrokenBonds equal 360-c_H_outBonds variable inBrokenBonds equal 1080-c_inBonds variable midBrokenBonds equal 360-c_midBonds variable outBrokenBonds equal 1080-c_outBonds variable 11Bonds equal c_11Bonds*0.5 variable 22Bonds equal c_22Bonds*0.5 variable 33Bonds equal c_33Bonds*0.5 variable 44Bonds equal c_44Bonds*0.5 variable totalBrokenBonds equal v_inBrokenBonds+v_midBrokenBonds+v_outBrokenBonds variable recreatedBonds equal (c_11Bonds+c_22Bonds+c_33Bonds+c_44Bonds)*0.5+c_14Bonds+c_13Bonds+c_24Bonds variable grossBrokenBonds equal v_totalBrokenBonds-v_recreatedBonds fix 9 all halt 400 v_totalBrokenBonds > 3.333333 error continue #In order to avoid errors czed from blown away atoms, deleted and leaving bonds behind. # refresh/timestep bondtype Rmax probablity(100% seed) fix 3 all bond/break 1 1 10.0 prob 1 85784 fix 4 all bond/break 1 2 10.0 prob 1 85784 fix 5 all bond/break 1 3 10.0 prob 1 85784 fix 6 all bond/break 1 4 10.0 prob 1 85784 fix 7 all bond/break 1 5 10.0 prob 1 85784 ##---------------OUTPUT-------------------------------------- variable 1 equal 0.2/(tpcpu+0.0000000001) thermo_style custom step temp pe ke v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 dump ${i} all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 4 all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 4 all custom 1000 DP_A_DNT_20_1750C id type x y z c_pePerAtom thermo 200 thermo_modify lost warn thermo_modify format 8 %4.0f thermo_modify format 9 %4.0f thermo_modify format 10 %6.0f thermo_modify format 11 %3.0f thermo_modify format 12 %3.0f thermo_modify format 13 %3.0f thermo_modify format 14 %5.0f thermo_modify format 15 %3.0f thermo_modify format 16 %3.0f thermo_modify format 17 %5.0f thermo_modify format 18 %3.0f ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "run 50000" else "run 200000" run 200000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 13 neighbor lists, perpetual/occasional/extra = 1 12 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (5) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (6) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (7) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (8) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (9) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (10) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (11) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (12) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (13) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 17.33 | 17.33 | 17.33 Mbytes Step Temp PotEng KinEng v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 0 1750 -12289.966 488.37714 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2e+09 200 1000.3058 -11987.922 279.15799 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.091102 400 1197.2966 -11937.18 334.13275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.43891 600 1346.1161 -11878.638 375.6642 0 0 0 0 0 0 0 0 0 0 0 0 0 0 12.879837 800 1501.3394 -11831.977 418.98277 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.717904 1000 1618.2552 -11795.638 451.61076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.859898 1200 1657.9009 -11759.791 462.6748 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.025202 1400 1781.8403 -11769.804 497.26289 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.167386 1600 1706.7893 -11745.245 476.31822 0 0 0 0 0 0 0 0 0 0 0 0 -2 0 14.068716 1800 1744.784 -11762.456 486.9215 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.187308 2000 1734.0827 -11760.613 483.93507 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 14.416542 2200 1747.8983 -11756.125 487.79063 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.332788 2400 1769.3898 -11766.215 493.78832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.297725 2600 1749.7202 -11764.258 488.29905 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.59858 2800 1773.2748 -11760.232 494.8725 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 15.749271 3000 1752.3562 -11760.888 489.03471 0 0 0 0 0 0 0 0 0 0 0 0 -2 0 15.51266 3200 1740.428 -11762.591 485.70586 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 15.247981 3400 2309.1457 -11722.048 644.41943 7 8 0 2 6 0 0 1 0 0 0 0 -1 6 15.511927 Fix halt condition for fix-id 9 met on step 3600 with value 7 (src/fix_halt.cpp:240) 3600 1980.1819 -11787.092 552.61462 7 7 0 2 5 0 0 0 0 0 0 0 0 6 15.021814 Loop time of 256.126 on 1 procs for 