diff --git a/examples/hyper/log.2Jun2020.hyper.global.g++.4 b/examples/hyper/log.2Jun2020.hyper.global.g++.4 new file mode 100644 index 0000000000..5140d119fc --- /dev/null +++ b/examples/hyper/log.2Jun2020.hyper.global.g++.4 @@ -0,0 +1,1251 @@ +LAMMPS (2 Jun 2020) + using 1 OpenMP thread(s) per MPI task +# 3d EAM surface for global HD + +# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 +# hop event on (100) surface is same distance +# exchange event is 2 atoms moving same distance + +variable Tequil index 500.0 +variable Vmax index 0.5 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable cutevent index 1.1 +variable steps index 100000 +variable nevent index 1000 +variable zoom index 1.8 +variable seed index 826626413 +variable tol index 1.0e-15 + +units metal +atom_style atomic +atom_modify map array +boundary p p p + +lattice fcc 3.92 +Lattice spacing in x,y,z = 3.92 3.92 3.92 +region box block 0 6 0 6 0 4 +create_box 3 box +Created orthogonal box = (0.0 0.0 0.0) to (23.52 23.52 15.68) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 576 atoms + create_atoms CPU = 0.000 seconds + +mass * 1.0 + +change_box all z final -0.1 5.0 boundary p p f + orthogonal box = (0.0 0.0 -0.392) to (23.52 23.52 19.6) +WARNING: Reset image flags for non-periodic boundary (src/domain.cpp:1909) +create_atoms 2 single 3.5 3.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds + +# define frozen substrate and mobile atoms + +group adatom type 2 +1 atoms in group adatom +region base block INF INF INF INF 0 1.8 +set region base type 3 + 288 settings made for typegroup base type 3 +288 atoms in group base +group mobile type 1 2 +289 atoms in group mobile + +# pair style + +pair_style eam/alloy +pair_coeff * * ptvoterlammps.eam Pt Pt Pt + +neighbor 0.5 bin +neigh_modify every 1 delay 5 check yes + +fix 1 mobile nve +fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 500.0 ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 500.0 500.0 1.0 ${seed} zero yes +fix 2 mobile langevin 500.0 500.0 1.0 826626413 zero yes + +timestep 0.005 + +compute tmobile mobile temp + +thermo 100 +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +# thermal equilibration + +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 6.07583 + binsize = 3.03792, bins = 8 8 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.328 | 3.328 | 3.328 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -3213.9136 0 -3213.9136 -51843.125 + 100 223.70164 -3209.0653 0 -3200.7375 -26575.84 + 200 345.18355 -3206.1371 0 -3193.2869 -42327.268 + 300 411.05681 -3203.8465 0 -3188.5442 -32455.226 + 400 446.05938 -3202.2976 0 -3185.6922 -35377.683 + 500 435.52439 -3200.2131 0 -3183.9999 -31477.028 + 600 474.70282 -3199.4049 0 -3181.7332 -34761.287 + 700 492.00191 -3201.1592 0 -3182.8435 -33036.989 + 800 440.88631 -3198.37 0 -3181.9572 -34669.762 + 900 475.14414 -3198.5845 0 -3180.8964 -31191.883 + 1000 476.87852 -3197.3442 0 -3179.5914 -33731.074 +Loop time of 0.195228 on 4 procs for 1000 steps with 577 atoms + +Performance: 2212.801 ns/day, 0.011 hours/ns, 5122.224 timesteps/s +90.5% CPU use with 4 MPI tasks x 1 OpenMP threads + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 0.14588 | 0.14716 | 0.14992 | 0.4 | 75.38 +Neigh | 0.009866 | 0.0099873 | 0.010199 | 0.1 | 5.12 +Comm | 0.022859 | 0.024568 | 0.027702 | 1.2 | 12.58 +Output | 0.00011969 | 0.0004012 | 0.0012434 | 0.0 | 0.21 +Modify | 0.0075953 | 0.010694 | 0.013921 | 2.6 | 5.48 +Other | | 0.002417 | | | 1.24 + +Nlocal: 144.25 ave 147 max 141 min +Histogram: 1 0 0 1 0 0 0 0 1 1 +Nghost: 527.5 ave 533 max 523 min +Histogram: 1 0 0 0 2 0 0 0 0 1 +Neighs: 3477.25 ave 3585 max 3399 min +Histogram: 1 0 1 0 1 0 0 0 0 1 + +Total # of neighbors = 13909 +Ave neighs/atom = 24.1057 +Neighbor list builds = 91 +Dangerous builds = 0 +reset_timestep 0 + +# pin base so will not move during quenches + +fix freeze base setforce 0.0 0.0 0.0 + +# event detection + +compute event all event/displace ${cutevent} +compute event all event/displace 1.1 + +# hyper/global + +fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil} +fix HG mobile hyper/global 3.2 ${qfactor} ${Vmax} ${Tequil} +fix HG mobile hyper/global 3.2 0.3 ${Vmax} ${Tequil} +fix HG mobile hyper/global 3.2 0.3 0.5 ${Tequil} +fix HG mobile hyper/global 3.2 0.3 0.5 500.0 + +# thermo output + +thermo_style custom step temp pe f_HG f_HG[*] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:709) + +thermo_modify lost ignore +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +thermo ${nevent} +thermo 1000 + +# dump output options + +region substrate block INF INF INF INF 1.8 3.8 +region adatoms block INF INF INF INF 3.8 INF +variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) + +dump 1 all image 1000000 global.*.jpg v_acolor type zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump 1 all image 1000000 global.*.jpg v_acolor type zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 +hyper 100000 ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 +hyper 100000 1000 HG event min ${tol} ${tol} 1000 1000 dump 1 +hyper 100000 1000 HG event min 1.0e-15 ${tol} 1000 1000 dump 1 +hyper 100000 1000 HG event min 1.0e-15 1.0e-15 1000 1000 dump 1 +WARNING: Resetting reneighboring criteria during hyper (src/REPLICA/hyper.cpp:131) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 6.07583 + binsize = 3.03792, bins = 8 8 7 + 2 neighbor lists, perpetual/occasional/extra = 1 1 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix hyper/global, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.015 | 6.015 | 6.015 Mbytes +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 0 476.87852 -3197.3442 0 0 0 0 0 0 0 0 0 0 0 0 0 + 53 476.87852 -3217.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 +Loop time of 0.016781 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 0 476.87852 -3197.3442 0.33187212 2213.7063 0.17396269 129 131 5.9965398 0 0 0 3.3552688 0 0 0 + 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 +Loop time of 0.145301 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 + 1059 487.34979 -3217.9192 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.15580737 0 0 3.9974111 6134.6092 0 0 +Loop time of 0.0201806 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 + 2000 522.93873 -3197.4748 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 +Loop time of 0.147897 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 2000 522.93873 -3197.4748 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 + 2058 522.93873 -3217.9192 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.15986395 0 0 4.0370436 10213.644 0 0 +Loop time of 0.0195917 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 2000 522.93873 -3197.4748 0.1540961 35.745266 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 + 3000 485.3853 -3198.0446 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 +Loop time of 0.147192 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 3000 485.3853 -3198.0446 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 + 3061 485.3853 -3217.9192 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.14211042 0 0 4.0370436 13331.739 0 0 +Loop time of 0.0219681 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 3000 485.3853 -3198.0446 0.081070283 6.5637429 0.27460399 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 + 4000 518.88739 -3198.6269 0 1 0.33014438 548 555 5.9965398 0.1715 0 0 4.0370436 14346.606 0 0 +Loop time of 0.146592 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 4000 518.88739 -3198.6269 0 1 0.33014438 548 555 5.9965398 0.1715 0 0 4.0370436 14346.606 0 0 + 4057 518.88739 -3217.9192 0 1 0.33014438 548 555 5.9965398 0.16909046 0 0 4.0370436 14346.606 0 0 +Loop time of 0.0203461 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 4000 518.88739 -3198.6269 0 1 0.33014438 548 555 5.9965398 0.1715 0 0 4.0370436 14346.606 0 0 + 5000 514.60377 -3197.5544 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.2044 0 0 4.0370436 15492.612 0 0 +Loop time of 0.146422 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 5000 514.60377 -3197.5544 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.2044 0 0 4.0370436 15492.612 0 0 + 5052 514.60377 -3217.9192 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.20229612 0 0 4.0370436 15492.612 0 0 +Loop time of 0.0185522 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 5000 514.60377 -3197.5544 0.049185081 3.131578 0.28486257 283 288 5.9965398 0.2044 0 0 4.0370436 15492.612 0 0 + 6000 506.58554 -3198.6556 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19533333 0 0 4.0370436 19375.801 0 0 +Loop time of 0.152313 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 6000 506.58554 -3198.6556 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19533333 0 0 4.0370436 19375.801 0 0 + 6059 506.58554 -3217.9192 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19343126 0 0 4.0370436 19375.801 0 0 +Loop time of 0.0202745 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 6000 506.58554 -3198.6556 0.030839451 2.0457268 0.29060093 543 544 5.9965398 0.19533333 0 0 4.0370436 19375.801 0 0 + 7000 501.46891 -3198.8168 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19728571 0 0 4.0370436 20874.431 0 0 +Loop time of 0.146604 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 7000 501.46891 -3198.8168 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19728571 0 0 4.0370436 20874.431 0 0 + 7061 501.46891 -3217.9192 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19558136 0 0 4.0370436 20874.431 0 0 +Loop time of 0.0208374 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 7000 501.46891 -3198.8168 0.19756174 98.024002 0.23332142 404 411 5.9965398 0.19728571 0 0 4.0370436 20874.431 0 0 + 8000 554.51151 -3197.0193 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.191125 0 0 4.0370436 23877.855 0 0 +Loop time of 0.14606 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 8000 554.51151 -3197.0193 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.191125 0 0 4.0370436 23877.855 0 0 + 8060 554.51151 -3217.9192 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.18970223 0 0 4.0370436 23877.855 0 0 +Loop time of 0.0208338 on 4 procs for 60 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 8000 554.51151 -3197.0193 0.14419359 28.405722 0.25307144 566 567 5.9965398 0.191125 0 0 4.0370436 23877.855 0 0 + 9000 463.4842 -3196.912 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19755556 0 0 4.0370436 25828.393 0 0 +Loop time of 0.146869 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 9000 463.4842 -3196.912 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19755556 0 0 4.0370436 25828.393 0 0 + 9058 463.4842 -3217.9192 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19629057 0 0 4.0370436 25828.393 0 0 +Loop time of 0.020185 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 9000 463.4842 -3196.912 0.21724312 154.77893 0.22560194 268 279 5.9965398 0.19755556 0 0 4.0370436 25828.393 0 0 + 10000 522.84322 -3198.0918 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.1939 0 0 4.0593269 33904.005 0 0 +Loop time of 0.145414 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 10000 522.84322 -3198.0918 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.1939 0 0 4.0593269 33904.005 0 0 + 10054 522.84322 -3217.9192 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.19285856 0 0 4.0593269 33904.005 0 0 +Loop time of 0.0188997 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 10000 522.84322 -3198.0918 0.14965464 32.244128 0.25112181 400 411 5.9965398 0.1939 0 0 4.0593269 33904.005 0 0 + 11000 496.84666 -3197.603 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18272727 0 0 4.0593269 42381.675 0 0 +Loop time of 0.147122 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 11000 496.84666 -3197.603 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18272727 0 0 4.0593269 42381.675 0 0 + 11052 496.84666 -3217.9192 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18186754 0 0 4.0593269 42381.675 0 0 +Loop time of 0.01815 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 11000 496.84666 -3197.603 0.099165645 9.9895191 0.26860786 566 567 5.9965398 0.18272727 0 0 4.0593269 42381.675 0 0 + 12000 505.35386 -3197.4499 0 1 0.3380327 543 544 5.9965398 0.1845 0 0 4.0593269 45849.92 0 0 +Loop time of 0.149886 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 12000 505.35386 -3197.4499 0 1 0.3380327 543 544 5.9965398 0.1845 0 0 4.0593269 45849.92 0 0 + 12062 505.35386 -3217.9192 0 1 0.3380327 543 544 5.9965398 0.18355165 0 0 4.0593269 45849.92 0 0 +Loop time of 0.021822 on 4 procs for 62 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 12000 505.35386 -3197.4499 0 1 0.3380327 543 544 5.9965398 0.1845 0 0 4.0593269 45849.92 0 0 + 13000 480.8416 -3198.2763 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18761538 0 0 4.0593269 47530.263 0 0 +Loop time of 0.149809 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 13000 480.8416 -3198.2763 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18761538 0 0 4.0593269 47530.263 0 0 + 13059 480.8416 -3217.9192 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18676775 0 0 4.0593269 47530.263 0 0 +Loop time of 0.0209084 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 13000 480.8416 -3198.2763 0.309288 1310.6367 0.1852786 400 411 5.9965398 0.18761538 0 0 4.0593269 47530.263 0 0 + 14000 500.22368 -3198.4114 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18785714 0 0 4.0593269 53252.052 0 0 +Loop time of 0.145794 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 14000 500.22368 -3198.4114 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18785714 0 0 4.0593269 53252.052 0 0 + 14055 500.22368 -3217.9192 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18712202 0 0 4.0593269 53252.052 0 0 +Loop time of 0.0188122 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 14000 500.22368 -3198.4114 0.29111143 859.54923 0.19390705 283 276 5.9965398 0.18785714 0 0 4.0593269 53252.052 0 0 + 15000 538.71132 -3198.8617 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18586667 0 0 4.0593269 57737.583 0 0 +Loop time of 0.147841 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 15000 538.71132 -3198.8617 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18586667 0 0 4.0593269 57737.583 0 0 + 15057 538.71132 -3217.9192 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18516305 0 0 4.0593269 57737.583 0 0 +Loop time of 0.0198176 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 15000 538.71132 -3198.8617 0.3801243 6783.9082 0.14689325 44 77 5.9965398 0.18586667 0 0 4.0593269 57737.583 0 0 + 16000 543.33859 -3199.9956 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.181125 0 0 4.0593269 63865.395 0 0 +Loop time of 0.146735 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 16000 543.33859 -3199.9956 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.181125 0 0 4.0593269 63865.395 0 0 + 16055 543.33859 -3217.9192 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.18050452 0 0 4.0593269 63865.395 0 0 +Loop time of 0.0192626 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 16000 543.33859 -3199.9956 0.19111474 84.401396 0.23579514 132 139 5.9965398 0.181125 0 0 4.0593269 63865.395 0 0 + 17000 490.07066 -3199.3253 0 1 0.5532913 542 548 5.9965398 0.18670588 0.00011764706 0 4.3314109 65817.26 0 0 +Loop time of 0.149352 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 17000 490.07066 -3199.3253 0 1 0.5532913 542 548 5.9965398 0.18670588 0.00011764706 0 4.3314109 65817.26 0 0 + 17062 490.07066 -3217.9192 0 1 0.5532913 542 548 5.9965398 0.18602743 0.00011721955 0 4.3314109 65817.26 0 0 +Loop time of 0.0210718 on 4 procs for 62 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 17000 490.07066 -3199.3253 0 1 0.37750286 546 577 5.9965398 0.18670588 0.00011764706 2.3326658 4.3314109 65817.26 1 2 + 18000 505.37149 -3196.5764 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.1985 0.00011111111 2.3326658 4.3314109 66073.732 1 2 +Loop time of 0.1473 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 18000 505.37149 -3196.5764 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.1985 0.00011111111 2.3326658 4.3314109 66073.732 1 2 + 18054 505.37149 -3217.9192 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.19790628 0.00011077877 2.3326658 4.3314109 66073.732 1 2 +Loop time of 0.0193232 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 18000 505.37149 -3196.5764 0.05904738 3.9370481 0.28172943 577 559 5.9965398 0.1985 0.00011111111 2.3326658 4.3314109 66073.732 1 2 + 19000 503.43264 -3199.2564 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20194737 0.00010526316 2.3326658 4.3314109 67732.221 1 2 +Loop time of 0.151556 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 19000 503.43264 -3199.2564 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20194737 0.00010526316 2.3326658 4.3314109 67732.221 1 2 + 19051 503.43264 -3217.9192 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20140675 0.00010498137 2.3326658 4.3314109 67732.221 1 2 +Loop time of 0.0205157 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 19000 503.43264 -3199.2564 0.34097427 2734.4218 0.16918815 120 131 5.9965398 0.20194737 0.00010526316 2.3326658 4.3314109 67732.221 1 2 + 20000 559.61766 -3198.5969 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.199 0.0001 2.3326658 4.3314109 69744.058 1 2 +Loop time of 0.156098 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 20000 559.61766 -3198.5969 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.199 0.0001 2.3326658 4.3314109 69744.058 1 2 + 20053 559.61766 -3217.9192 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.19847404 9.97357e-05 2.3326658 4.3314109 69744.058 1 2 +Loop time of 0.0182987 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 20000 559.61766 -3198.5969 0.16649032 47.659186 0.24501376 547 577 5.9965398 0.199 0.0001 2.3326658 4.3314109 69744.058 1 2 + 21000 503.72669 -3199.3736 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20119048 9.5238095e-05 2.3326658 4.3314109 71770.464 1 2 +Loop time of 0.154307 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 21000 503.72669 -3199.3736 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20119048 9.5238095e-05 2.3326658 4.3314109 71770.464 1 2 + 21058 503.72669 -3217.9192 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20063634 9.4975781e-05 2.3326658 4.3314109 71770.464 1 2 +Loop time of 0.0207435 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 21000 503.72669 -3199.3736 0.012368068 1.3324917 0.29626635 422 428 5.9965398 0.20119048 9.5238095e-05 2.3326658 4.3314109 71770.464 1 2 + 22000 486.98754 -3197.1447 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19681818 9.0909091e-05 2.3326658 4.3314109 75656.753 1 2 +Loop time of 0.157122 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 22000 486.98754 -3197.1447 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19681818 9.0909091e-05 2.3326658 4.3314109 75656.753 1 2 + 22058 486.98754 -3217.9192 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19630066 9.0670052e-05 2.3326658 4.3314109 75656.753 1 2 +Loop time of 0.0203064 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 22000 486.98754 -3197.1447 0.23977869 261.13202 0.21642513 279 272 5.9965398 0.19681818 9.0909091e-05 2.3326658 4.3314109 75656.753 1 2 + 23000 511.33335 -3198.5706 0 1 0.30898744 559 552 5.9965398 0.19234783 8.6956522e-05 2.3326658 4.3314109 82685.638 1 2 +Loop time of 0.174749 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 23000 511.33335 -3198.5706 0 1 0.30898744 559 552 5.9965398 0.19234783 8.6956522e-05 2.3326658 4.3314109 82685.638 1 2 + 23061 511.33335 -3217.9192 0 1 0.30898744 559 552 5.9965398 0.19183904 8.6726508e-05 2.3326658 4.3314109 82685.638 1 2 +Loop time of 0.0211805 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 23000 511.33335 -3198.5706 0 1 0.30898744 559 552 5.9965398 0.19234783 8.6956522e-05 2.3326658 4.3314109 82685.638 1 2 + 24000 439.83658 -3199.3369 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19383333 8.3333333e-05 2.3326658 4.3314109 86916.692 1 2 +Loop time of 0.153472 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 24000 439.83658 -3199.3369 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19383333 8.3333333e-05 2.3326658 4.3314109 86916.692 1 2 + 24058 439.83658 -3217.9192 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19336603 8.313243e-05 2.3326658 4.3314109 86916.692 1 2 +Loop time of 0.020292 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 24000 439.83658 -3199.3369 0.11373595 14.008983 0.26368073 559 552 5.9965398 0.19383333 8.3333333e-05 2.3326658 4.3314109 86916.692 1 2 + 25000 482.02958 -3198.1109 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20524 8e-05 2.3326658 4.3314109 87784.27 1 2 +Loop time of 0.148144 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 25000 482.02958 -3198.1109 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20524 8e-05 2.3326658 4.3314109 87784.27 1 2 + 25059 482.02958 -3217.9192 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20475677 7.9811645e-05 2.3326658 4.3314109 87784.27 1 2 +Loop time of 0.0205369 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 25000 482.02958 -3198.1109 0.063469298 4.3625623 0.28031326 542 555 5.9965398 0.20524 8e-05 2.3326658 4.3314109 87784.27 1 2 + 26000 486.52764 -3198.3906 0.116385 14.89731 0.262775 397 400 5.9965398 0.20761538 7.6923077e-05 2.3326658 4.3314109 91753.377 1 2 +Loop time of 0.14674 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 26000 486.52764 -3198.3906 0.116385 14.89731 0.262775 397 400 5.9965398 0.20761538 7.6923077e-05 2.3326658 4.3314109 91753.377 1 2 + 26053 486.52764 -3217.9192 0.116385 14.89731 0.262775 397 400 5.9965398 0.20719303 7.6766591e-05 2.3326658 4.3314109 91753.377 1 2 +Loop time of 0.0185652 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 26000 486.52764 -3198.3906 0.116385 14.89731 0.262775 397 400 5.9965398 0.20761538 7.6923077e-05 2.3326658 4.3314109 91753.377 1 2 + 27000 491.56858 -3198.0209 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20855556 7.4074074e-05 2.3326658 4.3314109 94297.122 1 2 +Loop time of 0.14728 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 27000 491.56858 -3198.0209 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20855556 7.4074074e-05 2.3326658 4.3314109 94297.122 1 2 + 27056 491.56858 -3217.9192 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20812389 7.3920757e-05 2.3326658 4.3314109 94297.122 1 2 +Loop time of 0.0191085 on 4 procs for 56 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 27000 491.56858 -3198.0209 0.10940684 12.669841 0.26515424 547 577 5.9965398 0.20855556 7.4074074e-05 2.3326658 4.3314109 94297.122 1 2 + 28000 519.4954 -3196.0664 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21421429 7.1428571e-05 2.3326658 4.3314109 94378.053 1 2 +Loop time of 0.146811 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 28000 519.4954 -3196.0664 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21421429 7.1428571e-05 2.3326658 4.3314109 94378.053 1 2 + 28060 519.4954 -3217.9192 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21375624 7.1275837e-05 2.3326658 4.3314109 94378.053 1 2 +Loop time of 0.0211228 on 4 procs for 60 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 28000 519.4954 -3196.0664 0.025007775 1.7867632 0.29240144 577 559 5.9965398 0.21421429 7.1428571e-05 2.3326658 4.3314109 94378.053 1 2 + 29000 454.14475 -3200.2181 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.22003448 6.8965517e-05 2.3326658 4.3314109 95605.534 1 2 +Loop time of 0.149433 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 29000 454.14475 -3200.2181 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.22003448 6.8965517e-05 2.3326658 4.3314109 95605.534 1 2 + 29053 454.14475 -3217.9192 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.21963308 6.8839707e-05 2.3326658 4.3314109 95605.534 1 2 +Loop time of 0.0191249 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 29000 454.14475 -3200.2181 0.36135143 4387.9126 0.15797703 265 562 5.9965398 0.22003448 6.8965517e-05 2.3326658 4.3314109 95605.534 1 2 + 30000 463.0948 -3197.3905 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21493333 6.6666667e-05 2.3326658 4.3314109 104759.4 1 2 +Loop time of 0.145204 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 30000 463.0948 -3197.3905 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21493333 6.6666667e-05 2.3326658 4.3314109 104759.4 1 2 + 30057 463.0948 -3217.9192 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21452573 6.654024e-05 2.3326658 4.3314109 104759.4 1 2 +Loop time of 0.0197849 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 30000 463.0948 -3197.3905 0.065836434 4.6089425 0.27955222 281 279 5.9965398 0.21493333 6.6666667e-05 2.3326658 4.3314109 104759.4 1 2 + 31000 470.20997 -3198.7725 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21122581 0.00022580645 2.3326658 4.3314109 107768.77 1 2 +Loop time of 0.149046 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 31000 470.20997 -3198.7725 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21122581 0.00022580645 2.3326658 4.3314109 107768.77 1 2 + 31053 470.20997 -3217.9192 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21086529 0.00022542105 2.3326658 4.3314109 107768.77 1 2 +Loop time of 0.0194628 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 31000 470.20997 -3198.7725 0.30650691 1228.7122 0.18662464 116 123 5.9965398 0.21122581 0.00022580645 2.3326658 4.3314109 107768.77 1 2 + 32000 467.3025 -3198.6724 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20815625 0.00021875 2.3326658 4.3314109 112711.61 1 2 +Loop time of 0.146647 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 32000 467.3025 -3198.6724 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20815625 0.00021875 2.3326658 4.3314109 112711.61 1 2 + 32053 467.3025 -3217.9192 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20781206 0.00021838829 2.3326658 4.3314109 112711.61 1 2 +Loop time of 0.0189477 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 32000 467.3025 -3198.6724 0.20477341 115.88383 0.23052285 560 571 5.9965398 0.20815625 0.00021875 2.3326658 4.3314109 112711.61 1 2 + 33000 492.40434 -3197.9325 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20536364 0.00021212121 2.3326658 4.3314109 118244.09 1 2 +Loop time of 0.14777 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 33000 492.40434 -3197.9325 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20536364 0.00021212121 2.3326658 4.3314109 118244.09 1 2 + 33052 492.40434 -3217.9192 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20504054 0.00021178749 2.3326658 4.3314109 118244.09 1 2 +Loop time of 0.0184236 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 33000 492.40434 -3197.9325 0.30066167 1072.8346 0.18942254 283 288 5.9965398 0.20536364 0.00021212121 2.3326658 4.3314109 118244.09 1 2 + 34000 486.83952 -3198.5172 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20773529 0.00020588235 2.3326658 4.3314109 121750.06 1 2 +Loop time of 0.147566 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 34000 486.83952 -3198.5172 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20773529 0.00020588235 2.3326658 4.3314109 121750.06 1 2 + 34053 486.83952 -3217.9192 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20741198 0.00020556192 2.3326658 4.3314109 121750.06 1 2 +Loop time of 0.0189959 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 34000 486.83952 -3198.5172 0.20144987 107.28106 0.23181679 264 275 5.9965398 0.20773529 0.00020588235 2.3326658 4.3314109 121750.06 1 2 + 35000 541.61221 -3198.9881 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20451429 0.0002 2.3326658 4.3314109 125636.89 1 2 +Loop time of 0.150541 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 35000 541.61221 -3198.9881 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20451429 0.0002 2.3326658 4.3314109 125636.89 1 2 + 35053 541.61221 -3217.9192 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20420506 0.0001996976 2.3326658 4.3314109 125636.89 1 2 +Loop time of 0.018761 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 35000 541.61221 -3198.9881 0.33208019 2224.4219 0.17385502 85 383 5.9965398 0.20451429 0.0002 2.3326658 4.3314109 125636.89 1 2 + 36000 495.57311 -3198.5397 0 1 0.35521767 279 284 5.9965398 0.20219444 0.00019444444 2.3326658 4.3314109 129998.42 1 2 +Loop time of 0.152818 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 36000 495.57311 -3198.5397 0 1 0.35521767 279 284 5.9965398 0.20219444 0.00019444444 2.3326658 4.3314109 129998.42 1 2 + 36054 495.57311 -3217.9192 0 1 0.35521767 279 284 5.9965398 0.20189161 0.00019415321 2.3326658 4.3314109 129998.42 1 2 +Loop time of 0.0188267 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 36000 495.57311 -3198.5397 0 1 0.35521767 279 284 5.9965398 0.20219444 0.00019444444 2.3326658 4.3314109 129998.42 1 2 + 37000 526.07108 -3199.8791 0 1 0.31298637 415 420 5.9965398 0.19894595 0.00018918919 2.3326658 4.3314109 138599.17 1 2 +Loop time of 0.146616 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 37000 526.07108 -3199.8791 0 1 0.31298637 415 420 5.9965398 0.19894595 0.00018918919 2.3326658 4.3314109 138599.17 1 2 + 37059 526.07108 -3217.9192 0 1 0.31298637 415 420 5.9965398 0.19862921 0.00018888799 2.3326658 4.3314109 138599.17 1 2 +Loop time of 0.020471 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 37000 526.07108 -3199.8791 0 1 0.31298637 415 420 5.9965398 0.19894595 0.00018918919 2.3326658 4.3314109 138599.17 1 2 + 38000 546.57696 -3198.709 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.196 0.00018421053 2.3326658 4.3314109 145249.68 1 2 +Loop time of 0.147942 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 38000 546.57696 -3198.709 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.196 0.00018421053 2.3326658 4.3314109 145249.68 1 2 + 38054 546.57696 -3217.9192 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.19572187 0.00018394912 2.3326658 4.3314109 145249.68 1 2 +Loop time of 0.0191819 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 38000 546.57696 -3198.709 0.29924515 1038.1377 0.19009438 570 576 5.9965398 0.196 0.00018421053 2.3326658 4.3314109 145249.68 1 2 + 39000 499.91506 -3199.9649 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19302564 0.00017948718 2.3326658 4.3314109 147736.34 1 2 +Loop time of 0.147371 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 39000 499.91506 -3199.9649 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19302564 0.00017948718 2.3326658 4.3314109 147736.34 1 2 + 39052 499.91506 -3217.9192 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19276862 0.00017924818 2.3326658 4.3314109 147736.34 1 2 +Loop time of 0.0177755 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 39000 499.91506 -3199.9649 0.19715714 97.107823 0.23347744 424 423 5.9965398 0.19302564 0.00017948718 2.3326658 4.3314109 147736.34 1 2 + 40000 474.08403 -3199.5942 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.1896 0.000175 2.3326658 4.3314109 154329.28 1 2 +Loop time of 0.145757 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 40000 474.08403 -3199.5942 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.1896 0.000175 2.3326658 4.3314109 154329.28 1 2 + 40054 474.08403 -3217.9192 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.18934439 0.00017476407 2.3326658 4.3314109 154329.28 1 2 +Loop time of 0.0190914 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 40000 474.08403 -3199.5942 0.16043015 41.405965 0.2472298 125 116 5.9965398 0.1896 0.000175 2.3326658 4.3314109 154329.28 1 2 + 41000 478.39587 -3197.4644 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18921951 0.00017073171 2.3326658 4.3314109 160000.98 1 2 +Loop time of 0.148949 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 41000 478.39587 -3197.4644 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18921951 0.00017073171 2.3326658 4.3314109 160000.98 1 2 + 41061 478.39587 -3217.9192 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18893841 0.00017047807 2.3326658 4.3314109 160000.98 1 2 +Loop time of 0.0214614 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 41000 478.39587 -3197.4644 0.19799057 99.004491 0.23315595 123 128 5.9965398 0.18921951 0.00017073171 2.3326658 4.3314109 160000.98 1 2 + 42000 514.00749 -3200.9466 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18911905 0.00016666667 2.3326658 4.3314109 161054.99 1 2 +Loop time of 0.147446 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 42000 514.00749 -3200.9466 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18911905 0.00016666667 2.3326658 4.3314109 161054.99 1 2 + 42059 514.00749 -3217.9192 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18885375 0.00016643287 2.3326658 4.3314109 161054.99 1 2 +Loop time of 0.020681 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 42000 514.00749 -3200.9466 0.23889092 255.80664 0.21679399 577 559 5.9965398 0.18911905 0.00016666667 2.3326658 4.3314109 161054.99 1 2 + 43000 539.25745 -3197.7124 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1902093 0.0001627907 2.3326658 4.3314109 165820.17 1 2 +Loop time of 0.145577 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 43000 539.25745 -3197.7124 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1902093 0.0001627907 2.3326658 4.3314109 165820.17 1 2 + 43057 539.25745 -3217.9192 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1899575 0.00016257519 2.3326658 4.3314109 165820.17 1 2 +Loop time of 0.0196458 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 43000 539.25745 -3197.7124 0.2272214 195.11394 0.22158553 559 552 5.9965398 0.1902093 0.0001627907 2.3326658 4.3314109 165820.17 1 2 + 44000 490.05902 -3198.6993 0 1 0.92846783 546 552 5.9965398 0.20618182 0.00015909091 2.3326658 5.5445865 165830.19 1 2 +Loop time of 0.149024 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 44000 490.05902 -3198.6993 0 1 0.92846783 546 552 5.9965398 0.20618182 0.00015909091 2.3326658 5.5445865 165830.19 1 2 + 44059 490.05902 -3217.9192 0 1 0.92846783 546 552 5.9965398 0.20590572 0.00015887787 2.3326658 5.5445865 165830.19 1 2 +Loop time of 0.0206496 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 44000 490.05902 -3198.6993 0.35638881 3910.5432 0.16077939 230 236 5.9965398 0.20618182 0.00015909091 2.332667 5.5445865 165830.19 2 4 + 45000 483.33637 -3198.8192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20375556 0.00015555556 2.332667 5.5445865 171051.31 2 4 +Loop time of 0.147292 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 45000 483.33637 -3198.8192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20375556 0.00015555556 2.332667 5.5445865 171051.31 2 4 + 45054 483.33637 -3217.9192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20351134 0.00015536911 2.332667 5.5445865 171051.31 2 4 +Loop time of 0.0189967 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 45000 483.33637 -3198.8192 0.028253093 1.9265413 0.29140083 111 116 5.9965398 0.20375556 0.00015555556 2.332667 5.5445865 171051.31 2 4 + 46000 477.60275 -3197.5319 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20502174 0.00015217391 2.332667 5.5445865 173658.75 2 4 +Loop time of 0.146994 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 46000 477.60275 -3197.5319 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20502174 0.00015217391 2.332667 5.5445865 173658.75 2 4 + 46054 477.60275 -3217.9192 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20478134 0.00015199548 2.332667 5.5445865 173658.75 2 4 +Loop time of 0.0192491 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 46000 477.60275 -3197.5319 0.2869403 780.23907 0.19583346 257 140 5.9965398 0.20502174 0.00015217391 2.332667 5.5445865 173658.75 2 4 + 47000 521.34153 -3198.5751 0 1 0.35188792 115 116 5.9965398 0.20693617 0.00014893617 2.332667 5.5445865 174765.77 2 4 +Loop time of 0.150082 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 47000 521.34153 -3198.5751 0 1 0.35188792 115 116 5.9965398 0.20693617 0.00014893617 2.332667 5.5445865 174765.77 2 4 + 47053 521.34153 -3217.9192 0 1 0.35188792 115 116 5.9965398 0.20670308 0.00014876841 2.332667 5.5445865 174765.77 2 4 +Loop time of 0.0192085 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 47000 521.34153 -3198.5751 0 1 0.35188792 115 116 5.9965398 0.20693617 0.00014893617 2.332667 5.5445865 174765.77 2 4 + 48000 541.31479 -3198.7131 0 1 0.33712983 563 256 5.9965398 0.20533333 0.00014583333 2.332667 5.5445865 182326.46 2 4 +Loop time of 0.147438 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 48000 541.31479 -3198.7131 0 1 0.33712983 563 256 5.9965398 0.20533333 0.00014583333 2.332667 5.5445865 182326.46 2 4 + 48060 541.31479 -3217.9192 0 1 0.33712983 563 256 5.9965398 0.20507699 0.00014565127 2.332667 5.5445865 182326.46 2 4 +Loop time of 0.0201835 on 4 procs for 60 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 48000 541.31479 -3198.7131 0 1 0.33712983 563 256 5.9965398 0.20533333 0.00014583333 2.332667 5.5445865 182326.46 2 4 + 49000 452.11261 -3198.407 0 1 0.31483556 548 563 5.9965398 0.20673469 0.00014285714 2.332667 5.5445865 185690.59 2 4 +Loop time of 0.151182 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 49000 452.11261 -3198.407 0 1 0.31483556 548 563 5.9965398 0.20673469 0.00014285714 2.332667 5.5445865 185690.59 2 4 + 49054 452.11261 -3217.9192 0 1 0.31483556 548 563 5.9965398 0.20650711 0.00014269988 2.332667 5.5445865 185690.59 2 4 +Loop time of 0.0202584 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 49000 452.11261 -3198.407 0 1 0.31483556 548 563 5.9965398 0.20673469 0.00014285714 2.332667 5.5445865 185690.59 2 4 + 50000 467.29807 -3198.3148 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20636 0.0003 2.332667 5.5445865 193139.54 2 4 +Loop time of 0.146241 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 50000 467.29807 -3198.3148 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20636 0.0003 2.332667 5.5445865 193139.54 2 4 + 50063 467.29807 -3217.9192 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20610031 0.00029962248 2.332667 5.5445865 193139.54 2 4 +Loop time of 0.0221142 on 4 procs for 63 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 50000 467.29807 -3198.3148 0.06855095 4.9086536 0.27867693 548 563 5.9965398 0.20636 0.0003 2.332667 5.5445865 193139.54 2 4 + 51000 501.62342 -3201.5498 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20668627 0.00029411765 2.332667 5.5445865 196921.52 2 4 +Loop time of 0.14753 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 51000 501.62342 -3201.5498 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20668627 0.00029411765 2.332667 5.5445865 196921.52 2 4 + 51051 501.62342 -3217.9192 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20647979 0.00029382382 2.332667 5.5445865 196921.52 2 4 +Loop time of 0.0181563 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 51000 501.62342 -3201.5498 0.40026778 10827.223 0.13398433 406 112 5.9965398 0.20668627 0.00029411765 2.332667 5.5445865 196921.52 2 4 + 52000 530.03691 -3199.0384 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.20465385 0.00028846154 2.332667 5.5445865 201405.55 2 4 +Loop time of 0.146685 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 52000 530.03691 -3199.0384 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.20465385 0.00028846154 2.332667 5.5445865 201405.55 2 4 + 52052 530.03691 -3217.9192 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.2044494 0.00028817337 2.332667 5.5445865 201405.55 2 4 +Loop time of 0.0245662 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 52000 530.03691 -3199.0384 0.33213868 2227.444 0.17382473 128 127 5.9965398 0.20465385 0.00028846154 2.332667 5.5445865 201405.55 2 4 + 53000 476.23675 -3197.8718 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20318868 0.00028301887 2.332667 5.5445865 206506.23 2 4 +Loop time of 0.168646 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 53000 476.23675 -3197.8718 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20318868 0.00028301887 2.332667 5.5445865 206506.23 2 4 + 53053 476.23675 -3217.9192 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20298569 0.00028273613 2.332667 5.5445865 206506.23 2 4 +Loop time of 0.0190916 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 53000 476.23675 -3197.8718 0.16551582 46.593376 0.24537146 285 276 5.9965398 0.20318868 0.00028301887 2.332667 5.5445865 206506.23 2 4 + 54000 494.85478 -3197.5779 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20059259 0.00027777778 2.332667 5.5445865 213644.3 2 4 +Loop time of 0.147166 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 54000 494.85478 -3197.5779 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20059259 0.00027777778 2.332667 5.5445865 213644.3 2 4 + 54053 494.85478 -3217.9192 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20039591 0.00027750541 2.332667 5.5445865 213644.3 2 4 +Loop time of 0.0190244 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 54000 494.85478 -3197.5779 0.022382673 1.6811527 0.29320832 268 279 5.9965398 0.20059259 0.00027777778 2.332667 5.5445865 213644.3 2 4 + 55000 502.92342 -3199.4636 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.19972727 0.00027272727 2.332667 5.5445865 215172.4 2 4 +Loop time of 0.145777 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 55000 502.92342 -3199.4636 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.19972727 0.00027272727 2.332667 5.5445865 215172.4 2 4 + 55061 502.92342 -3217.9192 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.199506 0.00027242513 2.332667 5.5445865 215172.4 2 4 +Loop time of 0.021274 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 55000 502.92342 -3199.4636 0.3276566 2007.3793 0.1761301 400 411 5.9965398 0.19972727 0.00027272727 2.332667 5.5445865 215172.4 2 4 + 56000 521.1487 -3198.5105 0 1 0.31151142 428 547 5.9965398 0.19716071 0.00026785714 2.332667 5.5445865 220366.14 2 4 +Loop time of 0.149004 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 56000 521.1487 -3198.5105 0 1 0.31151142 428 547 5.9965398 0.19716071 0.00026785714 2.332667 5.5445865 220366.14 2 4 + 56055 521.1487 -3217.9192 0 1 0.31151142 428 547 5.9965398 0.19696726 0.00026759433 2.332667 5.5445865 220366.14 2 4 +Loop time of 0.019273 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 56000 521.1487 -3198.5105 0 1 0.31151142 428 547 5.9965398 0.19716071 0.00026785714 2.332667 5.5445865 220366.14 2 4 + 57000 481.95031 -3199.5907 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19584211 0.00026315789 2.332667 5.5445865 229464.45 2 4 +Loop time of 0.146342 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 57000 481.95031 -3199.5907 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19584211 0.00026315789 2.332667 5.5445865 229464.45 2 4 + 57056 481.95031 -3217.9192 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19564989 0.00026289961 2.332667 5.5445865 229464.45 2 4 +Loop time of 0.0195522 on 4 procs for 56 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 57000 481.95031 -3199.5907 0.41736767 16101.867 0.12195827 412 411 5.9965398 0.19584211 0.00026315789 2.332667 5.5445865 229464.45 2 4 + 58000 525.04435 -3200.0547 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19605172 0.00025862069 2.332667 5.5445865 234898.73 2 4 +Loop time of 0.149326 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 58000 525.04435 -3200.0547 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19605172 0.00025862069 2.332667 5.5445865 234898.73 2 4 + 58058 525.04435 -3217.9192 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19585587 0.00025836233 2.332667 5.5445865 234898.73 2 4 +Loop time of 0.0206398 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 58000 525.04435 -3200.0547 0.0014425542 1.034047 0.29956692 551 256 5.9965398 0.19605172 0.00025862069 2.332667 5.5445865 234898.73 2 4 + 59000 481.80944 -3197.6876 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19559322 0.00025423729 2.332667 5.5445865 238986.94 2 4 +Loop time of 0.14619 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 59000 481.80944 -3197.6876 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19559322 0.00025423729 2.332667 5.5445865 238986.94 2 4 + 59052 481.80944 -3217.9192 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19542098 0.00025401341 2.332667 5.5445865 238986.94 2 4 +Loop time of 0.0187398 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 59000 481.80944 -3197.6876 0.037642135 2.3956071 0.28848642 132 143 5.9965398 0.19559322 0.00025423729 2.332667 5.5445865 238986.94 2 4 + 60000 486.86094 -3197.1192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19436667 0.00025 2.332667 5.5445865 242682.27 2 4 +Loop time of 0.148527 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 60000 486.86094 -3197.1192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19436667 0.00025 2.332667 5.5445865 242682.27 2 4 + 60053 486.86094 -3217.9192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19419513 0.00024977936 2.332667 5.5445865 242682.27 2 4 +Loop time of 0.0185421 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 60000 486.86094 -3197.1192 0.16900791 50.526918 0.24408723 283 284 5.9965398 0.19436667 0.00025 2.332667 5.5445865 242682.27 2 4 + 61000 506.68298 -3198.7212 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19522951 0.00024590164 2.332667 5.5445865 245274.71 2 4 +Loop time of 0.146228 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 61000 506.68298 -3198.7212 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19522951 0.00024590164 2.332667 5.5445865 245274.71 2 4 + 61053 506.68298 -3217.9192 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19506003 0.00024568817 2.332667 5.5445865 245274.71 2 4 +Loop time of 0.0195987 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 61000 506.68298 -3198.7212 0.086903353 7.5152988 0.27268553 432 547 5.9965398 0.19522951 0.00024590164 2.332667 5.5445865 245274.71 2 4 + 62000 505.72288 -3199.108 0 1 0.31500636 551 548 5.9965398 0.1965 0.00024193548 2.332667 5.5445865 246486.72 2 4 +Loop time of 0.148492 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 62000 505.72288 -3199.108 0 1 0.31500636 551 548 5.9965398 0.1965 0.00024193548 2.332667 5.5445865 246486.72 2 4 + 62055 505.72288 -3217.9192 0 1 0.31500636 551 548 5.9965398 0.19632584 0.00024172105 2.332667 5.5445865 246486.72 2 4 +Loop time of 0.020478 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 62000 505.72288 -3199.108 0 1 0.31500636 551 548 5.9965398 0.1965 0.00024193548 2.332667 5.5445865 246486.72 2 4 + 63000 512.7617 -3199.9408 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.198 0.00023809524 2.332667 5.5445865 246977.1 2 4 +Loop time of 0.146232 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 63000 512.7617 -3199.9408 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.198 0.00023809524 2.332667 5.5445865 246977.1 2 4 + 63061 512.7617 -3217.9192 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.19780847 0.00023786492 2.332667 5.5445865 246977.1 2 4 +Loop time of 0.0210125 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 63000 512.7617 -3199.9408 0.11525868 14.512929 0.26316048 551 548 5.9965398 0.198 0.00023809524 2.332667 5.5445865 246977.1 2 4 + 64000 486.25689 -3198.5189 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.1988125 0.001109375 2.332667 5.5445865 249201.34 2 4 +Loop time of 0.155832 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 64000 486.25689 -3198.5189 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.1988125 0.001109375 2.332667 5.5445865 249201.34 2 4 + 64053 486.25689 -3217.9192 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.19864799 0.0011084571 2.332667 5.5445865 249201.34 2 4 +Loop time of 0.0204544 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 64000 486.25689 -3198.5189 0.35129177 3474.2507 0.16360771 544 555 5.9965398 0.1988125 0.001109375 2.332667 5.5445865 249201.34 2 4 + 65000 548.53783 -3200.1855 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19770769 0.0010923077 2.332667 5.5445865 254327.62 2 4 +Loop time of 0.14987 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 65000 548.53783 -3200.1855 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19770769 0.0010923077 2.332667 5.5445865 254327.62 2 4 + 65061 548.53783 -3217.9192 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19752233 0.0010912836 2.332667 5.5445865 254327.62 2 4 +Loop time of 0.0217812 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 65000 548.53783 -3200.1855 0.047969556 3.0444672 0.28524635 551 548 5.9965398 0.19770769 0.0010923077 2.332667 5.5445865 254327.62 2 4 + 66000 530.28774 -3198.7237 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20060606 0.0010757576 2.332667 5.5445865 255407.47 2 4 +Loop time of 0.147202 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 66000 530.28774 -3198.7237 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20060606 0.0010757576 2.332667 5.5445865 255407.47 2 4 + 66058 530.28774 -3217.9192 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20042993 0.001074813 2.332667 5.5445865 255407.47 2 4 +Loop time of 0.0205493 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 66000 530.28774 -3198.7237 0.35744103 4007.2176 0.16018931 402 403 5.9965398 0.20060606 0.0010757576 2.332667 5.5445865 255407.47 2 4 + 67000 514.44507 -3197.2465 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19949254 0.0010597015 2.332667 5.5445865 258118.06 2 4 +Loop time of 0.146892 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 67000 514.44507 -3197.2465 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19949254 0.0010597015 2.332667 5.5445865 258118.06 2 4 + 67053 514.44507 -3217.9192 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19933485 0.0010588639 2.332667 5.5445865 258118.06 2 4 +Loop time of 0.0191221 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 67000 514.44507 -3197.2465 0.33994158 2669.6633 0.1697366 79 117 5.9965398 0.19949254 0.0010597015 2.332667 5.5445865 258118.06 2 4 + 68000 494.25025 -3198.3063 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.198 0.0010441176 2.332667 5.5445865 261601.61 2 4 +Loop time of 0.146714 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 68000 494.25025 -3198.3063 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.198 0.0010441176 2.332667 5.5445865 261601.61 2 4 + 68051 494.25025 -3217.9192 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.19785161 0.0010433351 2.332667 5.5445865 261601.61 2 4 +Loop time of 0.0185863 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 68000 494.25025 -3198.3063 0.3603828 4290.3691 0.1585279 73 76 5.9965398 0.198 0.0010441176 2.332667 5.5445865 261601.61 2 4 + 69000 477.30539 -3197.981 0.24885139 322.336 0.21261879 570 572 5.9965398 0.1974058 0.0011449275 2.332667 5.5445865 269691.31 2 4 +Loop time of 0.146795 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 69000 477.30539 -3197.981 0.24885139 322.336 0.21261879 570 572 5.9965398 0.1974058 0.0011449275 2.332667 5.5445865 269691.31 2 4 + 69054 477.30539 -3217.9192 0.24885139 322.336 0.21261879 570 572 5.9965398 0.19725143 0.0011440322 2.332667 5.5445865 269691.31 2 4 +Loop time of 0.0192543 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 69000 477.30539 -3197.981 0.24885139 322.336 0.21261879 570 572 5.9965398 0.1974058 0.0011449275 2.332667 5.5445865 269691.31 2 4 + 70000 494.06575 -3200.0312 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19577143 0.0011285714 2.332667 5.5445865 277199.96 2 4 +Loop time of 0.147705 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 70000 494.06575 -3200.0312 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19577143 0.0011285714 2.332667 5.5445865 277199.96 2 4 + 70054 494.06575 -3217.9192 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19562052 0.0011277015 2.332667 5.5445865 277199.96 2 4 +Loop time of 0.0190155 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 70000 494.06575 -3200.0312 0.16385959 44.836337 0.2459782 563 256 5.9965398 0.19577143 0.0011285714 2.332667 5.5445865 277199.96 2 4 + 71000 521.52358 -3198.0632 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19690141 0.0011126761 2.332667 5.5445865 277540.94 2 4 +Loop time of 0.146516 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 71000 521.52358 -3198.0632 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19690141 0.0011126761 2.332667 5.5445865 277540.94 2 4 + 71054 521.52358 -3217.9192 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19675177 0.0011118304 2.332667 5.5445865 277540.94 2 4 +Loop time of 0.0187534 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 71000 521.52358 -3198.0632 0.14648679 29.958507 0.25225459 563 256 5.9965398 0.19690141 0.0011126761 2.332667 5.5445865 277540.94 2 4 + 72000 477.57283 -3199.7245 0 1 0.30404328 563 256 5.9965398 0.19827778 0.0013333333 2.332667 5.5445865 280791.76 2 4 +Loop time of 0.146056 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 72000 477.57283 -3199.7245 0 1 0.30404328 563 256 5.9965398 0.19827778 0.0013333333 2.332667 5.5445865 280791.76 2 4 + 72053 477.57283 -3217.9192 0 1 0.30404328 563 256 5.9965398 0.19813193 0.0013323526 2.332667 5.5445865 280791.76 2 4 +Loop time of 0.0185455 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 72000 477.57283 -3199.7245 0 1 0.30404328 563 256 5.9965398 0.19827778 0.0013333333 2.332667 5.5445865 280791.76 2 4 + 73000 491.49087 -3198.3904 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19736986 0.0013150685 2.332667 5.5445865 287754.81 2 4 +Loop time of 0.147198 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 73000 491.49087 -3198.3904 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19736986 0.0013150685 2.332667 5.5445865 287754.81 2 4 + 73053 491.49087 -3217.9192 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19722667 0.0013141144 2.332667 5.5445865 287754.81 2 4 +Loop time of 0.0186561 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 73000 491.49087 -3198.3904 0.19822154 99.536632 0.23306678 89 87 5.9965398 0.19736986 0.0013150685 2.332667 5.5445865 287754.81 2 4 + 74000 492.96166 -3196.9654 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19921622 0.0012972973 2.332667 5.5445865 289420.74 2 4 +Loop time of 0.147452 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 74000 492.96166 -3196.9654 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19921622 0.0012972973 2.332667 5.5445865 289420.74 2 4 + 74061 492.96166 -3217.9192 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19905213 0.0012962288 2.332667 5.5445865 289420.74 2 4 +Loop time of 0.0211116 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 74000 492.96166 -3196.9654 0.18723782 77.138643 0.2372703 548 563 5.9965398 0.19921622 0.0012972973 2.332667 5.5445865 289420.74 2 4 + 75000 529.20732 -3198.9061 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19838667 0.00128 2.332667 5.5445865 293504.18 2 4 +Loop time of 0.147695 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 75000 529.20732 -3198.9061 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19838667 0.00128 2.332667 5.5445865 293504.18 2 4 + 75063 529.20732 -3217.9192 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19822016 0.0012789257 2.332667 5.5445865 293504.18 2 4 +Loop time of 0.0224035 on 4 procs for 63 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 75000 529.20732 -3198.9061 0.05344088 3.4566846 0.2835148 116 123 5.9965398 0.19838667 0.00128 2.332667 5.5445865 293504.18 2 4 + 76000 498.66616 -3197.8484 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.19861842 0.0012631579 2.332667 5.5445865 297498.83 2 4 +Loop time of 0.151858 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 76000 498.66616 -3197.8484 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.19861842 0.0012631579 2.332667 5.5445865 297498.83 2 4 + 76054 498.66616 -3217.9192 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.1984774 0.001262261 2.332667 5.5445865 297498.83 2 4 +Loop time of 0.0206581 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 76000 498.66616 -3197.8484 0.083711316 6.978659 0.27373703 548 563 5.9965398 0.19861842 0.0012631579 2.332667 5.5445865 297498.83 2 4 + 77000 486.32916 -3197.1136 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19701299 0.0012467532 2.332667 5.5445865 302372 2 4 +Loop time of 0.178096 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 77000 486.32916 -3197.1136 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19701299 0.0012467532 2.332667 5.5445865 302372 2 4 + 77055 486.32916 -3217.9192 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19687236 0.0012458633 2.332667 5.5445865 302372 2 4 +Loop time of 0.0196412 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 77000 486.32916 -3197.1136 0.058197108 3.8601161 0.28200092 277 280 5.9965398 0.19701299 0.0012467532 2.332667 5.5445865 302372 2 4 + 78000 505.40944 -3199.8936 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.19614103 0.0012307692 2.332667 5.5445865 305826.62 2 4 +Loop time of 0.15925 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 78000 505.40944 -3199.8936 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.19614103 0.0012307692 2.332667 5.5445865 305826.62 2 4 + 78057 505.40944 -3217.9192 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.1959978 0.0012298705 2.332667 5.5445865 305826.62 2 4 +Loop time of 0.0351628 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 78000 505.40944 -3199.8936 0.093303231 8.7187478 0.270565 88 121 5.9965398 0.19614103 0.0012307692 2.332667 5.5445865 305826.62 2 4 + 79000 526.28218 -3198.7939 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19472152 0.0012151899 2.332667 5.5445865 309786.25 2 4 +Loop time of 0.248652 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 79000 526.28218 -3198.7939 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19472152 0.0012151899 2.332667 5.5445865 309786.25 2 4 + 79061 526.28218 -3217.9192 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19457128 0.0012142523 2.332667 5.5445865 309786.25 2 4 +Loop time of 0.0293576 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 79000 526.28218 -3198.7939 0.010254625 1.2687088 0.29690768 543 544 5.9965398 0.19472152 0.0012151899 2.332667 5.5445865 309786.25 2 4 + 80000 513.93228 -3198.9101 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.1928875 0.0012 2.332667 5.5445865 318100.87 2 4 +Loop time of 0.188747 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 80000 513.93228 -3198.9101 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.1928875 0.0012 2.332667 5.5445865 318100.87 2 4 + 80051 513.93228 -3217.9192 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.19276461 0.0011992355 2.332667 5.5445865 318100.87 2 4 +Loop time of 0.0326888 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 80000 513.93228 -3198.9101 0.28635286 769.67342 0.19610325 120 127 5.9965398 0.1928875 0.0012 2.332667 5.5445865 318100.87 2 4 + 81000 472.77787 -3200.6856 0 1 0.30460187 563 256 5.9965398 0.19223457 0.0011851852 2.332667 5.5445865 322608.51 2 4 +Loop time of 0.276107 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 81000 472.77787 -3200.6856 0 1 0.30460187 563 256 5.9965398 0.19223457 0.0011851852 2.332667 5.5445865 322608.51 2 4 + 81055 472.77787 -3217.9192 0 1 0.30460187 563 256 5.9965398 0.19210413 0.001184381 2.332667 5.5445865 322608.51 2 4 +Loop time of 0.0217792 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 81000 472.77787 -3200.6856 0 1 0.30460187 563 256 5.9965398 0.19223457 0.0011851852 2.332667 5.5445865 322608.51 2 4 + 82000 487.68015 -3197.7729 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.19207317 0.0011707317 2.332667 5.5445865 328159.62 2 4 +Loop time of 0.192733 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 82000 487.68015 -3197.7729 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.19207317 0.0011707317 2.332667 5.5445865 328159.62 2 4 + 82066 487.68015 -3217.9192 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.1919187 0.0011697902 2.332667 5.5445865 328159.62 2 4 +Loop time of 0.0283784 on 4 procs for 66 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 82000 487.68015 -3197.7729 0.1267439 18.946144 0.25920281 562 575 5.9965398 0.19207317 0.0011707317 2.332667 5.5445865 328159.62 2 4 + 83000 475.5591 -3197.0536 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1906988 0.001253012 2.332667 5.5445865 333013.8 2 4 +Loop time of 0.168478 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 83000 475.5591 -3197.0536 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1906988 0.001253012 2.332667 5.5445865 333013.8 2 4 + 83053 475.5591 -3217.9192 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1905771 0.0012522124 2.332667 5.5445865 333013.8 2 4 +Loop time of 0.0209876 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 83000 475.5591 -3197.0536 0.050428691 3.2232817 0.28446939 410 416 5.9965398 0.1906988 0.001253012 2.332667 5.5445865 333013.8 2 4 + 84000 521.96002 -3198.5655 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18882143 0.0012380952 2.332667 5.5445865 339522.55 2 4 +Loop time of 0.196029 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 84000 521.96002 -3198.5655 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18882143 0.0012380952 2.332667 5.5445865 339522.55 2 4 + 84055 521.96002 -3217.9192 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18869788 0.0012372851 2.332667 5.5445865 339522.55 2 4 +Loop time of 0.0294663 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 84000 521.96002 -3198.5655 0.30743246 1255.3918 0.18617776 274 276 5.9965398 0.18882143 0.0012380952 2.332667 5.5445865 339522.55 2 4 + 85000 512.56855 -3199.3238 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18802353 0.0012470588 2.332667 5.5445865 343955.55 2 4 +Loop time of 0.253235 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 85000 512.56855 -3199.3238 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18802353 0.0012470588 2.332667 5.5445865 343955.55 2 4 + 85058 512.56855 -3217.9192 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18789532 0.0012462085 2.332667 5.5445865 343955.55 2 4 +Loop time of 0.0273268 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 85000 512.56855 -3199.3238 0.31996602 1679.2366 0.18001699 110 116 5.9965398 0.18802353 0.0012470588 2.332667 5.5445865 343955.55 2 4 + 86000 502.24946 -3198.3217 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18894186 0.0012325581 2.332667 5.5445865 345831.54 2 4 +Loop time of 0.227089 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 86000 502.24946 -3198.3217 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18894186 0.0012325581 2.332667 5.5445865 345831.54 2 4 + 86064 502.24946 -3217.9192 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18880136 0.0012316416 2.332667 5.5445865 345831.54 2 4 +Loop time of 0.0555945 on 4 procs for 64 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 86000 502.24946 -3198.3217 0.28404879 729.59623 0.19715785 569 560 5.9965398 0.18894186 0.0012325581 2.332667 5.5445865 345831.54 2 4 + 87000 533.23227 -3199.0076 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18741379 0.0012183908 2.332667 5.5445865 352138.83 2 4 +Loop time of 0.200219 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 87000 533.23227 -3199.0076 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18741379 0.0012183908 2.332667 5.5445865 352138.83 2 4 + 87051 533.23227 -3217.9192 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18730399 0.001217677 2.332667 5.5445865 352138.83 2 4 +Loop time of 0.0225247 on 4 procs for 51 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 87000 533.23227 -3199.0076 0.38185976 7062.731 0.14582607 266 268 5.9965398 0.18741379 0.0012183908 2.332667 5.5445865 352138.83 2 4 + 88000 500.37277 -3198.2649 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18643182 0.0012045455 2.332667 5.5445865 360427.01 2 4 +Loop time of 0.160607 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 88000 500.37277 -3198.2649 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18643182 0.0012045455 2.332667 5.5445865 360427.01 2 4 + 88052 500.37277 -3217.9192 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18632172 0.0012038341 2.332667 5.5445865 360427.01 2 4 +Loop time of 0.0185262 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 88000 500.37277 -3198.2649 0.11994657 16.181057 0.26155232 121 419 5.9965398 0.18643182 0.0012045455 2.332667 5.5445865 360427.01 2 4 + 89000 510.3713 -3198.1715 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.1861236 0.0011910112 2.332667 5.5445865 368061.42 2 4 +Loop time of 0.157259 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 89000 510.3713 -3198.1715 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.1861236 0.0011910112 2.332667 5.5445865 368061.42 2 4 + 89059 510.3713 -3217.9192 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.18600029 0.0011902222 2.332667 5.5445865 368061.42 2 4 +Loop time of 0.0206097 on 4 procs for 59 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 89000 510.3713 -3198.1715 0.079294834 6.2987714 0.27518526 124 135 5.9965398 0.1861236 0.0011910112 2.332667 5.5445865 368061.42 2 4 + 90000 445.05079 -3197.1115 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18517778 0.0011777778 2.332667 5.5445865 374425.2 2 4 +Loop time of 0.149199 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 90000 445.05079 -3197.1115 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18517778 0.0011777778 2.332667 5.5445865 374425.2 2 4 + 90054 445.05079 -3217.9192 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18506674 0.0011770715 2.332667 5.5445865 374425.2 2 4 +Loop time of 0.0193175 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 90000 445.05079 -3197.1115 0.03145569 2.0751956 0.29041001 287 288 5.9965398 0.18517778 0.0011777778 2.332667 5.5445865 374425.2 2 4 + 91000 471.80198 -3197.5975 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.18674725 0.0011648352 2.332667 5.5445865 374977.4 2 4 +Loop time of 0.147735 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 91000 471.80198 -3197.5975 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.18674725 0.0011648352 2.332667 5.5445865 374977.4 2 4 + 91054 471.80198 -3217.9192 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.1866365 0.0011641444 2.332667 5.5445865 374977.4 2 4 +Loop time of 0.0194244 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 91000 471.80198 -3197.5975 0.18766746 77.911686 0.23710727 551 256 5.9965398 0.18674725 0.0011648352 2.332667 5.5445865 374977.4 2 4 + 92000 482.89055 -3197.7684 0 1 0.90550005 550 256 5.9965398 0.19525 0.0011521739 2.332667 5.5445865 374983.58 2 4 +Loop time of 0.16266 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 92000 482.89055 -3197.7684 0 1 0.90550005 550 256 5.9965398 0.19525 0.0011521739 2.332667 5.5445865 374983.58 2 4 + 92053 482.89055 -3217.9192 0 1 0.90550005 550 256 5.9965398 0.19513758 0.0011515105 2.332667 5.5445865 374983.58 2 4 +Loop time of 0.0194454 on 4 procs for 53 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 92000 482.89055 -3197.7684 0.37282949 5727.3228 0.1512967 126 128 5.9965398 0.19525 0.0011521739 2.332667 5.5445865 374983.58 3 6 + 93000 518.34364 -3197.7169 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19386022 0.0011397849 2.332667 5.5445865 379383.21 3 6 +Loop time of 0.14771 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 93000 518.34364 -3197.7169 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19386022 0.0011397849 2.332667 5.5445865 379383.21 3 6 + 93052 518.34364 -3217.9192 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19375188 0.001139148 2.332667 5.5445865 379383.21 3 6 +Loop time of 0.0189104 on 4 procs for 52 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 93000 518.34364 -3197.7169 0.33208414 2224.6263 0.17385297 404 415 5.9965398 0.19386022 0.0011397849 2.332667 5.5445865 379383.21 3 6 + 94000 485.54152 -3199.6114 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19275532 0.0011276596 2.332667 5.5445865 386607.7 3 6 +Loop time of 0.152505 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 94000 485.54152 -3199.6114 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19275532 0.0011276596 2.332667 5.5445865 386607.7 3 6 + 94054 485.54152 -3217.9192 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19264465 0.0011270121 2.332667 5.5445865 386607.7 3 6 +Loop time of 0.0200894 on 4 procs for 54 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 94000 485.54152 -3199.6114 0.33161662 2200.6179 0.17409483 254 255 5.9965398 0.19275532 0.0011276596 2.332667 5.5445865 386607.7 3 6 + 95000 468.35272 -3199.3653 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19384211 0.0011157895 2.332667 5.5445865 388255.15 3 6 +Loop time of 0.170403 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 95000 468.35272 -3199.3653 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19384211 0.0011157895 2.332667 5.5445865 388255.15 3 6 + 95058 468.35272 -3217.9192 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19372383 0.0011151087 2.332667 5.5445865 388255.15 3 6 +Loop time of 0.0303804 on 4 procs for 58 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 95000 468.35272 -3199.3653 0.12708244 19.095595 0.25908524 255 260 5.9965398 0.19384211 0.0011157895 2.332667 5.5445865 388255.15 3 6 + 96000 489.04774 -3198.5653 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19276042 0.0012291667 2.332667 5.5445865 394084.75 3 6 +Loop time of 0.243084 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 96000 489.04774 -3198.5653 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19276042 0.0012291667 2.332667 5.5445865 394084.75 3 6 + 96055 489.04774 -3217.9192 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19265004 0.0012284629 2.332667 5.5445865 394084.75 3 6 +Loop time of 0.0209683 on 4 procs for 55 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 96000 489.04774 -3198.5653 0.20052634 105.00604 0.23217506 132 143 5.9965398 0.19276042 0.0012291667 2.332667 5.5445865 394084.75 3 6 + 97000 468.88641 -3198.7099 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19249485 0.0012268041 2.332667 5.5445865 399765.39 3 6 +Loop time of 0.159347 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 97000 468.88641 -3198.7099 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19249485 0.0012268041 2.332667 5.5445865 399765.39 3 6 + 97061 468.88641 -3217.9192 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19237387 0.0012260331 2.332667 5.5445865 399765.39 3 6 +Loop time of 0.0222729 on 4 procs for 61 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 97000 468.88641 -3198.7099 0.24800267 316.04874 0.21297774 138 139 5.9965398 0.19249485 0.0012268041 2.332667 5.5445865 399765.39 3 6 + 98000 511.90651 -3198.375 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19118367 0.0012142857 2.332667 5.5445865 405890.91 3 6 +Loop time of 0.179737 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 98000 511.90651 -3198.375 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19118367 0.0012142857 2.332667 5.5445865 405890.91 3 6 + 98057 511.90651 -3217.9192 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19107254 0.0012135799 2.332667 5.5445865 405890.91 3 6 +Loop time of 0.0226798 on 4 procs for 57 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 98000 511.90651 -3198.375 0.28991077 835.9276 0.19446352 575 280 5.9965398 0.19118367 0.0012142857 2.332667 5.5445865 405890.91 3 6 + 99000 515.7066 -3198.7898 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19046465 0.0012020202 2.332667 5.5445865 410566.28 3 6 +Loop time of 0.162221 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 99000 515.7066 -3198.7898 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19046465 0.0012020202 2.332667 5.5445865 410566.28 3 6 + 99056 515.7066 -3217.9192 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19035697 0.0012013407 2.332667 5.5445865 410566.28 3 6 +Loop time of 0.029222 on 4 procs for 56 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 99000 515.7066 -3198.7898 0.029498662 1.9830474 0.29101588 267 260 5.9965398 0.19046465 0.0012020202 2.332667 5.5445865 410566.28 3 6 + 100000 470.91344 -3199.3671 0.38510929 7615.9914 0.14380656 217 515 5.9965398 0.19106 0.00119 2.332667 5.5445865 413625.31 3 6 +Loop time of 0.200459 on 4 procs for 1000 steps with 577 atoms + +Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] + 100000 470.91344 -3199.3671 0.38510929 7615.9914 0.14380656 217 515 5.9965398 0.19106 0.00119 2.332667 5.5445865 413625.31 3 6 + 100051 470.91344 -3217.9192 0.38510929 7615.9914 0.14380656 217 515 5.9965398 0.19096261 0.0011893934 2.332667 5.5445865 413625.31 3 6 +Loop time of 0.0181701 on 4 procs for 51 steps with 577 atoms + +Final hyper stats ... + +Cummulative quantities for fix hyper: + hyper time = 413625 + time boost factor = 827.251 + event timesteps = 3 + # of atoms in events = 6 +Quantities for this hyper run: + event timesteps = 3 + # of atoms in events = 6 + max length of any bond = 5.54459 + max drift distance of any atom = 2.33267 + fraction of biased bonds with zero bias = 0.19106 + fraction of biased bonds with negative strain = 0.00119 +Current quantities: + ave bonds/atom = 5.99654 + +Loop time of 18.1545 on 4 procs for 100000 steps with 577 atoms + +Performance: 2379.577 ns/day, 0.010 hours/ns, 5508.280 timesteps/s +97.2% CPU use with 4 MPI tasks x 1 OpenMP threads + +Hyper stats: + Dynamics time (%) = 15.7932 (86.9934) + Quench time (%) = 2.11457 (11.6476) + Other time (%) = 0.613371 (3.37862) + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 12.753 | 12.889 | 13.038 | 3.0 | 71.00 +Neigh | 1.1332 | 1.1557 | 1.1781 | 1.5 | 6.37 +Comm | 1.4019 | 1.4415 | 1.5107 | 3.5 | 7.94 +Output | 0.0022557 | 0.0055519 | 0.015418 | 7.6 | 0.03 +Modify | 1.9349 | 2.049 | 2.182 | 6.2 | 11.29 +Other | | 0.6134 | | | 3.38 + +Nlocal: 144.25 ave 149 max 141 min +Histogram: 1 1 0 0 0 1 0 0 0 1 +Nghost: 532.75 ave 536 max 528 min +Histogram: 1 0 0 0 0 1 0 0 1 1 +Neighs: 3377.5 ave 3479 max 3296 min +Histogram: 1 0 0 1 1 0 0 0 0 1 + +Total # of neighbors = 13510 +Ave neighs/atom = 23.4142 +Neighbor list builds = 10038 +Dangerous builds = 0 +Total wall time: 0:00:18 diff --git a/examples/hyper/log.2Jun2020.hyper.local.g++.4 b/examples/hyper/log.2Jun2020.hyper.local.g++.4 new file mode 100644 index 0000000000..85a9333376 --- /dev/null +++ b/examples/hyper/log.2Jun2020.hyper.local.g++.4 @@ -0,0 +1,647 @@ +LAMMPS (2 Jun 2020) + using 1 OpenMP thread(s) per MPI task +# 3d EAM surface for local HD + +# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 +# hop event on (100) surface is same distance +# exchange event is 2 atoms moving same distance + +variable Tequil index 400.0 +variable Vmax index 0.4 +variable qfactor index 0.3 +variable cutbond index 3.2 +variable Dcut index 10.0 +variable cutevent index 1.1 +variable alpha index 200.0 +variable boost index 4000.0 +variable ghostcut index 12.0 +variable steps index 2000 +variable nevent index 100 +variable nx index 2 +variable ny index 2 +variable zoom index 1.8 +variable seed index 3875984 +variable tol index 1.0e-15 +variable add index 50 + +units metal +atom_style atomic +atom_modify map array +boundary p p p +comm_modify cutoff ${ghostcut} +comm_modify cutoff 12.0 + +lattice fcc 3.92 +Lattice spacing in x,y,z = 3.92 3.92 3.92 +region box block 0 6 0 6 0 4 +create_box 2 box +Created orthogonal box = (0.0 0.0 0.0) to (23.52 23.52 15.68) + 2 by 2 by 1 MPI processor grid +create_atoms 1 box +Created 576 atoms + create_atoms CPU = 0.000 seconds + +mass * 1.0 + +change_box all z final -0.1 5.0 boundary p p f + orthogonal box = (0.0 0.0 -0.392) to (23.52 23.52 19.6) +WARNING: Reset image flags for non-periodic boundary (src/domain.cpp:1909) + +# replicate in xy + +replicate ${nx} ${ny} 1 +replicate 2 ${ny} 1 +replicate 2 2 1 + orthogonal box = (0.0 0.0 -0.392) to (47.04 47.04 19.6) + 2 by 2 by 1 MPI processor grid + 2304 atoms + replicate CPU = 0.000324488 secs + +# add adatoms + +include adatoms.list.