3600 steps with 2159 atoms Performance: 1.214 ns/day, 19.763 hours/ns, 14.056 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 | 242.78 | 242.78 | 242.78 | 0.0 | 94.79 Bond | 0.31383 | 0.31383 | 0.31383 | 0.0 | 0.12 Neigh | 10.95 | 10.95 | 10.95 | 0.0 | 4.28 Comm | 0.067552 | 0.067552 | 0.067552 | 0.0 | 0.03 Output | 0.14209 | 0.14209 | 0.14209 | 0.0 | 0.06 Modify | 1.8284 | 1.8284 | 1.8284 | 0.0 | 0.71 Other | | 0.04504 | | | 0.02 Nlocal: 2159.00 ave 2159 max 2159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2242.00 ave 2242 max 2242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04346e+06 ave 1.04346e+06 max 1.04346e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1043460 Ave neighs/atom = 483.30709 Ave special neighs/atom = 3.0893932 Neighbor list builds = 315 Dangerous builds = 288 ##---------------BiSection method-------------------------------------- if "${grossBrokenBonds}>=3.333333 && $(abs(v_T2-v_T1)) >1" then "variable T2 equal ${stemp}" "variable stemp equal (v_T1+v_T2)/2" "print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" elif "${grossBrokenBonds}<3.333333 && ${T1}>${T2}" "print 'the system is still stable because the broken bonds =${grossBrokenBonds}'" "variable T1 equal ${stemp}" "variable stemp equal ${T1}+400" elif "${grossBrokenBonds}<3.333333 && ${T1}<${T2} && $(abs(v_T2-v_T1)) >1 && $i>1" "variable T1 equal ${stemp}" "variable stemp equal (v_T1+v_T2)/2" "print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" elif "$(abs(v_T2-v_T1)) <1" "print 'The critical Temperature is = ${stemp} <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<'" quit variable T2 equal ${stemp} variable T2 equal 1750 variable stemp equal (v_T1+v_T2)/2 print 'asigning ${stemp} as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<' asigning 1700 as the new Temperature <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< if "$i==1" then "write_data relaxed_DP_A_DNT_20.data nocoeff nofix" clear OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task next i jump DP_A_DNT_20.in loop variable i loop 2 2000 ##---------------INITIALIZATION------------------------------- units metal dimension 3 boundary p s s atom_style molecular ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "read_data DP_A_DNT_20.data" "variable stemp equal 1" elif "$i ==2 " "variable stemp equal 2050" "read_data relaxed_DP_A_DNT_20.data" else "read_data relaxed_DP_A_DNT_20.data" read_data relaxed_DP_A_DNT_20.data Reading data file ... orthogonal box = (-0.63084667 -16.588007 -16.589860) to (22.163454 16.588313 16.588239) 1 by 1 by 1 MPI processor grid reading atoms ... 2160 atoms reading velocities ... 2160 velocities scanning bonds ... 3 = max bonds/atom reading bonds ... 3240 bonds Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 4 = max # of 1-2 neighbors 12 = max # of 1-3 neighbors 39 = max # of 1-4 neighbors 35 = max # of special neighbors special bonds CPU = 0.005 seconds read_data CPU = 0.035 seconds ##---------------ATOM DEFINITION------------------------------ group H_in type 1 360 atoms in group H_in group G1 type 2 360 atoms in group G1 group G2 type 3 360 atoms in group G2 group G3 type 4 360 atoms in group G3 group G4 type 5 360 atoms in group G4 group H_out type 6 360 atoms in group H_out ##---------------FORCE FIELDS--------------------------------- bond_style harmonic bond_coeff * 0.0 1.0 special_bonds lj/coul 1.0 1.0 1.0 Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 1 1 1 special bond factors coul: 1 1 1 4 = max # of 1-2 neighbors 35 = max # of special neighbors special bonds CPU = 0.001 seconds pair_style airebo 3.0 pair_coeff * * CH.airebo H C C C C H Reading airebo potential file CH.airebo with DATE: 2011-10-25 ##---------------neighbor list--------------------------------- neighbor 2.0 bin neigh_modify every 1 ##---------------minimize--------------------------------- min_style sd minimize 1.0e-4 1.0e-6 100 1000 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 14.78 | 14.78 | 14.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 0 1.1998161 -12289.905 0 -12289.57 -1440.955 25079.058 1 1.1998161 -12289.966 0 -12289.631 -1288.1738 25079.058 Loop time of 0.245373 on 1 procs for 1 steps with 2160 atoms 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12289.9048360185 -12289.9048360185 -12289.9656365984 Force two-norm initial, final = 3.0452407 1.5810231 Force max component initial, final = 0.16075571 0.078495007 Final line search alpha, max atom move = 0.62206189 0.048828753 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24537 | 0.24537 | 0.24537 | 0.0 |100.