${add} +include adatoms.list.50 +create_atoms 1 single 5 9 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4.5 7.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6 6 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 5 6 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4.5 1.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 7.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 10.5 5.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2.5 1.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3.5 4.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 11 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3.5 5.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1.5 1.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1.5 6.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7 2 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 9 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 9 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 10 7 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 9.5 2.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7.5 6.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 10 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 3.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3 6 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 8.5 4.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 0.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 8.5 11.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3 9 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2 3 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 6.5 8.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 4 11 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3 5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 1 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2 11 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 2 0 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 7.5 11.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 1 7 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 3.5 10.5 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 0 2 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds +create_atoms 1 single 8 4 4 +Created 1 atoms + create_atoms CPU = 0.000 seconds + +# define frozen substrate and mobile atoms + +region base block INF INF INF INF 0 1.8 +set region base type 2 + 1152 settings made for typegroup base type 2 +1152 atoms in group base +group mobile type 1 +1202 atoms in group mobile + +# pair style + +pair_style eam/alloy +pair_coeff * * ptvoterlammps.eam Pt Pt + +neighbor 0.5 bin +neigh_modify every 1 delay 5 check yes + +fix 1 mobile nve +fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes +fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes +fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes + +timestep 0.005 + +compute tmobile mobile temp + +thermo 100 +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +# thermal equilibration + +run 1000 +Neighbor list info ... + update every 1 steps, delay 5 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 12 + binsize = 3.03792, bins = 16 16 7 + 1 neighbor lists, perpetual/occasional/extra = 1 0 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard +Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes +Step Temp E_pair E_mol TotEng Press + 0 0 -13067.188 0 -13067.188 -53763.139 + 100 216.49187 -13065.694 0 -13032.085 -24077.115 + 200 285.11905 -13057.047 0 -13012.785 -38815.844 + 300 321.67264 -13048.005 0 -12998.068 -29296.124 + 400 352.90893 -13045.707 0 -12990.92 -34630.884 + 500 371.9393 -13041.234 0 -12983.494 -28913.827 + 600 379.08135 -13040.06 0 -12981.211 -33399.8 + 700 388.73836 -13039.691 0 -12979.343 -29446.954 + 800 402.13628 -13040.606 0 -12978.178 -33026.861 + 900 389.43806 -13036.884 0 -12976.427 -30328.658 + 1000 388.66198 -13037.479 0 -12977.142 -30859.145 +Loop time of 0.572404 on 4 procs for 1000 steps with 2354 atoms + +Performance: 754.712 ns/day, 0.032 hours/ns, 1747.018 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 | 0.45189 | 0.4594 | 0.46833 | 0.9 | 80.26 +Neigh | 0.039092 | 0.039772 | 0.040386 | 0.3 | 6.95 +Comm | 0.040249 | 0.051709 | 0.060548 | 3.4 | 9.03 +Output | 0.00014281 | 0.0002625 | 0.00061965 | 0.0 | 0.05 +Modify | 0.017148 | 0.017244 | 0.017364 | 0.1 | 3.01 +Other | | 0.004017 | | | 0.70 + +Nlocal: 588.5 ave 592 max 581 min +Histogram: 1 0 0 0 0 0 0 1 0 2 +Nghost: 1964 ave 1973 max 1959 min +Histogram: 2 0 0 1 0 0 0 0 0 1 +Neighs: 14148.8 ave 14283 max 13931 min +Histogram: 1 0 0 0 0 0 1 1 0 1 + +Total # of neighbors = 56595 +Ave neighs/atom = 24.0421 +Neighbor list builds = 91 +Dangerous builds = 0 +reset_timestep 0 + +# pin base so will not move during quenches + +fix freeze base setforce 0.0 0.0 0.0 + +# event detection + +compute event all event/displace ${cutevent} +compute event all event/displace 1.1 + +# hyper/local + +fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost} +fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0 + +# thermo output + +thermo_style custom step temp pe f_HL f_HL[*] +WARNING: New thermo_style command, previous thermo_modify settings will be lost (src/output.cpp:709) + +thermo_modify lost ignore +thermo_modify temp tmobile +WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:486) + +thermo ${nevent} +thermo 100 + +# dump + +region substrate block INF INF INF INF 1.8 3.8 +region adatoms block INF INF INF INF 3.8 INF +variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) + +dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 +dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green + +# run + +hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1 +hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1 +hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1 +WARNING: Resetting reneighboring criteria during hyper (src/REPLICA/hyper.cpp:131) +Neighbor list info ... + update every 1 steps, delay 0 steps, check yes + max neighbors/atom: 2000, page size: 100000 + master list distance cutoff = 6.07583 + ghost atom cutoff = 12 + binsize = 3.03792, bins = 16 16 7 + 3 neighbor lists, perpetual/occasional/extra = 1 2 0 + (1) pair eam/alloy, perpetual + attributes: half, newton on + pair build: half/bin/atomonly/newton + stencil: half/bin/3d/newton + bin: standard + (2) fix hyper/local, occasional + attributes: full, newton on, cut 10 + pair build: full/bin/atomonly + stencil: full/bin/3d + bin: standard + (3) fix hyper/local, occasional, copy from (1) + attributes: half, newton on + pair build: copy + stencil: none + bin: none +Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0 + 68 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1360 0 0 0 1 0 +Loop time of 0.078882 on 4 procs for 68 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 0 388.66198 -13037.479 2.1560986 0 7 0.19075505 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.213 0 + 100 388.08547 -13035.803 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4811.1645 0 +Loop time of 0.0768972 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 100 388.08547 -13035.803 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4811.1645 0 + 171 388.08547 -13101.057 1.9458797 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 3.0584795 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 3420 0 0 0 4811.1645 0 +Loop time of 0.0822812 on 4 procs for 71 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 100 388.08547 -13035.803 1.9458309 5579.52 7 0.22444002 0.4 0.99435481 0.98307948 1.0037683 5.9276206 1380.4406 7612.921 5.23 0 0 3.4801431 0.99683836 0.98307948 1.0037683 0 0 0 0 0 2000 0 0 0 4806.677 0 + 200 401.00579 -13036.475 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5975.1486 1 +Loop time of 0.0801389 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 200 401.00579 -13036.475 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5975.1486 1 + 270 401.00579 -13101.057 1.7413518 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 4.2962963 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 5400 0 0 0 5975.1486 1 +Loop time of 0.0823423 on 4 procs for 70 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 200 401.00579 -13036.475 1.7412451 5055.0046 7 0.31164106 0.4 0.99292126 0.97454567 1.0099107 5.9276206 1380.4406 6265.1974 5.8 0.026724138 0 3.7115994 0.99518634 0.97454567 1.0099107 0 0 0 0 0 4000 0 0 0 5960.9703 1 + 300 393.06665 -13036.447 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2438.7867 0 +Loop time of 0.07828 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 300 393.06665 -13036.447 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2438.7867 0 + 371 393.06665 -13101.057 1.2104123 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 4.7061995 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 7420 0 0 0 2438.7867 0 +Loop time of 0.0849175 on 4 procs for 71 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 300 393.06665 -13036.447 1.210401 4309.6701 6 0.25677049 0.4 0.99077715 0.96163085 1.0121227 5.9276206 1380.4406 5967.5417 5.82 0.03722795 0.0011454754 3.7958861 0.99407566 0.96163085 1.0121227 0 0 0 0 0 6000 0 0 0 2432.9129 0 + 400 395.31214 -13036.548 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1494.721 0 +Loop time of 0.0789399 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 400 395.31214 -13036.548 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1494.721 0 + 472 395.31214 -13101.057 0.97543536 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 4.9597458 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 9440 0 0 0 1494.721 0 +Loop time of 0.0826263 on 4 procs for 72 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 400 395.31214 -13036.548 0.97546459 3697.18 5 0.29627573 0.4 0.99121527 0.95719757 1.0171656 5.9276206 1380.4406 5405.5572 5.8525 0.064502349 0.00085433575 3.8763827 0.99330778 0.95719757 1.0171656 0 0 0 0 0 8000 0 0 0 1495.2683 0 + 500 407.51943 -13034.684 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2846.6451 1 +Loop time of 0.0785343 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 500 407.51943 -13034.684 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2846.6451 1 + 570 407.51943 -13101.057 1.5129292 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.0859649 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 11400 0 0 0 2846.6451 1 +Loop time of 0.0831875 on 4 procs for 70 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 500 407.51943 -13034.684 1.5129263 3762.6056 7 0.32103986 0.4 0.99260954 0.95025478 1.023175 5.9276206 1380.4406 4945.9788 5.798 0.092100724 0.00068989307 3.8763827 0.99301979 0.95024238 1.023175 0 0 0 0 0 10000 0 0 0 2845.3486 1 + 600 403.68879 -13034.437 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4550.0103 1 +Loop time of 0.0778956 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 600 403.68879 -13034.437 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4550.0103 1 + 673 403.68879 -13101.057 1.6119602 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.1753343 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 13460 0 0 0 4550.0103 1 +Loop time of 0.0866084 on 4 procs for 73 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 600 403.68879 -13034.437 1.6118577 3538.1789 8 0.37263827 0.4 0.99175914 0.94814388 1.0294169 5.9276206 1380.4406 4879.0252 5.805 0.091587712 0.0054550675 3.8763827 0.99287249 0.94770585 1.0294169 0 0 0 0 0 12000 0 0 0 4540.524 1 + 700 402.40951 -13034.611 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2433.3681 2 +Loop time of 0.0783963 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 700 402.40951 -13034.611 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2433.3681 2 + 773 402.40951 -13101.057 0.81457022 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.221216 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 15460 0 0 0 2433.3681 2 +Loop time of 0.0879632 on 4 procs for 73 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 700 402.40951 -13034.611 0.8145522 3996.0376 5 0.31795282 0.4 0.99307568 0.9469785 1.0356629 5.9276206 1380.4406 4633.0803 5.7657143 0.10332012 0.0047076313 3.8763827 0.9927955 0.94558506 1.0356629 0 0 0 0 0 14000 0 0 0 2429.4864 2 + 800 404.0219 -13035.35 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3341.5414 0 +Loop time of 0.0830372 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 800 404.0219 -13035.35 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3341.5414 0 + 875 404.0219 -13101.057 2.0280594 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.2571429 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 17500 0 0 0 3341.5414 0 +Loop time of 0.106053 on 4 procs for 75 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 800 404.0219 -13035.35 2.0280349 2522.768 9 0.29614163 0.4 0.99235515 0.94241897 1.041911 5.9276206 1380.4406 4611.5881 5.75 0.1123913 0.0041304348 3.8763827 0.99277876 0.94229366 1.041911 0 0 0 0 0 16000 0 0 0 3339.579 0 + 900 399.91074 -13034.973 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 18000 0 0 0 1628.7316 2 +Loop time of 0.0954949 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 900 399.91074 -13034.973 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 18000 0 0 0 1628.7316 2 + 976 399.91074 -13102.244 0.95275442 3161.8387 5 0.36638548 0.4 0.99295506 0.93909912 1.0481595 5.9276206 1380.4406 4500.9735 5.272541 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 0 0 0 0 0 19520 0 0 0 1628.7316 2 +Loop time of 0.0902783 on 4 procs for 76 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 900 399.91074 -13034.973 0.95307991 3160.9514 5 0.42271366 0.4 0.99267641 0.93909912 1.0481595 5.9292845 1379.4982 4500.9735 5.7177778 0.12436844 0.0038865138 3.8763827 0.99275079 0.93842885 1.0481595 2.7471779 0 0 0 0 18000 1 1 4 1627.8857 2 + 1000 417.82316 -13039.554 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10750.027 0 +Loop time of 0.0780252 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1000 417.82316 -13039.554 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10750.027 0 + 1069 417.82316 -13102.244 1.4089391 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.4013096 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 21380 1 1 4 10750.027 0 +Loop time of 0.0806106 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1000 417.82316 -13039.554 1.4087876 6086.7002 6 0.2668611 0.4 0.99526586 0.94236305 1.0494983 5.9292845 1379.4982 4302.6407 5.774 0.12573606 0.0034638033 3.8763827 0.99291291 0.93842885 1.0529963 2.7471779 0 0 0 0 20000 1 1 4 10700.259 0 + 1100 388.96194 -13034.299 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3842.8412 1 +Loop time of 0.078698 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1100 388.96194 -13034.299 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3842.8412 1 + 1169 388.96194 -13102.244 1.2536756 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.4559453 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 23380 1 1 4 3842.8412 1 +Loop time of 0.0793428 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1100 388.96194 -13034.299 1.2536216 3347.844 7 0.31351452 0.4 0.99338469 0.94091364 1.0522698 5.9292845 1379.4982 4384.5779 5.7981818 0.11774851 0.0039197241 3.8763827 0.99302197 0.93842885 1.0529963 2.7471779 0 0 0 0 22000 1 1 4 3837.378 1 + 1200 416.13133 -13039.115 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2979.741 3 +Loop time of 0.0783656 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1200 416.13133 -13039.115 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2979.741 3 + 1273 416.13133 -13102.244 1.136132 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.470542 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 25460 1 1 4 2979.741 3 +Loop time of 0.0876518 on 4 procs for 73 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1200 416.13133 -13039.115 1.1361057 3568.4524 6 0.35533996 0.4 0.99425562 0.9364246 1.0585182 5.9292845 1379.4982 4306.0803 5.8033333 0.12464101 0.0035898909 4.0254085 0.99310701 0.9364246 1.0585182 2.7471779 0 0 0 0 24000 1 1 4 2976.9031 3 + 1300 410.00168 -13035.264 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3571.3217 2 +Loop time of 0.0806069 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1300 410.00168 -13035.264 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3571.3217 2 + 1372 410.00168 -13102.244 0.69108116 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.4737609 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 27440 1 1 4 3571.3217 2 +Loop time of 0.101343 on 4 procs for 72 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1300 410.00168 -13035.264 0.69104928 2815.6646 5 0.33760803 0.4 0.99554496 0.93639346 1.064754 5.9292845 1379.4982 4219.0606 5.7769231 0.12822903 0.0045272969 4.0475228 0.99322786 0.93631673 1.064754 2.7471779 0 0 0 0 26000 1 1 4 3567.5136 2 + 1400 423.4606 -13036.225 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2627.7529 0 +Loop time of 0.0779268 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1400 423.4606 -13036.225 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2627.7529 0 + 1472 423.4606 -13102.244 1.703102 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.4898098 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 29440 1 1 4 2627.7529 0 +Loop time of 0.0863118 on 4 procs for 72 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1400 423.4606 -13036.225 1.7031193 2579.4314 7 0.24557477 0.4 0.99782055 0.93345496 1.0682561 5.9292845 1379.4982 4099.3865 5.7721429 0.12609826 0.0042074001 4.0475228 0.99346354 0.93345496 1.0682561 2.7471779 0 0 0 0 28000 1 1 4 2626.4636 0 + 1500 417.42191 -13035.425 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.864 0 +Loop time of 0.078608 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1500 417.42191 -13035.425 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.864 0 + 1575 417.42191 -13102.244 0.63879915 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.5314286 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 31500 1 1 4 1469.864 0 +Loop time of 0.0875254 on 4 procs for 75 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1500 417.42191 -13035.425 0.63881053 3265.9276 5 0.29228757 0.4 1.0007582 0.93528148 1.0742773 5.9292845 1379.4982 3967.4215 5.808 0.12396694 0.003902663 4.0475228 0.99383929 0.9320167 1.0742773 2.7471779 0 0 0 0 30000 1 1 4 1469.1489 0 + 1600 401.08407 -13036.858 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5228.0098 0 +Loop time of 0.0780517 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1600 401.08407 -13036.858 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5228.0098 0 + 1667 401.08407 -13102.244 2.3070534 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.6016797 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 33340 1 1 4 5228.0098 0 +Loop time of 0.0795826 on 4 procs for 67 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1600 401.08407 -13036.858 2.3069745 2462.029 9 0.26709092 0.4 1.0019205 0.93145421 1.0802698 5.9292845 1379.4982 3922.9667 5.83625 0.12368816 0.0036410366 4.0475228 0.9942857 0.93077554 1.0802698 2.7471779 0 0 0 0 32000 1 1 4 5216.9826 0 + 1700 390.57304 -13035.592 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.12853 0 +Loop time of 0.0782826 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1700 390.57304 -13035.592 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.12853 0 + 1769 390.57304 -13102.244 0.75779993 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.5992086 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 35380 1 1 4 400.12853 0 +Loop time of 0.0823042 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1700 390.57304 -13035.592 0.75783515 1179.4046 6 0.28725951 0.4 1.0026134 0.9311732 1.0858013 5.9292845 1379.4982 3901.4109 5.8264706 0.12155477 0.003634528 4.0475228 0.99473366 0.93050239 1.0858013 2.7471779 0 0 0 0 34000 1 1 4 400.32271 0 + 1800 398.05229 -13039.968 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5377.4056 0 +Loop time of 0.07784 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1800 398.05229 -13039.968 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5377.4056 0 + 1870 398.05229 -13102.244 1.4993394 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.6048128 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 37400 1 1 4 5377.4056 0 +Loop time of 0.0836493 on 4 procs for 70 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1800 398.05229 -13039.968 1.4993215 4237.7772 6 0.25966095 0.4 1.0035311 0.929455 1.0894688 5.9292845 1379.4982 3874.257 5.8227778 0.11487453 0.0034347868 4.0475228 0.99520141 0.929455 1.0894875 2.7471779 0 0 0 0 36000 1 1 4 5369.6279 0 + 1900 413.06274 -13039.873 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10818.73 0 +Loop time of 0.0805019 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1900 413.06274 -13039.873 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10818.73 0 + 1969 413.06274 -13102.244 1.3826465 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.6267141 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 39380 1 1 4 10818.73 0 +Loop time of 0.0814294 on 4 procs for 69 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 1900 413.06274 -13039.873 1.3825572 7339.1562 5 0.22717549 0.4 0.999658 0.92261066 1.0792934 5.9292845 1379.4982 4011.3391 5.8310526 0.11065981 0.0032493907 4.0475228 0.99552368 0.92261066 1.0894875 2.7471779 0 0 0 0 38000 1 1 4 10781.258 0 + 2000 399.72382 -13038.217 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.811 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 40000 1 1 4 2622.0819 1 +Loop time of 0.0794099 on 4 procs for 100 steps with 2354 atoms + +Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] + 2000 399.72382 -13038.217 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.811 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 40000 1 1 4 2622.0819 1 + 2071 399.72382 -13102.244 1.1754671 2735.2303 6 0.31028081 0.4 0.99858834 0.92453074 1.0748234 5.9292845 1379.4982 4045.0012 5.6117817 0.10841507 0.0030975736 4.0475228 0.99572029 0.922532 1.0894875 2.7471779 0 0 0 0 41420 1 1 4 2622.0819 1 +Loop time of 0.0837786 on 4 procs for 71 steps with 2354 atoms + +Final hyper stats ... + +Cummulative quantities for fix hyper: + hyper time = 40000 + time boost factor = 4000 + event timesteps = 1 + # of atoms in events = 1 +Quantities for this hyper run: + event timesteps = 1 + # of atoms in events = 1 + max length of any bond = 4.04752 + max drift distance of any atom = 2.74718 + fraction of biased bonds with zero bias = 0.108415 + fraction of biased bonds with negative strain = 0.00309757 +Current quantities: + ave bonds/atom = 5.92928 +Cummulative quantities specific to fix hyper/local: + # of new bonds formed = 4 + max bonds/atom = 12 +Quantities for this hyper run specific to fix hyper/local: + ave boost for all bonds/step = 4045 + ave biased bonds/step = 5.811 + ave bias coeff of all bonds = 0.99572 + min bias coeff of any bond = 0.922532 + max bias coeff of any bond = 1.08949 + max dist from my subbox of any non-maxstrain bond ghost atom = 0 + max dist from my box of any bond ghost atom = 0 + count of bond ghost neighbors not found on reneighbor steps = 0 + bias overlaps = 0 + CPU time for bond builds = 0.00247526 +Current quantities specific to fix hyper/local: + neighbor bonds/bond = 1379.5 + ave boost coeff for all bonds = 0.998588 + +Loop time of 3.52992 on 4 procs for 2000 steps with 2354 atoms + +Performance: 244.765 ns/day, 0.098 hours/ns, 566.585 timesteps/s +114.7% CPU use with 4 MPI tasks x 1 OpenMP threads + +Hyper stats: + Dynamics time (%) = 1.59393 (45.1549) + Quench time (%) = 1.71979 (48.7203) + Other time (%) = 0.219256 (6.21136) + +MPI task timing breakdown: +Section | min time | avg time | max time |%varavg| %total +--------------------------------------------------------------- +Pair | 2.4735 | 2.4914 | 2.5135 | 1.0 | 70.58 +Neigh | 0.11535 | 0.11805 | 0.12056 | 0.7 | 3.34 +Comm | 0.20734 | 0.21636 | 0.22119 | 1.1 | 6.13 +Output | 0.00089145 | 0.0014108 | 0.0029645 | 2.4 | 0.04 +Modify | 0.47314 | 0.48343 | 0.49869 | 1.4 | 13.70 +Other | | 0.2193 | | | 6.21 + +Nlocal: 588.5 ave 607 max 577 min +Histogram: 1 0 2 0 0 0 0 0 0 1 +Nghost: 1965.75 ave 1977 max 1947 min +Histogram: 1 0 0 0 0 0 1 0 1 1 +Neighs: 13775.8 ave 14221 max 13511 min +Histogram: 1 1 0 1 0 0 0 0 0 1 +FullNghs: 136920 ave 139934 max 133922 min +Histogram: 1 0 0 1 0 0 1 0 0 1 + +Total # of neighbors = 547678 +Ave neighs/atom = 232.658 +Neighbor list builds = 193 +Dangerous builds = 0 +Total wall time: 0:00:04 diff --git a/examples/hyper/log.9Jan20.hyper.global.g++.4 b/examples/hyper/log.9Jan20.hyper.global.g++.4 deleted file mode 100644 index 46fb8b9c6a..0000000000 --- a/examples/hyper/log.9Jan20.hyper.global.g++.4 +++ /dev/null @@ -1,1250 +0,0 @@ -LAMMPS (09 Jan 2020) -# 3d EAM surface for global HD - -# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 -# hop event on (100) surface is same distance -# exchange event is 2 atoms moving same distance - -variable Tequil index 500.0 -variable Vmax index 0.5 -variable qfactor index 0.3 -variable cutbond index 3.2 -variable cutevent index 1.1 -variable steps index 100000 -variable nevent index 1000 -variable zoom index 1.8 -variable seed index 826626413 -variable tol index 1.0e-15 - -units metal -atom_style atomic -atom_modify map array -boundary p p p - -lattice fcc 3.92 -Lattice spacing in x,y,z = 3.92 3.92 3.92 -region box block 0 6 0 6 0 4 -create_box 3 box -Created orthogonal box = (0 0 0) to (23.52 23.52 15.68) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 576 atoms - create_atoms CPU = 0.000653982 secs - -mass * 1.0 - -change_box all z final -0.1 5.0 boundary p p f - orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6) -create_atoms 2 single 3.5 3.5 4 -Created 1 atoms - create_atoms CPU = 5.60284e-05 secs - -# define frozen substrate and mobile atoms - -group adatom type 2 -1 atoms in group adatom -region base block INF INF INF INF 0 1.8 -set region base type 3 - 288 settings made for type -group base type 3 -288 atoms in group base -group mobile type 1 2 -289 atoms in group mobile - -# pair style - -pair_style eam/alloy -pair_coeff * * ptvoterlammps.eam Pt Pt Pt - -neighbor 0.5 bin -neigh_modify every 1 delay 5 check yes - -fix 1 mobile nve -fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 500.0 ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 500.0 500.0 1.0 ${seed} zero yes -fix 2 mobile langevin 500.0 500.0 1.0 826626413 zero yes - -timestep 0.005 - -compute tmobile mobile temp - -thermo 100 -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -# thermal equilibration - -run 1000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 6.07583 - binsize = 3.03792, bins = 8 8 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.328 | 3.328 | 3.328 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -3213.9136 0 -3213.9136 -51843.125 - 100 223.70164 -3209.0653 0 -3200.7375 -26575.84 - 200 345.18355 -3206.1371 0 -3193.2869 -42327.268 - 300 411.05681 -3203.8465 0 -3188.5442 -32455.226 - 400 446.05938 -3202.2976 0 -3185.6922 -35377.683 - 500 435.52439 -3200.2131 0 -3183.9999 -31477.028 - 600 474.70282 -3199.4049 0 -3181.7332 -34761.287 - 700 492.00191 -3201.1592 0 -3182.8435 -33036.989 - 800 440.88631 -3198.37 0 -3181.9572 -34669.762 - 900 475.14414 -3198.5845 0 -3180.8964 -31191.883 - 1000 476.87852 -3197.3442 0 -3179.5914 -33731.074 -Loop time of 0.32812 on 4 procs for 1000 steps with 577 atoms - -Performance: 1316.591 ns/day, 0.018 hours/ns, 3047.663 timesteps/s -99.3% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 0.24701 | 0.2559 | 0.26123 | 1.1 | 77.99 -Neigh | 0.016621 | 0.017332 | 0.018001 | 0.5 | 5.28 -Comm | 0.036607 | 0.039526 | 0.046 | 1.9 | 12.05 -Output | 0 | 0.00011289 | 0.00027895 | 0.0 | 0.03 -Modify | 0.010864 | 0.011739 | 0.013 | 0.8 | 3.58 -Other | | 0.003509 | | | 1.07 - -Nlocal: 144.25 ave 147 max 141 min -Histogram: 1 0 0 1 0 0 0 0 1 1 -Nghost: 527.5 ave 533 max 523 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Neighs: 3477.25 ave 3585 max 3399 min -Histogram: 1 0 1 0 1 0 0 0 0 1 - -Total # of neighbors = 13909 -Ave neighs/atom = 24.1057 -Neighbor list builds = 91 -Dangerous builds = 0 -reset_timestep 0 - -# pin base so will not move during quenches - -fix freeze base setforce 0.0 0.0 0.0 - -# event detection - -compute event all event/displace ${cutevent} -compute event all event/displace 1.1 - -# hyper/global - -fix HG mobile hyper/global ${cutbond} ${qfactor} ${Vmax} ${Tequil} -fix HG mobile hyper/global 3.2 ${qfactor} ${Vmax} ${Tequil} -fix HG mobile hyper/global 3.2 0.3 ${Vmax} ${Tequil} -fix HG mobile hyper/global 3.2 0.3 0.5 ${Tequil} -fix HG mobile hyper/global 3.2 0.3 0.5 500.0 - -# thermo output - -thermo_style custom step temp pe f_HG f_HG[*] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708) - -thermo_modify lost ignore -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -thermo ${nevent} -thermo 1000 - -# dump output options - -region substrate block INF INF INF INF 1.8 3.8 -region adatoms block INF INF INF INF 3.8 INF -variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) - -dump 1 all image 1000000 global.*.jpg v_acolor type zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump 1 all image 1000000 global.*.jpg v_acolor type zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green - -# run - -hyper ${steps} ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 -hyper 100000 ${nevent} HG event min ${tol} ${tol} 1000 1000 dump 1 -hyper 100000 1000 HG event min ${tol} ${tol} 1000 1000 dump 1 -hyper 100000 1000 HG event min 1.0e-15 ${tol} 1000 1000 dump 1 -hyper 100000 1000 HG event min 1.0e-15 1.0e-15 1000 1000 dump 1 -WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:131) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 6.07583 - binsize = 3.03792, bins = 8 8 7 - 2 neighbor lists, perpetual/occasional/extra = 1 1 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix hyper/global, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 6.015 | 6.015 | 6.015 Mbytes -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 0 476.87852 -3197.3442 0 0 0 0 0 0 0 0 0 0 0 0 0 - 53 476.87852 -3217.9192 0 0 0 0 0 0 0 0 0 0 0 0 0 -Loop time of 0.03334 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 0 476.87852 -3197.3442 0.33187212 2213.7063 0.17396269 129 131 5.9965398 0 0 0 3.3552688 0 0 0 - 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 -Loop time of 0.316692 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 - 1059 487.34979 -3217.9192 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.15580737 0 0 3.9974111 6134.6092 0 0 -Loop time of 0.0318432 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 1000 487.34979 -3198.3697 0.19401776 90.283981 0.23468448 543 548 5.9965398 0.165 0 0 3.9974111 6134.6092 0 0 - 2000 522.93873 -3197.4748 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 -Loop time of 0.28388 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 2000 522.93873 -3197.4748 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 - 2057 522.93873 -3217.9192 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.15994166 0 0 4.0370436 10213.644 0 0 -Loop time of 0.0298612 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 2000 522.93873 -3197.4748 0.1540961 35.745265 0.24952495 120 131 5.9965398 0.1645 0 0 4.0370436 10213.644 0 0 - 3000 485.3853 -3198.0446 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 -Loop time of 0.278586 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 3000 485.3853 -3198.0446 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 - 3059 485.3853 -3217.9192 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.14220333 0 0 4.0370436 13331.739 0 0 -Loop time of 0.0294401 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 3000 485.3853 -3198.0446 0.081070047 6.563707 0.27460406 120 131 5.9965398 0.145 0 0 4.0370436 13331.739 0 0 - 4000 522.88476 -3199.0496 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17575 0 0 4.0370436 14355.723 0 0 -Loop time of 0.276319 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 4000 522.88476 -3199.0496 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17575 0 0 4.0370436 14355.723 0 0 - 4060 522.88476 -3217.9192 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17315271 0 0 4.0370436 14355.723 0 0 -Loop time of 0.0318875 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 4000 522.88476 -3199.0496 0.020170911 1.5970319 0.29388643 548 555 5.9965398 0.17575 0 0 4.0370436 14355.723 0 0 - 5000 462.24647 -3197.3076 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.1664 0 0 4.0370436 19342.466 0 0 -Loop time of 0.27626 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 5000 462.24647 -3197.3076 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.1664 0 0 4.0370436 19342.466 0 0 - 5054 462.24647 -3217.9192 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.16462208 0 0 4.0370436 19342.466 0 0 -Loop time of 0.028037 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 5000 462.24647 -3197.3076 0.11575138 14.679837 0.26299192 130 132 5.9965398 0.1664 0 0 4.0370436 19342.466 0 0 - 6000 463.33022 -3196.1897 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15583333 0 0 4.0370436 22854.021 0 0 -Loop time of 0.349943 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 6000 463.33022 -3196.1897 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15583333 0 0 4.0370436 22854.021 0 0 - 6054 463.33022 -3217.9192 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15444334 0 0 4.0370436 22854.021 0 0 -Loop time of 0.045652 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 6000 463.33022 -3196.1897 0.37378421 5855.6457 0.15072771 122 123 5.9965398 0.15583333 0 0 4.0370436 22854.021 0 0 - 7000 496.34089 -3198.1795 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14885714 0 0 4.1079381 27854.511 0 0 -Loop time of 0.325437 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 7000 496.34089 -3198.1795 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14885714 0 0 4.1079381 27854.511 0 0 - 7055 496.34089 -3217.9192 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14769667 0 0 4.1079381 27854.511 0 0 -Loop time of 0.0330945 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 7000 496.34089 -3198.1795 0.29031005 843.70994 0.19427864 547 552 5.9965398 0.14885714 0 0 4.1079381 27854.511 0 0 - 8000 468.63017 -3197.6685 0 1 0.31412476 275 556 5.9965398 0.14075 0.00175 0 4.1079381 31930.231 0 0 -Loop time of 0.315618 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 8000 468.63017 -3197.6685 0 1 0.31412476 275 556 5.9965398 0.14075 0.00175 0 4.1079381 31930.231 0 0 - 8056 468.63017 -3217.9192 0 1 0.31412476 275 556 5.9965398 0.1397716 0.0017378352 0 4.1079381 31930.231 0 0 -Loop time of 0.0316615 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 8000 468.63017 -3197.6685 0 1 0.31412476 275 556 5.9965398 0.14075 0.00175 0 4.1079381 31930.231 0 0 - 9000 467.53307 -3198.3982 0 1 0.3075376 543 544 5.9965398 0.14888889 0.0015555556 0 4.1079381 35292.432 0 0 -Loop time of 0.297179 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 9000 467.53307 -3198.3982 0 1 0.3075376 543 544 5.9965398 0.14888889 0.0015555556 0 4.1079381 35292.432 0 0 - 9051 467.53307 -3217.9192 0 1 0.3075376 543 544 5.9965398 0.14804994 0.0015467904 0 4.1079381 35292.432 0 0 -Loop time of 0.0277896 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 9000 467.53307 -3198.3982 0 1 0.3075376 543 544 5.9965398 0.14888889 0.0015555556 0 4.1079381 35292.432 0 0 - 10000 496.73768 -3197.9106 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.1531 0.0014 0 4.1079381 40303.236 0 0 -Loop time of 0.277951 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 10000 496.73768 -3197.9106 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.1531 0.0014 0 4.1079381 40303.236 0 0 - 10061 496.73768 -3217.9192 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.15217175 0.0013915118 0 4.1079381 40303.236 0 0 -Loop time of 0.0319217 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 10000 496.73768 -3197.9106 0.11921512 15.908682 0.26180389 543 548 5.9965398 0.1531 0.0014 0 4.1079381 40303.236 0 0 - 11000 526.76049 -3199.3263 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15945455 0.0012727273 0 4.1079381 42710.668 0 0 -Loop time of 0.275999 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 11000 526.76049 -3199.3263 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15945455 0.0012727273 0 4.1079381 42710.668 0 0 - 11058 526.76049 -3217.9192 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15861819 0.0012660517 0 4.1079381 42710.668 0 0 -Loop time of 0.0311032 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 11000 526.76049 -3199.3263 0.24399827 287.99939 0.21466325 408 419 5.9965398 0.15945455 0.0012727273 0 4.1079381 42710.668 0 0 - 12000 488.24107 -3198.2441 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.15558333 0.0011666667 0 4.1079381 47154.117 0 0 -Loop time of 0.274665 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 12000 488.24107 -3198.2441 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.15558333 0.0011666667 0 4.1079381 47154.117 0 0 - 12053 488.24107 -3217.9192 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.1548992 0.0011615365 0 4.1079381 47154.117 0 0 -Loop time of 0.0280858 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 12000 488.24107 -3198.2441 0.34073209 2719.0951 0.16931693 409 400 5.9965398 0.15558333 0.0011666667 0 4.1079381 47154.117 0 0 - 13000 467.87203 -3197.0681 0 1 0.32542353 275 556 5.9965398 0.14869231 0.0015384615 0 4.1079381 54700.864 0 0 -Loop time of 0.28023 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 13000 467.87203 -3197.0681 0 1 0.32542353 275 556 5.9965398 0.14869231 0.0015384615 0 4.1079381 54700.864 0 0 - 13055 467.87203 -3217.9192 0 1 0.32542353 275 556 5.9965398 0.14806588 0.0015319801 0 4.1079381 54700.864 0 0 -Loop time of 0.028371 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 13000 467.87203 -3197.0681 0 1 0.32542353 275 556 5.9965398 0.14869231 0.0015384615 0 4.1079381 54700.864 0 0 - 14000 494.97859 -3197.9767 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16885714 0.0014285714 0 4.1079381 55284.212 0 0 -Loop time of 0.388833 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 14000 494.97859 -3197.9767 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16885714 0.0014285714 0 4.1079381 55284.212 0 0 - 14059 494.97859 -3217.9192 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16814852 0.0014225763 0 4.1079381 55284.212 0 0 -Loop time of 0.049931 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 14000 494.97859 -3197.9767 0.061678009 4.1849114 0.2808878 544 555 5.9965398 0.16885714 0.0014285714 0 4.1079381 55284.212 0 0 - 15000 487.47593 -3196.3193 0 1 0.30681413 124 135 5.9965398 0.16526667 0.0013333333 0 4.1079381 58845.637 0 0 -Loop time of 0.335819 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 15000 487.47593 -3196.3193 0 1 0.30681413 124 135 5.9965398 0.16526667 0.0013333333 0 4.1079381 58845.637 0 0 - 15056 487.47593 -3217.9192 0 1 0.30681413 124 135 5.9965398 0.16465197 0.0013283741 0 4.1079381 58845.637 0 0 -Loop time of 0.0342811 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 15000 487.47593 -3196.3193 0 1 0.30681413 124 135 5.9965398 0.16526667 0.0013333333 0 4.1079381 58845.637 0 0 - 16000 514.29619 -3198.6976 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.160375 0.00125 0 4.1079381 65959.225 0 0 -Loop time of 0.329229 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 16000 514.29619 -3198.6976 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.160375 0.00125 0 4.1079381 65959.225 0 0 - 16057 514.29619 -3217.9192 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.15980569 0.0012455627 0 4.1079381 65959.225 0 0 -Loop time of 0.0350134 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 16000 514.29619 -3198.6976 0.15192442 33.988268 0.25030702 287 568 5.9965398 0.160375 0.00125 0 4.1079381 65959.225 0 0 - 17000 518.58789 -3197.5021 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16088235 0.0011764706 0 4.1079381 70525.413 0 0 -Loop time of 0.306954 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 17000 518.58789 -3197.5021 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16088235 0.0011764706 0 4.1079381 70525.413 0 0 - 17052 518.58789 -3217.9192 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16039174 0.0011728829 0 4.1079381 70525.413 0 0 -Loop time of 0.0273 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 17000 518.58789 -3197.5021 0.1333678 22.094631 0.25689258 116 123 5.9965398 0.16088235 0.0011764706 0 4.1079381 70525.413 0 0 - 18000 505.83228 -3198.9838 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15644444 0.0011111111 0 4.1079381 73252.823 0 0 -Loop time of 0.280026 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 18000 505.83228 -3198.9838 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15644444 0.0011111111 0 4.1079381 73252.823 0 0 - 18056 505.83228 -3217.9192 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15595924 0.001107665 0 4.1079381 73252.823 0 0 -Loop time of 0.0300361 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 18000 505.83228 -3198.9838 0.08205079 6.7148239 0.27428244 552 563 5.9965398 0.15644444 0.0011111111 0 4.1079381 73252.823 0 0 - 19000 527.41862 -3198.5008 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15589474 0.0010526316 0 4.1079381 75984.28 0 0 -Loop time of 0.274299 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 19000 527.41862 -3198.5008 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15589474 0.0010526316 0 4.1079381 75984.28 0 0 - 19052 527.41862 -3217.9192 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15546924 0.0010497586 0 4.1079381 75984.28 0 0 -Loop time of 0.0271357 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 19000 527.41862 -3198.5008 0.040305357 2.5483534 0.28765437 424 263 5.9965398 0.15589474 0.0010526316 0 4.1079381 75984.28 0 0 - 20000 451.64207 -3198.7796 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15125 0.001 0 4.1079381 81688.471 0 0 -Loop time of 0.275093 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 20000 451.64207 -3198.7796 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15125 0.001 0 4.1079381 81688.471 0 0 - 20053 451.64207 -3217.9192 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15085025 0.000997357 0 4.1079381 81688.471 0 0 -Loop time of 0.0279682 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 20000 451.64207 -3198.7796 0.047092391 2.9831142 0.28552298 570 403 5.9965398 0.15125 0.001 0 4.1079381 81688.471 0 0 - 21000 469.69339 -3200.6427 0 1 0.3308786 267 268 5.9965398 0.14852381 0.00095238095 0 4.1079381 87660.496 0 0 -Loop time of 0.274319 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 21000 469.69339 -3200.6427 0 1 0.3308786 267 268 5.9965398 0.14852381 0.00095238095 0 4.1079381 87660.496 0 0 - 21050 469.69339 -3217.9192 0 1 0.3308786 267 268 5.9965398 0.14817102 0.00095011876 0 4.1079381 87660.496 0 0 -Loop time of 0.0260295 on 4 procs for 50 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 21000 469.69339 -3200.6427 0 1 0.3308786 267 268 5.9965398 0.14852381 0.00095238095 0 4.1079381 87660.496 0 0 - 22000 473.26326 -3199.3284 0 1 0.31249141 544 555 5.9965398 0.14786364 0.00090909091 0 4.1079381 91920.285 0 0 -Loop time of 0.274912 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 22000 473.26326 -3199.3284 0 1 0.31249141 544 555 5.9965398 0.14786364 0.00090909091 0 4.1079381 91920.285 0 0 - 22054 473.26326 -3217.9192 0 1 0.31249141 544 555 5.9965398 0.14750159 0.00090686497 0 4.1079381 91920.285 0 0 -Loop time of 0.0287687 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 22000 473.26326 -3199.3284 0 1 0.31249141 544 555 5.9965398 0.14786364 0.00090909091 0 4.1079381 91920.285 0 0 - 23000 496.07543 -3198.2605 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15665217 0.0011304348 0 4.1079381 92558.536 0 0 -Loop time of 0.316591 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 23000 496.07543 -3198.2605 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15665217 0.0011304348 0 4.1079381 92558.536 0 0 - 23056 496.07543 -3217.9192 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15627169 0.0011276891 0 4.1079381 92558.536 0 0 -Loop time of 0.0309402 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 23000 496.07543 -3198.2605 0.30577111 1207.9075 0.18697914 572 403 5.9965398 0.15665217 0.0011304348 0 4.1079381 92558.536 0 0 - 24000 465.43821 -3199.468 0 1 0.31415739 543 544 5.9965398 0.15466667 0.0010833333 0 4.1079381 97530.178 0 0 -Loop time of 0.281169 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 24000 465.43821 -3199.468 0 1 0.31415739 543 544 5.9965398 0.15466667 0.0010833333 0 4.1079381 97530.178 0 0 - 24054 465.43821 -3217.9192 0 1 0.31415739 543 544 5.9965398 0.15431945 0.0010809013 0 4.1079381 97530.178 0 0 -Loop time of 0.0290642 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 24000 465.43821 -3199.468 0 1 0.31415739 543 544 5.9965398 0.15466667 0.0010833333 0 4.1079381 97530.178 0 0 - 25000 489.80528 -3200.439 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15368 0.00104 0 4.1079381 103216.01 0 0 -Loop time of 0.27509 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 25000 489.80528 -3200.439 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15368 0.00104 0 4.1079381 103216.01 0 0 - 25060 489.80528 -3217.9192 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15331205 0.00103751 0 4.1079381 103216.01 0 0 -Loop time of 0.0317346 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 25000 489.80528 -3200.439 0.25812453 399.74019 0.20865662 543 544 5.9965398 0.15368 0.00104 0 4.1079381 103216.01 0 0 - 26000 454.33199 -3197.9264 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15788462 0.001 0 4.1079381 106857.47 0 0 -Loop time of 0.27335 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 26000 454.33199 -3197.9264 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15788462 0.001 0 4.1079381 106857.47 0 0 - 26053 454.33199 -3217.9192 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15756343 0.00099796569 0 4.1079381 106857.47 0 0 -Loop time of 0.0280918 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 26000 454.33199 -3197.9264 0.15449017 36.073692 0.24938278 283 272 5.9965398 0.15788462 0.001 0 4.1079381 106857.47 0 0 - 27000 493.26662 -3198.8515 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15388889 0.00096296296 0 4.1079381 114287.4 0 0 -Loop time of 0.275087 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 27000 493.26662 -3198.8515 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15388889 0.00096296296 0 4.1079381 114287.4 0 0 - 27056 493.26662 -3217.9192 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15357037 0.00096096984 0 4.1079381 114287.4 0 0 -Loop time of 0.0291138 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 27000 493.26662 -3198.8515 0.17523126 58.378293 0.24178166 260 271 5.9965398 0.15388889 0.00096296296 0 4.1079381 114287.4 0 0 - 28000 516.59709 -3198.7939 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15278571 0.00092857143 0 4.1079381 117735.24 0 0 -Loop time of 0.275233 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 28000 516.59709 -3198.7939 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15278571 0.00092857143 0 4.1079381 117735.24 0 0 - 28054 516.59709 -3217.9192 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15249162 0.00092678406 0 4.1079381 117735.24 0 0 -Loop time of 0.0280442 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 28000 516.59709 -3198.7939 0.017083929 1.486614 0.29483028 543 548 5.9965398 0.15278571 0.00092857143 0 4.1079381 117735.24 0 0 - 29000 498.78313 -3197.7551 0 1 0.43523955 543 544 5.9965398 0.15648276 0.00089655172 0 4.3557073 122569.32 0 0 -Loop time of 0.276333 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 29000 498.78313 -3197.7551 0 1 0.43523955 543 544 5.9965398 0.15648276 0.00089655172 0 4.3557073 122569.32 0 0 - 29059 498.78313 -3217.9192 0 1 0.43523955 543 544 5.9965398 0.15616504 0.00089473141 0 4.3557073 122569.32 0 0 -Loop time of 0.0308874 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 29000 498.78313 -3197.7551 0 1 0.43523955 543 544 5.9965398 0.15648276 0.00089655172 0 4.3557073 122569.32 0 0 - 30000 466.86137 -3199.5233 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15756667 0.00086666667 0 4.3557073 127229.34 0 0 -Loop time of 0.276663 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 30000 466.86137 -3199.5233 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15756667 0.00086666667 0 4.3557073 127229.34 0 0 - 30059 466.86137 -3217.9192 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15725739 0.00086496557 0 4.3557073 127229.34 0 0 -Loop time of 0.0316901 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 30000 466.86137 -3199.5233 0.23621441 240.39961 0.21790229 126 127 5.9965398 0.15756667 0.00086666667 0 4.3557073 127229.34 0 0 - 31000 471.12992 -3199.7598 0 1 0.30984418 567 572 5.9965398 0.15541935 0.00087096774 0 4.3557073 131258.9 0 0 -Loop time of 0.284434 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 31000 471.12992 -3199.7598 0 1 0.30984418 567 572 5.9965398 