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0 | | | 0.00 Nlocal: 2160.00 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2400.00 ave 2400 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07280e+06 ave 1.0728e+06 max 1.0728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1072800 Ave neighs/atom = 496.66667 Ave special neighs/atom = 3.0000000 Neighbor list builds = 0 Dangerous builds = 0 ##---------------SETTINGS------------------------------------- reset_timestep 0 compute pePerAtom all pe/atom compute Peall all pe velocity all create ${stemp} 12345 units box dist gaussian velocity all create 1700 12345 units box dist gaussian fix 1 all npt temp ${stemp} ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 1700 ${stemp} 0.1 x 0 0 20 drag 0.5 fix 1 all npt temp 1700 1700 0.1 x 0 0 20 drag 0.5 fix 2 all momentum 1 linear 1 1 1 angular rescale compute H1 H_in coord/atom cutoff 2.0 2 compute 11 G1 coord/atom cutoff 2.0 2 compute 12 G1 coord/atom cutoff 2.0 3 compute 13 G1 coord/atom cutoff 2.0 4 compute 14 G1 coord/atom cutoff 2.0 5 compute 22 G2 coord/atom cutoff 2.0 3 compute 23 G2 coord/atom cutoff 2.0 4 compute 24 G2 coord/atom cutoff 2.0 5 compute 33 G3 coord/atom cutoff 2.0 4 compute 34 G3 coord/atom cutoff 2.0 5 compute 44 G4 coord/atom cutoff 2.0 5 compute H2 H_out coord/atom cutoff 2.0 5 compute H_inBonds all reduce sum c_H1 compute H_outBonds all reduce sum c_H2 compute inBonds all reduce sum c_12 compute midBonds all reduce sum c_23 compute outBonds all reduce sum c_34 compute 11Bonds all reduce sum c_11 compute 22Bonds all reduce sum c_22 compute 33Bonds all reduce sum c_33 compute 44Bonds all reduce sum c_44 compute 14Bonds all reduce sum c_14 compute 13Bonds all reduce sum c_13 compute 24Bonds all reduce sum c_24 variable H_inBrokenBonds equal 360-c_H_inBonds variable H_outBrokenBonds equal 360-c_H_outBonds variable inBrokenBonds equal 1080-c_inBonds variable midBrokenBonds equal 360-c_midBonds variable outBrokenBonds equal 1080-c_outBonds variable 11Bonds equal c_11Bonds*0.5 variable 22Bonds equal c_22Bonds*0.5 variable 33Bonds equal c_33Bonds*0.5 variable 44Bonds equal c_44Bonds*0.5 variable totalBrokenBonds equal v_inBrokenBonds+v_midBrokenBonds+v_outBrokenBonds variable recreatedBonds equal (c_11Bonds+c_22Bonds+c_33Bonds+c_44Bonds)*0.5+c_14Bonds+c_13Bonds+c_24Bonds variable grossBrokenBonds equal v_totalBrokenBonds-v_recreatedBonds fix 9 all halt 400 v_totalBrokenBonds > 3.333333 error continue #In order to avoid errors czed from blown away atoms, deleted and leaving bonds behind. # refresh/timestep bondtype Rmax probablity(100% seed) fix 3 all bond/break 1 1 10.0 prob 1 85784 fix 4 all bond/break 1 2 10.0 prob 1 85784 fix 5 all bond/break 1 3 10.0 prob 1 85784 fix 6 all bond/break 1 4 10.0 prob 1 85784 fix 7 all bond/break 1 5 10.0 prob 1 85784 ##---------------OUTPUT-------------------------------------- variable 1 equal 0.2/(tpcpu+0.0000000001) thermo_style custom step temp pe ke v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 dump ${i} all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 5 all custom 1000 DP_A_DNT_20_${stemp}C id type x y z c_pePerAtom dump 5 all custom 1000 DP_A_DNT_20_1700C id type x y z c_pePerAtom thermo 200 thermo_modify lost warn thermo_modify format 8 %4.0f thermo_modify format 9 %4.0f thermo_modify format 10 %6.0f thermo_modify format 11 %3.0f thermo_modify format 12 %3.0f thermo_modify format 13 %3.0f thermo_modify format 14 %5.0f thermo_modify format 15 %3.0f thermo_modify format 16 %3.0f thermo_modify format 17 %5.0f thermo_modify format 18 %3.0f ##---------------RELAXATION-------------------------------------- if "$i ==1 " then "run 50000" else "run 200000" run 200000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 12.2 ghost atom cutoff = 12.2 binsize = 6.1, bins = 4 6 6 13 neighbor lists, perpetual/occasional/extra = 1 12 0 (1) pair airebo, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard (2) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (3) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (5) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (6) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (7) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (8) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (9) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (10) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (11) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (12) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (13) compute