0.15541935 0.00087096774 0 4.3557073 131258.9 0 0 - 31053 471.12992 -3217.9192 0 1 0.30984418 567 572 5.9965398 0.15515409 0.00086948121 0 4.3557073 131258.9 0 0 -Loop time of 0.0288937 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 31000 471.12992 -3199.7598 0 1 0.30984418 567 572 5.9965398 0.15541935 0.00087096774 0 4.3557073 131258.9 0 0 - 32000 510.4372 -3198.4263 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.15328125 0.00084375 0 4.3557073 136077.46 0 0 -Loop time of 0.28104 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 32000 510.4372 -3198.4263 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.15328125 0.00084375 0 4.3557073 136077.46 0 0 - 32057 510.4372 -3217.9192 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.1530087 0.00084224974 0 4.3557073 136077.46 0 0 -Loop time of 0.0306076 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 32000 510.4372 -3198.4263 0.38770138 8088.2308 0.14217507 511 546 5.9965398 0.15328125 0.00084375 0 4.3557073 136077.46 0 0 - 33000 517.9664 -3198.8477 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.15212121 0.00081818182 0 4.3557073 140653.16 0 0 -Loop time of 0.283846 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 33000 517.9664 -3198.8477 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.15212121 0.00081818182 0 4.3557073 140653.16 0 0 - 33055 517.9664 -3217.9192 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.1518681 0.00081682045 0 4.3557073 140653.16 0 0 -Loop time of 0.0292696 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 33000 517.9664 -3198.8477 0.065094278 4.5302347 0.27979105 136 255 5.9965398 0.15212121 0.00081818182 0 4.3557073 140653.16 0 0 - 34000 539.21923 -3197.9619 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15088235 0.00079411765 0 4.3557073 146106.36 0 0 -Loop time of 0.289097 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 34000 539.21923 -3197.9619 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15088235 0.00079411765 0 4.3557073 146106.36 0 0 - 34053 539.21923 -3217.9192 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15064752 0.00079288168 0 4.3557073 146106.36 0 0 -Loop time of 0.0301806 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 34000 539.21923 -3197.9619 0.10137745 10.515709 0.26786575 119 400 5.9965398 0.15088235 0.00079411765 0 4.3557073 146106.36 0 0 - 35000 495.28481 -3198.2101 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14882857 0.00077142857 0 4.3557073 152132.21 0 0 -Loop time of 0.353728 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 35000 495.28481 -3198.2101 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14882857 0.00077142857 0 4.3557073 152132.21 0 0 - 35061 495.28481 -3217.9192 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14856964 0.00077008642 0 4.3557073 152132.21 0 0 -Loop time of 0.0376461 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 35000 495.28481 -3198.2101 0.03728079 2.3756005 0.28859913 543 544 5.9965398 0.14882857 0.00077142857 0 4.3557073 152132.21 0 0 - 36000 522.02047 -3197.5464 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14975 0.00075 0 4.3557073 155779.35 0 0 -Loop time of 0.280524 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 36000 522.02047 -3197.5464 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14975 0.00075 0 4.3557073 155779.35 0 0 - 36058 522.02047 -3217.9192 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14950912 0.00074879361 0 4.3557073 155779.35 0 0 -Loop time of 0.0309134 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 36000 522.02047 -3197.5464 0.023049198 1.7073613 0.29300366 132 139 5.9965398 0.14975 0.00075 0 4.3557073 155779.35 0 0 - 37000 493.66881 -3198.2972 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14783784 0.00072972973 0 4.3557073 159446.9 0 0 -Loop time of 0.269231 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 37000 493.66881 -3198.2972 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14783784 0.00072972973 0 4.3557073 159446.9 0 0 - 37055 493.66881 -3217.9192 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14761841 0.00072864661 0 4.3557073 159446.9 0 0 -Loop time of 0.0280798 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 37000 493.66881 -3198.2972 0.29065621 850.51576 0.19411822 110 121 5.9965398 0.14783784 0.00072972973 0 4.3557073 159446.9 0 0 - 38000 471.56021 -3200.0689 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.1505 0.00071052632 0 4.3557073 161793.64 0 0 -Loop time of 0.272717 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 38000 471.56021 -3200.0689 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.1505 0.00071052632 0 4.3557073 161793.64 0 0 - 38050 471.56021 -3217.9192 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.15030223 0.00070959264 0 4.3557073 161793.64 0 0 -Loop time of 0.0257647 on 4 procs for 50 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 38000 471.56021 -3200.0689 0.21390468 143.23918 0.22692985 546 559 5.9965398 0.1505 0.00071052632 0 4.3557073 161793.64 0 0 - 39000 488.60708 -3198.2279 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.14884615 0.00069230769 0 4.3557073 167145.63 0 0 -Loop time of 0.269089 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 39000 488.60708 -3198.2279 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.14884615 0.00069230769 0 4.3557073 167145.63 0 0 - 39062 488.60708 -3217.9192 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.1486099 0.00069120885 0 4.3557073 167145.63 0 0 -Loop time of 0.031392 on 4 procs for 62 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 39000 488.60708 -3198.2279 0.29546108 950.85261 0.19187758 410 412 5.9965398 0.14884615 0.00069230769 0 4.3557073 167145.63 0 0 - 40000 507.73002 -3196.8491 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15095 0.000675 0 4.3557073 171194.28 0 0 -Loop time of 0.272165 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 40000 507.73002 -3196.8491 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15095 0.000675 0 4.3557073 171194.28 0 0 - 40064 507.73002 -3217.9192 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15070887 0.00067392173 0 4.3557073 171194.28 0 0 -Loop time of 0.0340878 on 4 procs for 64 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 40000 507.73002 -3196.8491 0.012490865 1.3362947 0.29622904 543 544 5.9965398 0.15095 0.000675 0 4.3557073 171194.28 0 0 - 41000 479.11448 -3200.241 0 1 0.94094448 542 544 5.9965398 0.16480488 0.00065853659 0 5.4178316 171224.32 0 0 -Loop time of 0.276958 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 41000 479.11448 -3200.241 0 1 0.94094448 542 544 5.9965398 0.16480488 0.00065853659 0 5.4178316 171224.32 0 0 - 41055 479.11448 -3217.9192 0 1 0.94094448 542 544 5.9965398 0.16458409 0.00065765437 0 5.4178316 171224.32 0 0 -Loop time of 0.0284102 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 41000 479.11448 -3200.241 0.31626598 1541.0515 0.18185743 398 404 5.9965398 0.16480488 0.00065853659 2.3326665 5.4178316 171224.32 1 2 - 42000 495.84675 -3198.6432 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.1692381 0.0011190476 2.3326665 5.4178316 174484.67 1 2 -Loop time of 0.271138 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 42000 495.84675 -3198.6432 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.1692381 0.0011190476 2.3326665 5.4178316 174484.67 1 2 - 42056 495.84675 -3217.9192 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.16901274 0.0011175575 2.3326665 5.4178316 174484.67 1 2 -Loop time of 0.02821 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 42000 495.84675 -3198.6432 0.1729929 55.422961 0.24261343 275 264 5.9965398 0.1692381 0.0011190476 2.3326665 5.4178316 174484.67 1 2 - 43000 533.30453 -3198.6415 0 1 0.34377427 263 577 5.9965398 0.17646512 0.0010930233 2.3326665 5.4178316 175038.14 1 2 -Loop time of 0.271924 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 43000 533.30453 -3198.6415 0 1 0.34377427 263 577 5.9965398 0.17646512 0.0010930233 2.3326665 5.4178316 175038.14 1 2 - 43054 533.30453 -3217.9192 0 1 0.34377427 263 577 5.9965398 0.17624379 0.0010916523 2.3326665 5.4178316 175038.14 1 2 -Loop time of 0.028114 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 43000 533.30453 -3198.6415 0 1 0.34377427 263 577 5.9965398 0.17646512 0.0010930233 2.3326665 5.4178316 175038.14 1 2 - 44000 497.19886 -3199.3252 0 1 0.32411085 262 264 5.9965398 0.17947727 0.0010681818 2.3326665 5.4178316 175732.69 1 2 -Loop time of 0.278251 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 44000 497.19886 -3199.3252 0 1 0.32411085 262 264 5.9965398 0.17947727 0.0010681818 2.3326665 5.4178316 175732.69 1 2 - 44056 497.19886 -3217.9192 0 1 0.32411085 262 264 5.9965398 0.17924914 0.001066824 2.3326665 5.4178316 175732.69 1 2 -Loop time of 0.031158 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 44000 497.19886 -3199.3252 0 1 0.32411085 262 264 5.9965398 0.17947727 0.0010681818 2.3326665 5.4178316 175732.69 1 2 - 45000 501.66497 -3198.3133 0 1 0.89133337 262 264 5.9965398 0.18806667 0.0010444444 2.3326665 5.4178316 175885.32 1 2 -Loop time of 0.272196 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 45000 501.66497 -3198.3133 0 1 0.89133337 262 264 5.9965398 0.18806667 0.0010444444 2.3326665 5.4178316 175885.32 1 2 - 45053 501.66497 -3217.9192 0 1 0.89133337 262 264 5.9965398 0.18784543 0.0010432158 2.3326665 5.4178316 175885.32 1 2 -Loop time of 0.0270572 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 45000 501.66497 -3198.3133 0.31380779 1455.5922 0.18306993 549 547 5.9965398 0.18806667 0.0010444444 2.332667 5.4178316 175885.32 2 4 - 46000 512.99827 -3198.7869 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18545652 0.0010217391 2.332667 5.4178316 180703.66 2 4 -Loop time of 0.270344 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 46000 512.99827 -3198.7869 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18545652 0.0010217391 2.332667 5.4178316 180703.66 2 4 - 46058 512.99827 -3217.9192 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18522298 0.0010204525 2.332667 5.4178316 180703.66 2 4 -Loop time of 0.0301486 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 46000 512.99827 -3198.7869 0.30973921 1324.4339 0.18505929 547 552 5.9965398 0.18545652 0.0010217391 2.332667 5.4178316 180703.66 2 4 - 47000 508.06284 -3198.0819 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18404255 0.001 2.332667 5.4178316 186245.92 2 4 -Loop time of 0.272036 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 47000 508.06284 -3198.0819 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18404255 0.001 2.332667 5.4178316 186245.92 2 4 - 47062 508.06284 -3217.9192 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18380009 0.00099868259 2.332667 5.4178316 186245.92 2 4 -Loop time of 0.0319475 on 4 procs for 62 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 47000 508.06284 -3198.0819 0.17828926 62.67216 0.24064067 271 544 5.9965398 0.18404255 0.001 2.332667 5.4178316 186245.92 2 4 - 48000 512.83356 -3200.0643 0 1 0.96810224 258 544 5.9965398 0.1921875 0.00097916667 2.332667 5.5485401 188226.87 2 4 -Loop time of 0.271987 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 48000 512.83356 -3200.0643 0 1 0.96810224 258 544 5.9965398 0.1921875 0.00097916667 2.332667 5.5485401 188226.87 2 4 - 48051 512.83356 -3217.9192 0 1 0.96810224 258 544 5.9965398 0.19198352 0.00097812741 2.332667 5.5485401 188226.87 2 4 -Loop time of 0.0269855 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 48000 512.83356 -3200.0643 0.36239559 4495.5483 0.15738105 280 407 5.9965398 0.1921875 0.00097916667 2.332667 5.5485401 188226.87 3 6 - 49000 490.9639 -3198.6936 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18993878 0.00095918367 2.332667 5.5485401 191519.1 3 6 -Loop time of 0.267575 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 49000 490.9639 -3198.6936 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18993878 0.00095918367 2.332667 5.5485401 191519.1 3 6 - 49054 490.9639 -3217.9192 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18972969 0.00095812778 2.332667 5.5485401 191519.1 3 6 -Loop time of 0.027882 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 49000 490.9639 -3198.6936 0.21113624 134.32512 0.22802517 114 115 5.9965398 0.18993878 0.00095918367 2.332667 5.5485401 191519.1 3 6 - 50000 502.62206 -3199.7905 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.1885 0.00094 2.332667 5.5485401 195910.67 3 6 -Loop time of 0.270223 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 50000 502.62206 -3199.7905 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.1885 0.00094 2.332667 5.5485401 195910.67 3 6 - 50059 502.62206 -3217.9192 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.18827783 0.00093889211 2.332667 5.5485401 195910.67 3 6 -Loop time of 0.0310777 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 50000 502.62206 -3199.7905 0.22799901 198.66723 0.22126947 119 400 5.9965398 0.1885 0.00094 2.332667 5.5485401 195910.67 3 6 - 51000 508.29336 -3198.9059 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18907843 0.00092156863 2.332667 5.5485401 199067.94 3 6 -Loop time of 0.271223 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 51000 508.29336 -3198.9059 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18907843 0.00092156863 2.332667 5.5485401 199067.94 3 6 - 51055 508.29336 -3217.9192 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18887474 0.00092057585 2.332667 5.5485401 199067.94 3 6 -Loop time of 0.0279394 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 51000 508.29336 -3198.9059 0.14109933 26.437299 0.25416947 264 275 5.9965398 0.18907843 0.00092156863 2.332667 5.5485401 199067.94 3 6 - 52000 506.84322 -3198.7391 0 1 0.35895473 264 275 5.9965398 0.19369231 0.00090384615 2.332667 5.5485401 199119.85 3 6 -Loop time of 0.269166 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 52000 506.84322 -3198.7391 0 1 0.35895473 264 275 5.9965398 0.19369231 0.00090384615 2.332667 5.5485401 199119.85 3 6 - 52061 506.84322 -3217.9192 0 1 0.35895473 264 275 5.9965398 0.19346536 0.00090278712 2.332667 5.5485401 199119.85 3 6 -Loop time of 0.0310147 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 52000 506.84322 -3198.7391 0 1 0.35895473 264 275 5.9965398 0.19369231 0.00090384615 2.332667 5.5485401 199119.85 3 6 - 53000 477.74415 -3199.3706 0 1 0.31797782 264 275 5.9965398 0.1960566 0.00088679245 2.332667 5.5485401 200597.61 3 6 -Loop time of 0.270989 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 53000 477.74415 -3199.3706 0 1 0.31797782 264 275 5.9965398 0.1960566 0.00088679245 2.332667 5.5485401 200597.61 3 6 - 53056 477.74415 -3217.9192 0 1 0.31797782 264 275 5.9965398 0.19584967 0.00088585645 2.332667 5.5485401 200597.61 3 6 -Loop time of 0.02994 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 53000 477.74415 -3199.3706 0 1 0.31797782 264 275 5.9965398 0.1960566 0.00088679245 2.332667 5.5485401 200597.61 3 6 - 54000 467.64603 -3198.6476 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19614815 0.00087037037 2.332667 5.5485401 203111.2 3 6 -Loop time of 0.273062 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 54000 467.64603 -3198.6476 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19614815 0.00087037037 2.332667 5.5485401 203111.2 3 6 - 54051 467.64603 -3217.9192 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19596307 0.00086954913 2.332667 5.5485401 203111.2 3 6 -Loop time of 0.0263515 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 54000 467.64603 -3198.6476 0.12868765 19.820426 0.25852702 575 280 5.9965398 0.19614815 0.00087037037 2.332667 5.5485401 203111.2 3 6 - 55000 504.56378 -3198.2318 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.1934 0.00085454545 2.332667 5.5485401 209967.08 3 6 -Loop time of 0.27205 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 55000 504.56378 -3198.2318 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.1934 0.00085454545 2.332667 5.5485401 209967.08 3 6 - 55057 504.56378 -3217.9192 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.19319977 0.00085366075 2.332667 5.5485401 209967.08 3 6 -Loop time of 0.0298902 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 55000 504.56378 -3198.2318 0.01979034 1.582988 0.29400296 556 567 5.9965398 0.1934 0.00085454545 2.332667 5.5485401 209967.08 3 6 - 56000 564.45428 -3198.7813 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19246429 0.00083928571 2.332667 5.5485401 215831.27 3 6 -Loop time of 0.270962 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 56000 564.45428 -3198.7813 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19246429 0.00083928571 2.332667 5.5485401 215831.27 3 6 - 56052 564.45428 -3217.9192 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19228573 0.0008385071 2.332667 5.5485401 215831.27 3 6 -Loop time of 0.0278887 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 56000 564.45428 -3198.7813 0.20223936 109.26492 0.23151007 78 91 5.9965398 0.19246429 0.00083928571 2.332667 5.5485401 215831.27 3 6 - 57000 515.72168 -3198.6584 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19210526 0.0008245614 2.332667 5.5485401 222695.11 3 6 -Loop time of 0.276217 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 57000 515.72168 -3198.6584 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19210526 0.0008245614 2.332667 5.5485401 222695.11 3 6 - 57059 515.72168 -3217.9192 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19190662 0.00082370879 2.332667 5.5485401 222695.11 3 6 -Loop time of 0.0303024 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 57000 515.72168 -3198.6584 0.31159686 1382.7848 0.18415364 544 577 5.9965398 0.19210526 0.0008245614 2.332667 5.5485401 222695.11 3 6 - 58000 493.40021 -3198.8621 0 1 0.30931038 275 577 5.9965398 0.18989655 0.00081034483 2.332667 5.5485401 225894.02 3 6 -Loop time of 0.272211 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 58000 493.40021 -3198.8621 0 1 0.30931038 275 577 5.9965398 0.18989655 0.00081034483 2.332667 5.5485401 225894.02 3 6 - 58055 493.40021 -3217.9192 0 1 0.30931038 275 577 5.9965398 0.18971665 0.00080957713 2.332667 5.5485401 225894.02 3 6 -Loop time of 0.029048 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 58000 493.40021 -3198.8621 0 1 0.30931038 275 577 5.9965398 0.18989655 0.00081034483 2.332667 5.5485401 225894.02 3 6 - 59000 459.13337 -3198.423 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.189 0.00079661017 2.332667 5.5485401 232785.62 3 6 -Loop time of 0.274027 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 59000 459.13337 -3198.423 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.189 0.00079661017 2.332667 5.5485401 232785.62 3 6 - 59052 459.13337 -3217.9192 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.18883357 0.00079590869 2.332667 5.5485401 232785.62 3 6 -Loop time of 0.0262677 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 59000 459.13337 -3198.423 0.32299123 1801.3772 0.17849812 117 288 5.9965398 0.189 0.00079661017 2.332667 5.5485401 232785.62 3 6 - 60000 491.26878 -3198.9291 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.18678333 0.00078333333 2.332667 5.5485401 236949.88 3 6 -Loop time of 0.277467 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 60000 491.26878 -3198.9291 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.18678333 0.00078333333 2.332667 5.5485401 236949.88 3 6 - 60051 491.26878 -3217.9192 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.1866247 0.00078266807 2.332667 5.5485401 236949.88 3 6 -Loop time of 0.0262483 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 60000 491.26878 -3198.9291 0.28012983 666.16416 0.19893876 560 567 5.9965398 0.18678333 0.00078333333 2.332667 5.5485401 236949.88 3 6 - 61000 469.65564 -3198.3735 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18445902 0.0007704918 2.332667 5.5485401 245720.88 3 6 -Loop time of 0.273261 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 61000 469.65564 -3198.3735 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18445902 0.0007704918 2.332667 5.5485401 245720.88 3 6 - 61053 469.65564 -3217.9192 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18429889 0.00076982294 2.332667 5.5485401 245720.88 3 6 -Loop time of 0.0271676 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 61000 469.65564 -3198.3735 0.086199081 7.3934564 0.27291787 562 564 5.9965398 0.18445902 0.0007704918 2.332667 5.5485401 245720.88 3 6 - 62000 520.14843 -3198.5458 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18312903 0.00075806452 2.332667 5.5485401 250136.37 3 6 -Loop time of 0.274032 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 62000 520.14843 -3198.5458 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18312903 0.00075806452 2.332667 5.5485401 250136.37 3 6 - 62056 520.14843 -3217.9192 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18296377 0.00075738043 2.332667 5.5485401 250136.37 3 6 -Loop time of 0.028944 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 62000 520.14843 -3198.5458 0.35275062 3593.8982 0.16280322 116 123 5.9965398 0.18312903 0.00075806452 2.332667 5.5485401 250136.37 3 6 - 63000 506.90141 -3196.9575 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18190476 0.00074603175 2.332667 5.5485401 257004.48 3 6 -Loop time of 0.275961 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 63000 506.90141 -3196.9575 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18190476 0.00074603175 2.332667 5.5485401 257004.48 3 6 - 63059 506.90141 -3217.9192 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18173457 0.00074533374 2.332667 5.5485401 257004.48 3 6 -Loop time of 0.0309695 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 63000 506.90141 -3196.9575 0.019630501 1.5771264 0.29405188 577 555 5.9965398 0.18190476 0.00074603175 2.332667 5.5485401 257004.48 3 6 - 64000 435.29185 -3197.3025 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18060937 0.000734375 2.332667 5.5485401 261196.79 3 6 -Loop time of 0.277091 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 64000 435.29185 -3197.3025 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18060937 0.000734375 2.332667 5.5485401 261196.79 3 6 - 64053 435.29185 -3217.9192 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18045993 0.00073376735 2.332667 5.5485401 261196.79 3 6 -Loop time of 0.0271819 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 64000 435.29185 -3197.3025 0.08981574 8.0408468 0.27172259 266 267 5.9965398 0.18060937 0.000734375 2.332667 5.5485401 261196.79 3 6 - 65000 484.45338 -3198.1013 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17955385 0.00072307692 2.332667 5.5485401 267611.45 3 6 -Loop time of 0.274965 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 65000 484.45338 -3198.1013 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17955385 0.00072307692 2.332667 5.5485401 267611.45 3 6 - 65053 484.45338 -3217.9192 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17940756 0.00072248782 2.332667 5.5485401 267611.45 3 6 -Loop time of 0.0277953 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 65000 484.45338 -3198.1013 0.27900382 648.98038 0.19944752 85 87 5.9965398 0.17955385 0.00072307692 2.332667 5.5485401 267611.45 3 6 - 66000 497.23553 -3199.036 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17804545 0.00071212121 2.332667 5.5485401 274383.49 3 6 -Loop time of 0.273037 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 66000 497.23553 -3199.036 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17804545 0.00071212121 2.332667 5.5485401 274383.49 3 6 - 66058 497.23553 -3217.9192 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17788913 0.00071149596 2.332667 5.5485401 274383.49 3 6 -Loop time of 0.0307388 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 66000 497.23553 -3199.036 0.25525209 373.95984 0.20989193 412 411 5.9965398 0.17804545 0.00071212121 2.332667 5.5485401 274383.49 3 6 - 67000 488.34684 -3198.7152 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.17935821 0.00070149254 2.332667 5.5485401 274635.62 3 6 -Loop time of 0.277291 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 67000 488.34684 -3198.7152 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.17935821 0.00070149254 2.332667 5.5485401 274635.62 3 6 - 67055 488.34684 -3217.9192 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.1792111 0.00070091716 2.332667 5.5485401 274635.62 3 6 -Loop time of 0.0298107 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 67000 488.34684 -3198.7152 0.27967841 659.2212 0.19914288 264 275 5.9965398 0.17935821 0.00070149254 2.332667 5.5485401 274635.62 3 6 - 68000 547.06201 -3198.7151 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17882353 0.00069117647 2.332667 5.5485401 277575.99 3 6 -Loop time of 0.278847 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 68000 547.06201 -3198.7151 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17882353 0.00069117647 2.332667 5.5485401 277575.99 3 6 - 68060 547.06201 -3217.9192 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17866588 0.00069056715 2.332667 5.5485401 277575.99 3 6 -Loop time of 0.0320448 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 68000 547.06201 -3198.7151 0.11427629 14.185774 0.26349624 261 263 5.9965398 0.17882353 0.00069117647 2.332667 5.5485401 277575.99 3 6 - 69000 508.94771 -3198.9475 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18095652 0.00068115942 2.332667 5.5485401 279847.52 3 6 -Loop time of 0.276989 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 69000 508.94771 -3198.9475 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18095652 0.00068115942 2.332667 5.5485401 279847.52 3 6 - 69056 508.94771 -3217.9192 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18080978 0.00068060704 2.332667 5.5485401 279847.52 3 6 -Loop time of 0.0288935 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 69000 508.94771 -3198.9475 0.10069537 10.350552 0.26809482 264 275 5.9965398 0.18095652 0.00068115942 2.332667 5.5485401 279847.52 3 6 - 70000 499.92534 -3198.5636 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18142857 0.00072857143 2.332667 5.5485401 281504.52 3 6 -Loop time of 0.277847 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 70000 499.92534 -3198.5636 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18142857 0.00072857143 2.332667 5.5485401 281504.52 3 6 - 70054 499.92534 -3217.9192 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18128872 0.00072800982 2.332667 5.5485401 281504.52 3 6 -Loop time of 0.028778 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 70000 499.92534 -3198.5636 0.3528879 3605.3669 0.16272731 283 288 5.9965398 0.18142857 0.00072857143 2.332667 5.5485401 281504.52 3 6 - 71000 506.70688 -3197.313 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18050704 0.00071830986 2.332667 5.5485401 286003.61 3 6 -Loop time of 0.277017 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 71000 506.70688 -3197.313 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18050704 0.00071830986 2.332667 5.5485401 286003.61 3 6 - 71059 506.70688 -3217.9192 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18035717 0.00071771345 2.332667 5.5485401 286003.61 3 6 -Loop time of 0.0308528 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 71000 506.70688 -3197.313 0.082678879 6.813425 0.27407627 541 543 5.9965398 0.18050704 0.00071830986 2.332667 5.5485401 286003.61 3 6 - 72000 464.23294 -3197.7357 0 1 0.31542276 275 577 5.9965398 0.18266667 0.00070833333 2.332667 5.5485401 286734.83 3 6 -Loop time of 0.277141 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 72000 464.23294 -3197.7357 0 1 0.31542276 275 577 5.9965398 0.18266667 0.00070833333 2.332667 5.5485401 286734.83 3 6 - 72053 464.23294 -3217.9192 0 1 0.31542276 275 577 5.9965398 0.1825323 0.0007078123 2.332667 5.5485401 286734.83 3 6 -Loop time of 0.0284171 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 72000 464.23294 -3197.7357 0 1 0.31542276 275 577 5.9965398 0.18266667 0.00070833333 2.332667 5.5485401 286734.83 3 6 - 73000 529.30216 -3198.1231 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18394521 0.00069863014 2.332667 5.5485401 287872.93 3 6 -Loop time of 0.278715 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 73000 529.30216 -3198.1231 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18394521 0.00069863014 2.332667 5.5485401 287872.93 3 6 - 73054 529.30216 -3217.9192 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18380924 0.00069811372 2.332667 5.5485401 287872.93 3 6 -Loop time of 0.0280678 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 73000 529.30216 -3198.1231 0.1005148 10.307265 0.26815543 411 416 5.9965398 0.18394521 0.00069863014 2.332667 5.5485401 287872.93 3 6 - 74000 490.65557 -3199.6766 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18322973 0.00068918919 2.332667 5.5485401 294766.16 3 6 -Loop time of 0.274991 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 74000 490.65557 -3199.6766 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18322973 0.00068918919 2.332667 5.5485401 294766.16 3 6 - 74055 490.65557 -3217.9192 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18309365 0.00068867733 2.332667 5.5485401 294766.16 3 6 -Loop time of 0.0289814 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 74000 490.65557 -3199.6766 0.14904687 31.792497 0.25133954 111 116 5.9965398 0.18322973 0.00068918919 2.332667 5.5485401 294766.16 3 6 - 75000 475.22638 -3198.1558 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18212 0.00073333333 2.332667 5.5485401 302150.54 3 6 -Loop time of 0.273758 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 75000 475.22638 -3198.1558 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18212 0.00073333333 2.332667 5.5485401 302150.54 3 6 - 75053 475.22638 -3217.9192 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18199139 0.00073281548 2.332667 5.5485401 302150.54 3 6 -Loop time of 0.0272248 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 75000 475.22638 -3198.1558 0.37341486 5805.6632 0.15094809 563 564 5.9965398 0.18212 0.00073333333 2.332667 5.5485401 302150.54 3 6 - 76000 523.91803 -3198.8966 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18286842 0.00072368421 2.332667 5.5485401 304160.3 3 6 -Loop time of 0.272244 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 76000 523.91803 -3198.8966 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18286842 0.00072368421 2.332667 5.5485401 304160.3 3 6 - 76058 523.91803 -3217.9192 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18272897 0.00072313235 2.332667 5.5485401 304160.3 3 6 -Loop time of 0.0292178 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 76000 523.91803 -3198.8966 0.038679316 2.4539737 0.28816267 263 264 5.9965398 0.18286842 0.00072368421 2.332667 5.5485401 304160.3 3 6 - 77000 511.16512 -3199.1926 0 1 0.31251901 264 275 5.9965398 0.18790909 0.00071428571 2.332667 5.5485401 304174.43 3 6 -Loop time of 0.276803 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 77000 511.16512 -3199.1926 0 1 0.31251901 264 275 5.9965398 0.18790909 0.00071428571 2.332667 5.5485401 304174.43 3 6 - 77059 511.16512 -3217.9192 0 1 0.31251901 264 275 5.9965398 0.18776522 0.00071373882 2.332667 5.5485401 304174.43 3 6 -Loop time of 0.0309293 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 77000 511.16512 -3199.1926 0 1 0.31251901 264 275 5.9965398 0.18790909 0.00071428571 2.332667 5.5485401 304174.43 3 6 - 78000 554.58169 -3199.0107 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19037179 0.00094871795 2.332667 5.5485401 304438.98 3 6 -Loop time of 0.277125 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 78000 554.58169 -3199.0107 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19037179 0.00094871795 2.332667 5.5485401 304438.98 3 6 - 78062 554.58169 -3217.9192 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19022059 0.00094796444 2.332667 5.5485401 304438.98 3 6 -Loop time of 0.032167 on 4 procs for 62 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 78000 554.58169 -3199.0107 0.022175428 1.6730858 0.29327193 263 264 5.9965398 0.19037179 0.00094871795 2.332667 5.5485401 304438.98 3 6 - 79000 523.97176 -3198.2366 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.19017722 0.00093670886 2.332667 5.5485401 306076.23 3 6 -Loop time of 0.27817 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 79000 523.97176 -3198.2366 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.19017722 0.00093670886 2.332667 5.5485401 306076.23 3 6 - 79057 523.97176 -3217.9192 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.1900401 0.00093603349 2.332667 5.5485401 306076.23 3 6 -Loop time of 0.0299338 on 4 procs for 57 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 79000 523.97176 -3198.2366 0.1672356 48.490735 0.24473985 556 567 5.9965398 0.19017722 0.00093670886 2.332667 5.5485401 306076.23 3 6 - 80000 479.09781 -3197.6134 0 1 0.30854872 263 577 5.9965398 0.1902125 0.000925 2.332667 5.5485401 308522.09 3 6 -Loop time of 0.277236 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 80000 479.09781 -3197.6134 0 1 0.30854872 263 577 5.9965398 0.1902125 0.000925 2.332667 5.5485401 308522.09 3 6 - 80059 479.09781 -3217.9192 0 1 0.30854872 263 577 5.9965398 0.19007232 0.00092431832 2.332667 5.5485401 308522.09 3 6 -Loop time of 0.0311648 on 4 procs for 59 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 80000 479.09781 -3197.6134 0 1 0.30854872 263 577 5.9965398 0.1902125 0.000925 2.332667 5.5485401 308522.09 3 6 - 81000 517.52613 -3198.2236 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18996296 0.00091358025 2.332667 5.5485401 311171.12 3 6 -Loop time of 0.277146 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 81000 517.52613 -3198.2236 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18996296 0.00091358025 2.332667 5.5485401 311171.12 3 6 - 81056 517.52613 -3217.9192 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18983172 0.00091294907 2.332667 5.5485401 311171.12 3 6 -Loop time of 0.0298678 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 81000 517.52613 -3198.2236 0.29863857 1023.6251 0.19038135 254 256 5.9965398 0.18996296 0.00091358025 2.332667 5.5485401 311171.12 3 6 - 82000 503.95678 -3197.7481 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18862195 0.0010365854 2.332667 5.5485401 315319.38 3 6 -Loop time of 0.276186 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 82000 503.95678 -3197.7481 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18862195 0.0010365854 2.332667 5.5485401 315319.38 3 6 - 82055 503.95678 -3217.9192 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18849552 0.0010358906 2.332667 5.5485401 315319.38 3 6 -Loop time of 0.0282569 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 82000 503.95678 -3197.7481 0.091495497 8.3605139 0.27116565 263 264 5.9965398 0.18862195 0.0010365854 2.332667 5.5485401 315319.38 3 6 - 83000 537.67639 -3197.6886 0 1 0.32414276 263 264 5.9965398 0.1896988 0.0010240964 2.332667 5.5485401 316613.84 3 6 -Loop time of 0.278013 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 83000 537.67639 -3197.6886 0 1 0.32414276 263 264 5.9965398 0.1896988 0.0010240964 2.332667 5.5485401 316613.84 3 6 - 83064 537.67639 -3217.9192 0 1 0.32414276 263 264 5.9965398 0.18955263 0.0010233073 2.332667 5.5485401 316613.84 3 6 -Loop time of 0.0331041 on 4 procs for 64 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 83000 537.67639 -3197.6886 0 1 0.32414276 263 264 5.9965398 0.1896988 0.0010240964 2.332667 5.5485401 316613.84 3 6 - 84000 510.26841 -3199.5428 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.19 0.0010119048 2.332667 5.5485401 318598.08 3 6 -Loop time of 0.277083 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 84000 510.26841 -3199.5428 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.19 0.0010119048 2.332667 5.5485401 318598.08 3 6 - 84052 510.26841 -3217.9192 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.18988245 0.0010112787 2.332667 5.5485401 318598.08 3 6 -Loop time of 0.0273927 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 84000 510.26841 -3199.5428 0.23554832 236.71181 0.21817723 142 424 5.9965398 0.19 0.0010119048 2.332667 5.5485401 318598.08 3 6 - 85000 472.16876 -3197.5248 0 1 0.34247044 264 275 5.9965398 0.18970588 0.001 2.332667 5.5485401 323882.61 3 6 -Loop time of 0.277162 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 85000 472.16876 -3197.5248 0 1 0.34247044 264 275 5.9965398 0.18970588 0.001 2.332667 5.5485401 323882.61 3 6 - 85055 472.16876 -3217.9192 0 1 0.34247044 264 275 5.9965398 0.18958321 0.00099935336 2.332667 5.5485401 323882.61 3 6 -Loop time of 0.028803 on 4 procs for 55 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 85000 472.16876 -3197.5248 0 1 0.34247044 264 275 5.9965398 0.18970588 0.001 2.332667 5.5485401 323882.61 3 6 - 86000 509.30024 -3198.3226 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19110465 0.00098837209 2.332667 5.5485401 325788.44 3 6 -Loop time of 0.279566 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 86000 509.30024 -3198.3226 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19110465 0.00098837209 2.332667 5.5485401 325788.44 3 6 - 86053 509.30024 -3217.9192 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19098695 0.00098776336 2.332667 5.5485401 325788.44 3 6 -Loop time of 0.0286081 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 86000 509.30024 -3198.3226 0.20619306 119.76563 0.22996793 275 276 5.9965398 0.19110465 0.00098837209 2.332667 5.5485401 325788.44 3 6 - 87000 478.57944 -3199.3497 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.1897931 0.00097701149 2.332667 5.5485401 330047.59 3 6 -Loop time of 0.275685 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 87000 478.57944 -3199.3497 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.1897931 0.00097701149 2.332667 5.5485401 330047.59 3 6 - 87058 478.57944 -3217.9192 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.18966666 0.00097636059 2.332667 5.5485401 330047.59 3 6 -Loop time of 0.0299653 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 87000 478.57944 -3199.3497 0.19192384 86.001287 0.23548611 260 271 5.9965398 0.1897931 0.00097701149 2.332667 5.5485401 330047.59 3 6 - 88000 515.63138 -3198.9629 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18827273 0.00096590909 2.332667 5.5485401 337304.34 3 6 -Loop time of 0.273963 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 88000 515.63138 -3198.9629 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18827273 0.00096590909 2.332667 5.5485401 337304.34 3 6 - 88050 515.63138 -3217.9192 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18816581 0.00096536059 2.332667 5.5485401 337304.34 3 6 -Loop time of 0.0262729 on 4 procs for 50 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 88000 515.63138 -3198.9629 0.35491784 3779.2911 0.16160071 543 577 5.9965398 0.18827273 0.00096590909 2.332667 5.5485401 337304.34 3 6 - 89000 520.37063 -3197.8234 0 1 0.92013924 262 275 5.9965398 0.19148315 0.0011123596 2.332667 5.5485401 339909.57 3 6 -Loop time of 0.276247 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 89000 520.37063 -3197.8234 0 1 0.92013924 262 275 5.9965398 0.19148315 0.0011123596 2.332667 5.5485401 339909.57 3 6 - 89052 520.37063 -3217.9192 0 1 0.92013924 262 275 5.9965398 0.19137133 0.00111171 2.332667 5.5485401 339909.57 3 6 -Loop time of 0.0270152 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 89000 520.37063 -3197.8234 0.34652166 3110.1454 0.16621101 111 112 5.9965398 0.19148315 0.0011123596 2.332667 5.5485401 339909.57 4 8 - 90000 455.69218 -3197.8262 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.1905 0.0011 2.332667 5.5485401 345606.41 4 8 -Loop time of 0.272635 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 90000 455.69218 -3197.8262 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.1905 0.0011 2.332667 5.5485401 345606.41 4 8 - 90058 455.69218 -3217.9192 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.19037731 0.0010992916 2.332667 5.5485401 345606.41 4 8 -Loop time of 0.0304691 on 4 procs for 58 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 90000 455.69218 -3197.8262 0.30521336 1192.3721 0.18724742 416 415 5.9965398 0.1905 0.0011 2.332667 5.5485401 345606.41 4 8 - 91000 506.17768 -3197.1344 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18983516 0.0010879121 2.332667 5.5485401 350825.27 4 8 -Loop time of 0.272004 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 91000 506.17768 -3197.1344 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18983516 0.0010879121 2.332667 5.5485401 350825.27 4 8 - 91051 506.17768 -3217.9192 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18972883 0.0010873027 2.332667 5.5485401 350825.27 4 8 -Loop time of 0.0266677 on 4 procs for 51 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 91000 506.17768 -3197.1344 0.035696451 2.2898339 0.28909279 547 548 5.9965398 0.18983516 0.0010879121 2.332667 5.5485401 350825.27 4 8 - 92000 478.3025 -3197.9483 0 1 0.30393958 544 556 5.9965398 0.19196739 0.001076087 2.332667 5.5485401 352816.62 4 8 -Loop time of 0.271163 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 92000 478.3025 -3197.9483 0 1 0.30393958 544 556 5.9965398 0.19196739 0.001076087 2.332667 5.5485401 352816.62 4 8 - 92060 478.3025 -3217.9192 0 1 0.30393958 544 556 5.9965398 0.19184228 0.0010753856 2.332667 5.5485401 352816.62 4 8 -Loop time of 0.0311572 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 92000 478.3025 -3197.9483 0 1 0.30393958 544 556 5.9965398 0.19196739 0.001076087 2.332667 5.5485401 352816.62 4 8 - 93000 485.23153 -3199.9299 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.1942043 0.0010645161 2.332667 5.5485401 354391.05 4 8 -Loop time of 0.272074 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 93000 485.23153 -3199.9299 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.1942043 0.0010645161 2.332667 5.5485401 354391.05 4 8 - 93056 485.23153 -3217.9192 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.19408743 0.0010638755 2.332667 5.5485401 354391.05 4 8 -Loop time of 0.0298992 on 4 procs for 56 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 93000 485.23153 -3199.9299 0.16699022 48.215364 0.24483006 544 556 5.9965398 0.1942043 0.0010645161 2.332667 5.5485401 354391.05 4 8 - 94000 499.72991 -3199.3195 0 1 0.30394408 544 556 5.9965398 0.19443617 0.0010531915 2.332667 5.5485401 360147.54 4 8 -Loop time of 0.272173 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 94000 499.72991 -3199.3195 0 1 0.30394408 544 556 5.9965398 0.19443617 0.0010531915 2.332667 5.5485401 360147.54 4 8 - 94061 499.72991 -3217.9192 0 1 0.30394408 544 556 5.9965398 0.19431008 0.0010525085 2.332667 5.5485401 360147.54 4 8 -Loop time of 0.0319443 on 4 procs for 61 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 94000 499.72991 -3199.3195 0 1 0.30394408 544 556 5.9965398 0.19443617 0.0010531915 2.332667 5.5485401 360147.54 4 8 - 95000 509.83941 -3199.0903 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.19681053 0.0010421053 2.332667 5.5485401 360599.28 4 8 -Loop time of 0.273026 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 95000 509.83941 -3199.0903 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.19681053 0.0010421053 2.332667 5.5485401 360599.28 4 8 - 95060 509.83941 -3217.9192 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.1966863 0.0010414475 2.332667 5.5485401 360599.28 4 8 -Loop time of 0.031275 on 4 procs for 60 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 95000 509.83941 -3199.0903 0.078854869 6.234781 0.27532912 555 556 5.9965398 0.19681053 0.0010421053 2.332667 5.5485401 360599.28 4 8 - 96000 486.83779 -3197.2106 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19620833 0.00103125 2.332667 5.5485401 365489.89 4 8 -Loop time of 0.272012 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 96000 486.83779 -3197.2106 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19620833 0.00103125 2.332667 5.5485401 365489.89 4 8 - 96053 486.83779 -3217.9192 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19610007 0.001030681 2.332667 5.5485401 365489.89 4 8 -Loop time of 0.0279008 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 96000 486.83779 -3197.2106 0.31070799 1354.5503 0.18458755 136 431 5.9965398 0.19620833 0.00103125 2.332667 5.5485401 365489.89 4 8 - 97000 499.91835 -3199.2446 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19491753 0.0010206186 2.332667 5.5485401 372336.45 4 8 -Loop time of 0.271972 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 97000 499.91835 -3199.2446 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19491753 0.0010206186 2.332667 5.5485401 372336.45 4 8 - 97052 499.91835 -3217.9192 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19481309 0.0010200717 2.332667 5.5485401 372336.45 4 8 -Loop time of 0.0270085 on 4 procs for 52 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 97000 499.91835 -3199.2446 0.2280334 198.82589 0.22125548 280 111 5.9965398 0.19491753 0.0010206186 2.332667 5.5485401 372336.45 4 8 - 98000 547.56456 -3197.2191 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1957449 0.0010102041 2.332667 5.5485401 377711.41 4 8 -Loop time of 0.275821 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 98000 547.56456 -3197.2191 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1957449 0.0010102041 2.332667 5.5485401 377711.41 4 8 - 98054 547.56456 -3217.9192 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1956371 0.0010096477 2.332667 5.5485401 377711.41 4 8 -Loop time of 0.0288118 on 4 procs for 54 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 98000 547.56456 -3197.2191 0.27848637 641.23302 0.19968088 430 136 5.9965398 0.1957449 0.0010102041 2.332667 5.5485401 377711.41 4 8 - 99000 504.19627 -3196.6567 0 1 0.33814873 287 276 5.9965398 0.19517172 0.001 2.332667 5.5485401 381676.19 4 8 -Loop time of 0.273905 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 99000 504.19627 -3196.6567 0 1 0.33814873 287 276 5.9965398 0.19517172 0.001 2.332667 5.5485401 381676.19 4 8 - 99053 504.19627 -3217.9192 0 1 0.33814873 287 276 5.9965398 0.19506729 0.00099946493 2.332667 5.5485401 381676.19 4 8 -Loop time of 0.0270357 on 4 procs for 53 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 99000 504.19627 -3196.6567 0 1 0.33814873 287 276 5.9965398 0.19517172 0.001 2.332667 5.5485401 381676.19 4 8 - 100000 542.04702 -3198.2211 0.37630331 6208.2061 0.14921597 563 564 5.9965398 0.19442 0.00099 2.332667 5.5485401 385211.4 4 8 -Loop time of 0.273417 on 4 procs for 1000 steps with 577 atoms - -Step Temp PotEng f_HG f_HG[1] f_HG[2] f_HG[3] f_HG[4] f_HG[5] f_HG[6] f_HG[7] f_HG[8] f_HG[9] f_HG[10] f_HG[11] f_HG[12] - 100000 542.04702 -3198.2211 0.37630331 6208.2061 0.14921597 563 564 5.9965398 0.19442 0.00099 2.332667 5.5485401 385211.4 4 8 - 100060 542.04702 -3217.9192 0.37630331 6208.2061 0.14921597 563 564 5.9965398 0.19430342 0.00098940636 2.332667 5.5485401 385211.4 4 8 -Loop time of 0.0298654 on 4 procs for 60 steps with 577 atoms - -Final hyper stats ... - -Cummulative quantities for fix hyper: - hyper time = 385211 - time boost factor = 770.423 - event timesteps = 4 - # of atoms in events = 8 -Quantities for this hyper run: - event timesteps = 4 - # of atoms in events = 8 - max length of any bond = 5.54854 - max drift distance of any atom = 2.33267 - fraction of biased bonds with zero bias = 0.19442 - fraction of biased bonds with negative strain = 0.00099 -Current quantities: - ave bonds/atom = 5.99654 - -Loop time of 31.4977 on 4 procs for 100000 steps with 577 atoms - -Performance: 1371.531 ns/day, 0.017 hours/ns, 3174.839 timesteps/s -101.1% CPU use with 4 MPI tasks x no OpenMP threads - -Hyper stats: - Dynamics time (%) = 28.1374 (89.3318) - Quench time (%) = 2.9881 (9.48673) - Other time (%) = 0.783587 (2.48776) - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 23.341 | 23.526 | 23.801 | 3.6 | 74.69 -Neigh | 1.4987 | 1.5551 | 1.628 | 4.0 | 4.94 -Comm | 3.1241 | 3.1892 | 3.2505 | 3.2 | 10.13 -Output | 0 | 0.0014506 | 0.0033743 | 3.9 | 0.00 -Modify | 2.2355 | 2.4419 | 2.5791 | 8.1 | 7.75 -Other | | 0.7836 | | | 2.49 - -Nlocal: 144.25 ave 152 max 139 min -Histogram: 1 1 0 0 1 0 0 0 0 1 -Nghost: 533.25 ave 538 max 526 min -Histogram: 1 0 0 0 0 1 0 0 0 2 -Neighs: 3368.25 ave 3528 max 3240 min -Histogram: 1 1 0 0 0 0 1 0 0 1 - -Total # of neighbors = 13473 -Ave neighs/atom = 23.3501 -Neighbor list builds = 10072 -Dangerous builds = 0 -Total wall time: 0:00:31 diff --git a/examples/hyper/log.9Jan20.hyper.local.g++.4 b/examples/hyper/log.9Jan20.hyper.local.g++.4 deleted file mode 100644 index 6ef7a76365..0000000000 --- a/examples/hyper/log.9Jan20.hyper.local.g++.4 +++ /dev/null @@ -1,646 +0,0 @@ -LAMMPS (09 Jan 2020) -# 3d EAM surface for local HD - -# nearest neighbor distance = a * sqrt(2)/2 = 2.77 Angs for Pt with a = 3.92 -# hop event on (100) surface is same distance -# exchange event is 2 atoms moving same distance - -variable Tequil index 400.0 -variable Vmax index 0.4 -variable qfactor index 0.3 -variable cutbond index 3.2 -variable Dcut index 10.0 -variable cutevent index 1.1 -variable alpha index 200.0 -variable boost index 4000.0 -variable ghostcut index 12.0 -variable steps index 2000 -variable nevent index 100 -variable nx index 2 -variable ny index 2 -variable zoom index 1.8 -variable seed index 3875984 -variable tol index 1.0e-15 -variable add index 50 - -units metal -atom_style atomic -atom_modify map array -boundary p p p -comm_modify cutoff ${ghostcut} -comm_modify cutoff 12.0 - -lattice fcc 3.92 -Lattice spacing in x,y,z = 3.92 3.92 3.92 -region box block 0 6 0 6 0 4 -create_box 2 box -Created orthogonal box = (0 0 0) to (23.52 23.52 15.68) - 2 by 2 by 1 MPI processor grid -create_atoms 1 box -Created 576 atoms - create_atoms CPU = 0 secs - -mass * 1.0 - -change_box all z final -0.1 5.0 boundary p p f - orthogonal box = (0 0 -0.392) to (23.52 23.52 19.6) - -# replicate in xy - -replicate ${nx} ${ny} 1 -replicate 2 ${ny} 1 -replicate 2 2 1 - orthogonal box = (0 0 -0.392) to (47.04 47.04 19.6) - 2 by 2 by 1 MPI processor grid - 2304 atoms - replicate CPU = 0.00200009 secs - -# add adatoms - -include adatoms.list.