coord/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none WARNING: Inconsistent image flags (src/domain.cpp:812) Per MPI rank memory allocation (min/avg/max) = 17.33 | 17.33 | 17.33 Mbytes Step Temp PotEng KinEng v_grossBrokenBonds v_totalBrokenBonds v_inBrokenBonds v_midBrokenBonds v_outBrokenBonds v_11Bonds v_22Bonds v_33Bonds v_44Bonds c_14Bonds c_13Bonds c_24Bonds v_H_inBrokenBonds v_H_outBrokenBonds v_1 0 1700 -12289.966 474.42351 0 0 0 0 0 0 0 0 0 0 0 0 0 0 2e+09 200 954.06237 -11990.775 266.25272 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.121489 400 1151.4547 -11944.077 321.33952 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.186334 600 1313.8569 -11890.683 366.66152 0 0 0 0 0 0 0 0 0 0 0 0 0 0 13.26295 800 1502.8209 -11857.43 419.39621 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 15.023845 1000 1552.528 -11802.238 433.26811 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.135074 1200 1669.0775 -11788.995 465.79387 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.22288 1400 1711.0705 -11778.454 477.51299 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.879693 1600 1733.8435 -11782.799 483.8683 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.998759 1800 1687.7214 -11770.991 470.99688 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 15.557088 2000 1745.749 -11793.976 487.19081 0 0 0 0 0 0 0 0 0 0 0 0 0 -1 15.487474 2200 1669.4013 -11766.245 465.88425 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.433618 2400 1713.9448 -11773.81 478.31513 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.378813 2600 1647.3334 -11765.456 459.7257 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.244938 2800 1705.8354 -11777.085 476.05202 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.412338 3000 1670.961 -11761.682 466.31951 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 15.194402 3200 1702.0684 -11777.306 475.00076 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.187272 3400 1720.5565 -11778.564 480.16026 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.151361 3600 1730.7887 -11775.428 483.01579 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.272279 3800 1735.0073 -11774.132 484.1931 0 0 0 0 0 0 0 0 0 0 0 0 -2 1 15.65863 4000 1696.9117 -11781.791 473.56166 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.447625 4200 1695.6114 -11774.442 473.19877 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.606446 4400 1689.229 -11769.857 471.41762 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 15.450494 4600 1733.1421 -11791.887 483.67256 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.265335 4800 1711.203 -11779.35 477.54997 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.126751 5000 1732.867 -11779.69 483.5958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 15.121453 5200 1712.9244 -11785.763 478.03035 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 15.097648 5400 1701.26 -11772.881 474.77514 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.918439 5600 1739.7725 -11786.41 485.52293 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.754479 5800 1704.9042 -11779.792 475.79215 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.291817 6000 1725.1812 -11782.38 481.45088 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.658335 6200 1704.0656 -11777.267 475.55812 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.974234 6400 1697.307 -11779.047 473.67198 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.205569 6600 1700.8679 -11777.386 474.66572 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.81467 6800 1712.1877 -11778.153 477.82478 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.840699 7000 1687.523 -11782.651 470.94152 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.764079 7200 1696.8027 -11776.698 473.53122 0 0 0 0 0 0 0 0 0 0 0 0 -2 1 14.959582 7400 1724.6487 -11780.364 481.30229 0 0 0 0 0 0 0 0 0 0 0 0 -2 1 14.746043 7600 1708.0039 -11787.719 476.65717 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.791997 7800 1699.7602 -11784.064 474.35658 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.826242 8000 1714.5377 -11782.13 478.48058 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.79807 8200 1682.679 -11775.233 469.58969 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.095766 8400 1717.1553 -11787.743 479.21109 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.818244 8600 1696.5013 -11783.621 473.44711 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.757844 8800 1692.5613 -11775.14 472.34758 0 0 0 0 0 0 0 0 0 0 0 0 -2 1 14.755876 9000 1675.3155 -11775.904 467.53474 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.748591 9200 1718.6627 -11786.378 479.63175 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.798523 9400 1731.3472 -11782.003 483.17164 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.482703 9600 1690.1951 -11780.108 471.68723 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.74226 9800 1657.9821 -11772.063 462.69746 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.852733 10000 1708.2424 -11781.286 476.72375 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.942527 10200 1707.6016 -11780.244 476.54492 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.835389 10400 1691.6296 -11779.804 472.08755 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.709875 10600 1699.2631 -11781.769 474.21785 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.461301 10800 1686.6296 -11772.451 470.69219 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.314915 11000 1696.1529 -11783.081 473.34989 0 0 0 0 0 0 0 0 0 0 0 0 0 0 14.348825 11200 1708.88 -11783.054 476.90167 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.425346 11400 1718.2704 -11787.234 479.52228 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.213828 11600 1687.3389 -11775.072 470.89014 0 0 0 0 0 0 0 0 0 0 0 0 -1 0 14.378486 11800 1706.1139 -11780.881 476.12974 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.460247 12000 1676.7611 -11781.786 467.93817 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.374031 12200 1722.2494 -11779.21 480.63271 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.381652 12400 1684.2844 -11769.116 470.03771 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.231953 12600 1689.2588 -11780.902 471.42594 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.372657 12800 1720.0479 -11779.812 480.01833 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.436335 13000 1705.5644 -11775.099 475.97639 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.538295 13200 1687.8616 -11779.461 471.03602 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.697213 13400 1731.2395 -11788.814 483.1416 0 0 0 0 0 0 0 0 0 0 0 0 -2 1 14.438737 13600 1745.0065 -11784.818 486.9836 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.752789 13800 1710.5261 -11778.919 477.36106 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.706616 14000 1707.1776 -11783.391 476.4266 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.43331 14200 1689.4273 -11770.371 471.47296 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 15.372606 14400 1692.193 -11773.072 472.24478 0 0 0 0 0 0 0 0 0 0 0 0 0 1 16.257195 14600 1708.4008 -11777.563 476.76795 -1 0 0 0 0 1 0 0 0 0 0 0 -3 0 16.754066 14800 1709.6853 -11780.842 477.12642 0 0 0 0 0 0 0 0 0 0 0 0 0 1 16.420566 15000 1687.042 -11775.508 470.80728 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.518677 15200 1714.6918 -11775.461 478.52359 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.947995 15400 1694.9957 -11773.493 473.02696 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.978265 15600 1710.1765 -11782.21 477.26349 0 0 0 0 0 0 0 0 0 0 0 0 0 1 15.153312 15800 1703.7858 -11776.698 475.48001 0 0 0 0 0 0 0 0 0 0 0 0 0 1 14.880557 16000 1712.8927 -11778.387 478.0215 0 0 0 0 0 0 0 0 0 0 0 0 -2 1 14.970423 16200 1879.598 -11787.833 524.54439 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.023613 16400 1773.3101 -11813.559 494.88234 0 0 0 0 0 0 0 0 0 0 0 0 -2 2 14.852794 16600 1722.234 -11825.16 480.6284 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 14.750744 16800 1653.229 -11813.758 461.371 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 14.550531 17000 1675.0497 -11817.687 467.46056 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.469696 17200 1721.4489 -11828.474 480.4093 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.473218 17400 1716.4731 -11832.078 479.02071 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 14.261668 17600 1705.8603 -11828.212 476.05896 -1 0 0 0 0 1 0 0 0 0 0 0 -1 2 14.332623 17800 1697.9528 -11821.405 473.85218 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 14.119516 18000 1698.8789 -11829.577 474.11064 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.326976 18200 1687.4208 -11821.285 470.91299 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 14.147783 18400 1729.2448 -11829.095 482.58493 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.274959 18600 1672.8645 -11819.512 466.85072 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.375965 18800 1707.8136 -11827.906 476.60407 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.141281 19000 1744.1281 -11835.71 486.73847 0 0 0 0 0 0 0 0 0 0 0 0 0 2 14.286136 19200 1720.2872 -11832.734 480.08511 0 0 0 0 0 0 0 0 0 0 0 0 -1 1 14.181469 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1666.3976 -11803.834 465.046 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.674711 27600 1697.6423 -11809.019 473.76554 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 15.591498 27800 1700.5799 -11813.532 474.58534 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.655453 28000 1682.6416 -11804.139 469.57926 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 15.765597 28200 1709.3563 -11813.541 477.03459 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 16.126079 28400 1694.8047 -11812.274 472.97364 0 0 0 0 0 0 0 0 0 0 0 0 -2 2 15.908766 28600 1686.4973 -11807.44 470.65527 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.54825 28800 1706.7926 -11813.601 476.31915 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.998674 29000 1723.7326 -11816.037 481.04664 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.943535 29200 1703.2032 -11812.092 475.31744 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.984538 29400 1712.4578 -11812.478 477.90015 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.977343 29600 1696.748 -11810.395 473.51595 0 0 0 0 0 0 0 0 0 0 0 0 0 2 15.994906 29800 1686.5822 -11803.305 470.67896 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.092036 30000 1657.1219 -11794.876 462.45741 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.154262 30200 1694.9492 -11810.273 473.01398 0 0 0 0 0 0 0 0 0 0 0 0 -2 2 16.21581 30400 1698.3709 -11807.639 473.96888 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.345326 30600 1696.1878 -11804.826 473.35963 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 16.341843 30800 1729.1207 -11815.888 482.55031 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.267589 31000 1666.5277 -11797.389 465.08231 0 0 0 0 0 0 0 0 0 0 0 0 -1 2 16.165583 31200 1723.5526 -11814.973 480.99639 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.321287 31400 1672.4119 -11800.667 466.72444 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.280435 31600 1707.7177 -11805.406 476.57732 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.290313 31800 1696.3402 -11808.39 473.40215 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.326357 32000 1705.2058 -11807.358 475.87631 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.145125 32200 1708.2136 -11803.983 476.71569 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.720326 32400 1731.8264 -11814.782 483.3054 0 0 0 0 0 0 0 0 0 0 0 0 0 2 16.072744 32600 1706.5298 -11811.674 476.24579 0 0 0 0 0 0 0 0 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24.888566 110000 1695.1883 -11761.97 473.08069 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 24.145581 110200 1681.5517 -11763.337 469.27509 0 0 0 0 0 0 0 0 0 0 0 0 0 4 24.937351 110400 1718.8622 -11767.146 479.68745 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 24.351405 110600 1703.147 -11764.265 475.30175 0 0 0 0 0 0 0 0 0 0 0 0 0 4 24.929342 110800 1656.5334 -11760.185 462.29316 0 0 0 0 0 0 0 0 0 0 0 0 0 3 24.656132 111000 1721.4101 -11767.152 480.39847 0 0 0 0 0 0 0 0 0 0 0 0 0 4 24.961214 111200 1693.7121 -11761.893 472.66874 0 0 0 0 0 0 0 0 0 0 0 0 0 4 25.092055 111400 1693.0536 -11768.243 472.48497 0 0 0 0 0 0 0 0 0 0 0 0 0 4 24.7992 111600 1689.46 -11759.929 471.48208 0 0 0 0 0 0 0 0 0 0 0 0 0 4 25.274769 111800 1698.7768 -11757.829 474.08214 0 0 0 0 0 0 0 0 0 0 0 0 0 4 25.418615 112000 1693.2132 -11766.655 472.5295 0 0 0 0 0 0 0 0 0 0 0 0 -2 4 24.707033 112200 1712.7974 -11766.398 477.9949 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 25.089119 112400 1692.5443 -11754.527 472.34283 0 0 0 0 0 0 0 0 0 0 0 0 -1 4 24.526476 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