${add} -include adatoms.list.50 -create_atoms 1 single 5 9 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4.5 7.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6 6 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 5 6 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4.5 1.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 7.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 10.5 5.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2.5 1.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3.5 4.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 11 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3.5 5.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1.5 1.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1.5 6.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7 2 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 9 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 9 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 10 7 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 4 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 9.5 2.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 4 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7.5 6.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 10 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 3.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3 6 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 8.5 4.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 0.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 4 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 8.5 11.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3 9 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2 3 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 6.5 8.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 4 11 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3 5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 1 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2 11 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 2 0 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 7.5 11.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 1 7 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 3.5 10.5 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 0 2 4 -Created 1 atoms - create_atoms CPU = 0 secs -create_atoms 1 single 8 4 4 -Created 1 atoms - create_atoms CPU = 0 secs - -# define frozen substrate and mobile atoms - -region base block INF INF INF INF 0 1.8 -set region base type 2 - 1152 settings made for type -group base type 2 -1152 atoms in group base -group mobile type 1 -1202 atoms in group mobile - -# pair style - -pair_style eam/alloy -pair_coeff * * ptvoterlammps.eam Pt Pt - -neighbor 0.5 bin -neigh_modify every 1 delay 5 check yes - -fix 1 mobile nve -fix 2 mobile langevin ${Tequil} ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 400.0 ${Tequil} 1.0 ${seed} zero yes -fix 2 mobile langevin 400.0 400.0 1.0 ${seed} zero yes -fix 2 mobile langevin 400.0 400.0 1.0 3875984 zero yes - -timestep 0.005 - -compute tmobile mobile temp - -thermo 100 -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -# thermal equilibration - -run 1000 -Neighbor list info ... - update every 1 steps, delay 5 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 12 - binsize = 3.03792, bins = 16 16 7 - 1 neighbor lists, perpetual/occasional/extra = 1 0 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard -Per MPI rank memory allocation (min/avg/max) = 3.082 | 3.082 | 3.082 Mbytes -Step Temp E_pair E_mol TotEng Press - 0 0 -13067.188 0 -13067.188 -53763.139 - 100 216.49187 -13065.694 0 -13032.085 -24077.115 - 200 285.11905 -13057.047 0 -13012.785 -38815.844 - 300 321.67264 -13048.005 0 -12998.068 -29296.124 - 400 352.90893 -13045.707 0 -12990.92 -34630.884 - 500 371.9393 -13041.234 0 -12983.494 -28913.827 - 600 379.08135 -13040.06 0 -12981.211 -33399.8 - 700 388.73836 -13039.691 0 -12979.343 -29446.954 - 800 402.13628 -13040.606 0 -12978.178 -33026.861 - 900 389.43806 -13036.884 0 -12976.427 -30328.658 - 1000 388.66198 -13037.479 0 -12977.142 -30859.145 -Loop time of 1.28003 on 4 procs for 1000 steps with 2354 atoms - -Performance: 337.492 ns/day, 0.071 hours/ns, 781.232 timesteps/s -100.0% CPU use with 4 MPI tasks x no OpenMP threads - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 1.054 | 1.077 | 1.094 | 1.6 | 84.14 -Neigh | 0.054002 | 0.056502 | 0.060002 | 1.0 | 4.41 -Comm | 0.087002 | 0.11025 | 0.133 | 5.6 | 8.61 -Output | 0 | 0 | 0 | 0.0 | 0.00 -Modify | 0.031003 | 0.031502 | 0.032002 | 0.3 | 2.46 -Other | | 0.00475 | | | 0.37 - -Nlocal: 588.5 ave 592 max 581 min -Histogram: 1 0 0 0 0 0 0 1 0 2 -Nghost: 1964 ave 1973 max 1959 min -Histogram: 2 0 0 1 0 0 0 0 0 1 -Neighs: 14148.8 ave 14283 max 13931 min -Histogram: 1 0 0 0 0 0 1 1 0 1 - -Total # of neighbors = 56595 -Ave neighs/atom = 24.0421 -Neighbor list builds = 91 -Dangerous builds = 0 -reset_timestep 0 - -# pin base so will not move during quenches - -fix freeze base setforce 0.0 0.0 0.0 - -# event detection - -compute event all event/displace ${cutevent} -compute event all event/displace 1.1 - -# hyper/local - -fix HL mobile hyper/local ${cutbond} ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 ${qfactor} ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 ${Vmax} ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 ${Tequil} ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 ${Dcut} ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 ${alpha} ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 ${boost} -fix HL mobile hyper/local 3.2 0.3 0.4 400.0 10.0 200.0 4000.0 - -# thermo output - -thermo_style custom step temp pe f_HL f_HL[*] -WARNING: New thermo_style command, previous thermo_modify settings will be lost (../output.cpp:708) - -thermo_modify lost ignore -thermo_modify temp tmobile -WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:485) - -thermo ${nevent} -thermo 100 - -# dump - -region substrate block INF INF INF INF 1.8 3.8 -region adatoms block INF INF INF INF 3.8 INF -variable acolor atom rmask(base)+2*rmask(substrate)+3*rmask(adatoms) - -dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom ${zoom} adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump 1 all image 10000000 local.*.jpg v_acolor type size 1024 1024 zoom 1.8 adiam 2.5 view 0.0 0.0 up 0 1 0 axes yes 0.9 0.01 -dump_modify 1 pad 6 amap 1 3 sa 1 3 blue red green - -# run - -hyper ${steps} ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 -hyper 2000 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 -hyper 2000 100 HL event min ${tol} ${tol} 1000 1000 dump 1 -hyper 2000 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1 -hyper 2000 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1 -WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:131) -Neighbor list info ... - update every 1 steps, delay 0 steps, check yes - max neighbors/atom: 2000, page size: 100000 - master list distance cutoff = 6.07583 - ghost atom cutoff = 12 - binsize = 3.03792, bins = 16 16 7 - 3 neighbor lists, perpetual/occasional/extra = 1 2 0 - (1) pair eam/alloy, perpetual - attributes: half, newton on - pair build: half/bin/atomonly/newton - stencil: half/bin/3d/newton - bin: standard - (2) fix hyper/local, occasional - attributes: full, newton on, cut 10 - pair build: full/bin/atomonly - stencil: full/bin/3d - bin: standard - (3) fix hyper/local, occasional, copy from (1) - attributes: half, newton on - pair build: copy - stencil: none - bin: none -Per MPI rank memory allocation (min/avg/max) = 6.666 | 6.666 | 6.666 Mbytes -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 0 388.66198 -13037.479 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 1 0 - 77 388.66198 -13101.057 0 1 0 0 0.4 1 0 0 0 0 0 0 0 0 0 0 1e+20 0 0 0 0 0 0 1540 0 0 0 1 0 -Loop time of 0.179004 on 4 procs for 77 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 0 388.66198 -13037.479 2.1560984 0 7 0.19075508 0.4 0 0 0 5.9276206 1380.4406 0 0 0 0 3.2725891 0 1e+20 0 0 0 0 0 0 0 0 0 0 10345.205 0 - 100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0 -Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 100 398.83324 -13036.879 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8152.8259 0 - 167 398.83324 -13101.057 2.1057282 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 2.8922156 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 3340 0 0 0 8152.8259 0 -Loop time of 0.127003 on 4 procs for 67 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 100 398.83324 -13036.879 2.1055533 8397.3244 7 0.17605069 0.4 0.99370412 0.98222607 1.0036767 5.9276206 1380.4406 8029.3662 4.83 0 0 3.3896963 0.9967648 0.98222607 1.0036767 0 0 0 0 0 2000 0 0 0 8129.9856 0 - 200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1 -Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 200 389.68041 -13036.5 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3361.4715 1 - 270 389.68041 -13101.057 1.3143359 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 4.0222222 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 5400 0 0 0 3361.4715 1 -Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 200 389.68041 -13036.5 1.3143057 4136.9005 6 0.31228203 0.4 0.99085481 0.96933773 1.0092702 5.9276206 1380.4406 6926.4597 5.43 0.035911602 0.00092081031 3.7338089 0.99450416 0.96933773 1.0092702 0 0 0 0 0 4000 0 0 0 3356.2384 1 - 300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1 -Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 300 410.34512 -13036.301 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4213.1218 1 - 375 410.34512 -13101.057 1.3677603 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 4.352 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 7500 0 0 0 4213.1218 1 -Loop time of 0.143004 on 4 procs for 75 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 300 410.34512 -13036.301 1.3677058 4656.4226 6 0.33838934 0.4 0.99110308 0.96057751 1.0154382 5.9276206 1380.4406 5898.0094 5.44 0.036764706 0.0006127451 3.7338089 0.9934181 0.96057751 1.0154382 0 0 0 0 0 6000 0 0 0 4207.0688 1 - 400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3 -Loop time of 0.126003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 400 408.54896 -13036.835 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 8000 0 0 0 3865.6547 3 - 471 408.54896 -13101.694 1.090295 4172.0981 6 0.46750515 0.4 0.99130905 0.95644819 1.0207114 5.9276206 1380.4406 5390.5516 4.5562633 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 0 0 0 0 0 9420 0 0 0 3865.6547 3 -Loop time of 0.131003 on 4 procs for 71 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 400 408.54896 -13036.835 1.090341 4171.5126 6 0.33910027 0.4 0.99116994 0.95644819 1.0207114 5.9284526 1380.3372 5390.5516 5.365 0.095060578 0.00046598322 3.9885296 0.9928942 0.95644819 1.0207114 2.7381277 0 0 0 0 8000 1 1 3 3863.7908 2 - 500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0 -Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 500 408.04798 -13035.819 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4184.3452 0 - 569 408.04798 -13101.694 1.887274 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 4.9472759 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 11380 1 1 3 4184.3452 0 -Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 500 408.04798 -13035.819 1.8872278 2622.1876 8 0.25727119 0.4 0.99128739 0.95020853 1.0240862 5.9284526 1380.3372 5115.3824 5.63 0.077087034 0.00071047957 3.9885296 0.99251152 0.95020853 1.0240862 2.7381277 0 0 0 0 10000 1 1 3 4177.8105 0 - 600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1 -Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 600 419.0918 -13035.34 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4375.7612 1 - 669 419.0918 -13101.694 1.0950129 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.1554559 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 13380 1 1 3 4375.7612 1 -Loop time of 0.131003 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 600 419.0918 -13035.34 1.0949592 5050.5345 5 0.30933918 0.4 0.99315523 0.94243697 1.0303 5.9284526 1380.3372 4730.2494 5.7483333 0.082052769 0.00057987823 4.0620002 0.99251861 0.94243697 1.0303 2.7381277 0 0 0 0 12000 1 1 3 4366.2434 1 - 700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0 -Loop time of 0.128003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 700 404.99792 -13038.375 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5897.4776 0 - 775 404.99792 -13101.694 1.7496634 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.2167742 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 15500 1 1 3 5897.4776 0 -Loop time of 0.166004 on 4 procs for 75 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 700 404.99792 -13038.375 1.7495648 5457.7386 6 0.20603012 0.4 0.99311471 0.93767338 1.0364661 5.9284526 1380.3372 4629.6326 5.7757143 0.077170418 0.00049468217 4.0620002 0.99261201 0.93732488 1.0364661 2.7381277 0 0 0 0 14000 1 1 3 5888.5728 0 - 800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1 -Loop time of 0.245005 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 800 421.10795 -13037.462 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3122.0342 1 - 869 421.10795 -13101.694 1.8512835 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.3509781 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 17380 1 1 3 3122.0342 1 -Loop time of 0.180005 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 800 421.10795 -13037.462 1.8512626 3051.7064 8 0.31933951 0.4 0.9902351 0.93814672 1.0426311 5.9284526 1380.3372 4781.2974 5.8125 0.070322581 0.00043010753 4.0620002 0.99242754 0.93732488 1.0426311 2.7381277 0 0 0 0 16000 1 1 3 3118.9745 1 - 900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0 -Loop time of 0.158003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 900 424.48211 -13036.231 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.828 0 - 969 424.48211 -13101.694 1.5461807 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.4344685 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 19380 1 1 3 1803.828 0 -Loop time of 0.165004 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 900 424.48211 -13036.231 1.5462201 1757.5544 7 0.25079261 0.4 0.99160613 0.94071212 1.0485957 5.9284526 1380.3372 4596.991 5.8511111 0.073300418 0.00037979491 4.0620002 0.99224254 0.93732488 1.0485957 2.7381277 0 0 0 0 18000 1 1 3 1803.5841 0 - 1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0 -Loop time of 0.159004 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1000 392.14281 -13033.226 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6648.5089 0 - 1070 392.14281 -13101.694 1.3114425 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.4785047 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 21400 1 1 3 6648.5089 0 -Loop time of 0.167004 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1000 392.14281 -13033.226 1.3113308 4884.4012 6 0.28781471 0.4 0.99342697 0.93855058 1.0449678 5.9284526 1380.3372 4420.7581 5.862 0.076765609 0.00034118048 4.0620002 0.99230204 0.93732488 1.0514799 2.7381277 0 0 0 0 20000 1 1 3 6627.3707 0 - 1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2 -Loop time of 0.143003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1100 403.51397 -13035.66 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1724.5221 2 - 1170 403.51397 -13101.694 0.54686506 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.5376068 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 23400 1 1 3 1724.5221 2 -Loop time of 0.134003 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1100 403.51397 -13035.66 0.54686188 3968.0952 5 0.36081738 0.4 0.99442104 0.93685489 1.0457452 5.9284526 1380.3372 4324.6709 5.89 0.077944127 0.00030868961 4.0620002 0.99241625 0.93604385 1.0514799 2.7381277 0 0 0 0 22000 1 1 3 1722.7748 2 - 1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1 -Loop time of 0.127003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1200 407.58933 -13037.757 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3708.6014 1 - 1275 407.58933 -13101.694 0.83605065 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.5419608 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 25500 1 1 3 3708.6014 1 -Loop time of 0.147004 on 4 procs for 75 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1200 407.58933 -13037.757 0.83600436 5192.3954 5 0.3055123 0.4 0.99647568 0.93650885 1.0519936 5.9284526 1380.3372 4188.034 5.8883333 0.092838947 0.0022643646 4.0620002 0.99266277 0.9344152 1.0519936 2.7381277 0 0 0 0 24000 1 1 3 3695.4259 1 - 1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2 -Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1300 397.34752 -13035.27 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 26000 1 1 3 2236.4525 2 - 1379 397.34752 -13102.882 1.143529 3889.5642 6 0.59455796 0.4 0.99734951 0.93577374 1.0582257 5.9284526 1380.3372 4130.5503 5.5736041 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7381277 0 0 0 0 27580 1 1 3 2236.4525 2 -Loop time of 0.130003 on 4 procs for 79 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1300 397.34752 -13035.27 0.8513344 3888.4728 5 0.43479061 0.4 0.99706967 0.93577374 1.0582257 5.9301165 1379.4348 4130.5503 5.9123077 0.094977882 0.002081707 4.1048198 0.99297572 0.9344152 1.0582257 2.7473869 0 0 0 0 26000 2 2 7 1674.6282 2 - 1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0 -Loop time of 0.145003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1400 406.75788 -13035.822 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1900.8002 0 - 1471 406.75788 -13102.882 0.98339012 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.6152277 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 29420 2 2 7 1900.8002 0 -Loop time of 0.134003 on 4 procs for 71 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1400 406.75788 -13035.822 0.98339747 2583.5703 5 0.26687439 0.4 0.99725016 0.93341809 1.0565516 5.9301165 1379.4348 4125.2065 5.9 0.09503632 0.001937046 4.1048198 0.99327179 0.93335055 1.0582257 2.7473869 0 0 0 0 28000 2 2 7 1898.7054 0 - 1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0 -Loop time of 0.124003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1500 403.04712 -13038.033 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4239.5287 0 - 1568 403.04712 -13102.882 1.7734093 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.6575255 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 31360 2 2 7 4239.5287 0 -Loop time of 0.135003 on 4 procs for 68 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1500 403.04712 -13038.033 1.7733495 2587.2539 8 0.26021596 0.4 0.99949004 0.93136824 1.0627109 5.9301165 1379.4348 4021.2913 5.914 0.094465111 0.0018036298 4.1048198 0.99360825 0.93115568 1.0627109 2.7473869 0 0 0 0 30000 2 2 7 4227.4184 0 - 1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1 -Loop time of 0.132003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1600 413.63587 -13039.863 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.48747 1 - 1669 413.63587 -13102.882 0.67705876 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.6884362 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 33380 2 2 7 822.48747 1 -Loop time of 0.135003 on 4 procs for 69 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1600 413.63587 -13039.863 0.67707996 2150.6698 5 0.32653141 0.4 1.0004587 0.9309105 1.06525 5.9301165 1379.4348 3981.2133 5.93375 0.090478197 0.0016852749 4.1048198 0.99397193 0.92879897 1.06525 2.7473869 0 0 0 0 32000 2 2 7 822.44597 1 - 1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0 -Loop time of 0.129003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1700 410.04422 -13040.035 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.7855 0 - 1770 410.04422 -13102.882 1.0190943 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.7084746 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 35400 2 2 7 1041.7855 0 -Loop time of 0.145004 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1700 410.04422 -13040.035 1.0191295 1598.6072 7 0.29206253 0.4 1.0030056 0.92869822 1.0714971 5.9301165 1379.4348 3886.4362 5.9435294 0.093527316 0.0015835313 4.1048198 0.99441728 0.92869822 1.0714971 2.7473869 0 0 0 0 34000 2 2 7 1041.6898 0 - 1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0 -Loop time of 0.157003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1800 413.56333 -13039.872 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 7008.708 0 - 1868 413.56333 -13102.882 1.6705072 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.7205567 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 37360 2 2 7 7008.708 0 -Loop time of 0.143003 on 4 procs for 68 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1800 413.56333 -13039.872 1.6703547 5357.337 7 0.28802305 0.4 1.0045556 0.92823157 1.0777313 5.9301165 1379.4348 3837.633 5.9366667 0.095545574 0.0014972862 4.1048198 0.99496874 0.92821036 1.0777313 2.7473869 0 0 0 0 36000 2 2 7 6990.9088 0 - 1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0 -Loop time of 0.161004 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1900 389.96327 -13036.384 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.84786 0 - 1970 389.96327 -13102.882 0.50418526 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.7532995 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 39400 2 2 7 102.84786 0 -Loop time of 0.221005 on 4 procs for 70 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 1900 389.96327 -13036.384 0.50421483 2970.8471 5 0.2897091 0.4 1.0069357 0.92635421 1.083738 5.9301165 1379.4348 3766.0095 5.9652632 0.092376919 0.0014116817 4.1048198 0.9955231 0.92635421 1.083738 2.7473869 0 0 0 0 38000 2 2 7 102.91265 0 - 2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1 -Loop time of 0.125003 on 4 procs for 100 steps with 2354 atoms - -Step Temp PotEng f_HL f_HL[1] f_HL[2] f_HL[3] f_HL[4] f_HL[5] f_HL[6] f_HL[7] f_HL[8] f_HL[9] f_HL[10] f_HL[11] f_HL[12] f_HL[13] f_HL[14] f_HL[15] f_HL[16] f_HL[17] f_HL[18] f_HL[19] f_HL[20] f_HL[21] f_HL[22] f_HL[23] f_HL[24] f_HL[25] f_HL[26] f_HL[27] f_HL[28] - 2000 397.57054 -13037.793 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.9815 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 40000 2 2 7 2970.9196 1 - 2074 397.57054 -13102.882 1.296998 2702.0288 7 0.3344139 0.4 1.0080872 0.9254519 1.089981 5.9301165 1379.4348 3740.858 5.768081 0.094708685 0.0013374572 4.1048198 0.99612398 0.9252451 1.089981 2.7473869 0 0 0 0 41480 2 2 7 2970.9196 1 -Loop time of 0.138003 on 4 procs for 74 steps with 2354 atoms - -Final hyper stats ... - -Cummulative quantities for fix hyper: - hyper time = 40000 - time boost factor = 4000 - event timesteps = 2 - # of atoms in events = 2 -Quantities for this hyper run: - event timesteps = 2 - # of atoms in events = 2 - max length of any bond = 4.10482 - max drift distance of any atom = 2.74739 - fraction of biased bonds with zero bias = 0.0947087 - fraction of biased bonds with negative strain = 0.00133746 -Current quantities: - ave bonds/atom = 5.93012 -Cummulative quantities specific to fix hyper/local: - # of new bonds formed = 7 - max bonds/atom = 12 -Quantities for this hyper run specific to fix hyper/local: - ave boost for all bonds/step = 3740.86 - ave biased bonds/step = 5.9815 - ave bias coeff of all bonds = 0.996124 - min bias coeff of any bond = 0.925245 - max bias coeff of any bond = 1.08998 - max dist from my subbox of any non-maxstrain bond ghost atom = 0 - max dist from my box of any bond ghost atom = 0 - count of bond ghost neighbors not found on reneighbor steps = 0 - bias overlaps = 0 - CPU time for bond builds = 0.00900006 -Current quantities specific to fix hyper/local: - neighbor bonds/bond = 1379.43 - ave boost coeff for all bonds = 1.00809 - -Loop time of 6.39915 on 4 procs for 2000 steps with 2354 atoms - -Performance: 135.018 ns/day, 0.178 hours/ns, 312.542 timesteps/s -124.8% CPU use with 4 MPI tasks x no OpenMP threads - -Hyper stats: - Dynamics time (%) = 2.82706 (44.1788) - Quench time (%) = 2.94107 (45.9603) - Other time (%) = 0.559511 (8.74353) - -MPI task timing breakdown: -Section | min time | avg time | max time |%varavg| %total ---------------------------------------------------------------- -Pair | 4.2581 | 4.3754 | 4.4861 | 4.4 | 68.37 -Neigh | 0.165 | 0.171 | 0.178 | 1.1 | 2.67 -Comm | 0.40501 | 0.50426 | 0.58801 | 9.7 | 7.88 -Output | 0 | 0.00049996 | 0.0019999 | 0.0 | 0.01 -Modify | 0.74901 | 0.78851 | 0.82701 | 3.4 | 12.32 -Other | | 0.5595 | | | 8.74 - -Nlocal: 588.5 ave 610 max 570 min -Histogram: 1 0 0 0 2 0 0 0 0 1 -Nghost: 1965.75 ave 1984 max 1944 min -Histogram: 1 0 0 0 0 1 1 0 0 1 -Neighs: 13783.2 ave 14264 max 13396 min -Histogram: 1 0 0 1 1 0 0 0 0 1 -FullNghs: 136894 ave 139463 max 134036 min -Histogram: 1 0 0 0 1 0 1 0 0 1 - -Total # of neighbors = 547576 -Ave neighs/atom = 232.615 -Neighbor list builds = 192 -Dangerous builds = 0 -Total wall time: 0:00:08