LAMMPS (10 Oct 2018) # 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 1500 variable nevent index 100 variable nx index 8 variable ny index 8 variable zoom index 1.8 variable seed index 826626413 variable tol index 1.0e-15 variable add index 37K 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 4 by 2 MPI processor grid create_atoms 1 box Created 576 atoms Time spent = 0.00108504 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 8 ${ny} 1 replicate 8 8 1 orthogonal box = (0 0 -0.392) to (188.16 188.16 19.6) 4 by 4 by 1 MPI processor grid 36864 atoms Time spent = 0.0028758 secs # add adatoms include adatoms.list.${add} include adatoms.list.37K create_atoms 1 single 27.5 9.5 4 Created 1 atoms Time spent = 0.000183105 secs create_atoms 1 single 16 9 4 Created 1 atoms Time spent = 0.000178099 secs create_atoms 1 single 10 12 4 Created 1 atoms Time spent = 0.000179768 secs create_atoms 1 single 31 44 4 Created 1 atoms Time spent = 0.000184059 secs create_atoms 1 single 13 17 4 Created 1 atoms Time spent = 0.000173807 secs create_atoms 1 single 8.5 28.5 4 Created 1 atoms Time spent = 0.000167847 secs create_atoms 1 single 23 26 4 Created 1 atoms Time spent = 0.000179052 secs create_atoms 1 single 38 27 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 37.5 4.5 4 Created 1 atoms Time spent = 0.000166178 secs create_atoms 1 single 41.5 47.5 4 Created 1 atoms Time spent = 0.000172138 secs create_atoms 1 single 20.5 37.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 5 8 4 Created 1 atoms Time spent = 0.00018096 secs create_atoms 1 single 2.5 16.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 38.5 45.5 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 9 0 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 39 32 4 Created 1 atoms Time spent = 0.000170946 secs create_atoms 1 single 45.5 11.5 4 Created 1 atoms Time spent = 0.00018096 secs create_atoms 1 single 40 0 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 44.5 2.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 4.5 44.5 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 24.5 13.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 47.5 23.5 4 Created 1 atoms Time spent = 0.00018096 secs create_atoms 1 single 1 20 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 38.5 31.5 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 12.5 12.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 2 27 4 Created 1 atoms Time spent = 0.000188828 secs create_atoms 1 single 21 5 4 Created 1 atoms Time spent = 0.000174999 secs create_atoms 1 single 47 12 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 32.5 46.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 9.5 40.5 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 8.5 2.5 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 41.5 22.5 4 Created 1 atoms Time spent = 0.000174046 secs create_atoms 1 single 29 11 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 3.5 3.5 4 Created 1 atoms Time spent = 0.000165224 secs create_atoms 1 single 5 21 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 46.5 31.5 4 Created 1 atoms Time spent = 0.000166178 secs create_atoms 1 single 35 46 4 Created 1 atoms Time spent = 0.000183105 secs create_atoms 1 single 40.5 41.5 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 10 22 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 43.5 14.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 42 42 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 4 26 4 Created 1 atoms Time spent = 0.000174999 secs create_atoms 1 single 19 34 4 Created 1 atoms Time spent = 0.000163078 secs create_atoms 1 single 33 9 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 0.5 45.5 4 Created 1 atoms Time spent = 0.000163078 secs create_atoms 1 single 30.5 32.5 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 25.5 5.5 4 Created 1 atoms Time spent = 0.000178099 secs create_atoms 1 single 47.5 39.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 15 13 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 21 21 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 14 28 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 9 34 4 Created 1 atoms Time spent = 0.000174999 secs create_atoms 1 single 7 38 4 Created 1 atoms Time spent = 0.000175953 secs create_atoms 1 single 11 35 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 20.5 45.5 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 30.5 31.5 4 Created 1 atoms Time spent = 0.000159979 secs create_atoms 1 single 32.5 2.5 4 Created 1 atoms Time spent = 0.000166178 secs create_atoms 1 single 21.5 3.5 4 Created 1 atoms Time spent = 0.000157833 secs create_atoms 1 single 23 12 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 4.5 33.5 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 46 43 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 42.5 45.5 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 4.5 10.5 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 33.5 15.5 4 Created 1 atoms Time spent = 0.000157833 secs create_atoms 1 single 24 5 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 13 16 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 16.5 23.5 4 Created 1 atoms Time spent = 0.000156164 secs create_atoms 1 single 45.5 28.5 4 Created 1 atoms Time spent = 0.000247002 secs create_atoms 1 single 44.5 5.5 4 Created 1 atoms Time spent = 0.000156164 secs create_atoms 1 single 27.5 46.5 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 44.5 12.5 4 Created 1 atoms Time spent = 0.000157833 secs create_atoms 1 single 12 41 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 6 4 4 Created 1 atoms Time spent = 0.0001688 secs create_atoms 1 single 31.5 10.5 4 Created 1 atoms Time spent = 0.00015521 secs create_atoms 1 single 1 44 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 31 4 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 21 33 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 3 33 4 Created 1 atoms Time spent = 0.000164032 secs create_atoms 1 single 15 10 4 Created 1 atoms Time spent = 0.0001719 secs create_atoms 1 single 28.5 22.5 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 43 1 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 3.5 0.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 41 37 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 18.5 43.5 4 Created 1 atoms Time spent = 0.000213146 secs create_atoms 1 single 17 27 4 Created 1 atoms Time spent = 0.000159979 secs create_atoms 1 single 3 5 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 18.5 23.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 31.5 14.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 41 31 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 22 3 4 Created 1 atoms Time spent = 0.00015521 secs create_atoms 1 single 14.5 40.5 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 9 38 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 36 42 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 33 22 4 Created 1 atoms Time spent = 0.000163078 secs create_atoms 1 single 15.5 47.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 3 0 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 25.5 27.5 4 Created 1 atoms Time spent = 0.000176907 secs create_atoms 1 single 2.5 28.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 29.5 28.5 4 Created 1 atoms Time spent = 0.000162125 secs create_atoms 1 single 44.5 18.5 4 Created 1 atoms Time spent = 0.000152826 secs create_atoms 1 single 26 40 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 41 27 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 39.5 5.5 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 3 38 4 Created 1 atoms Time spent = 0.000152826 secs create_atoms 1 single 35 29 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 11 19 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 18 1 4 Created 1 atoms Time spent = 0.000146866 secs create_atoms 1 single 39.5 40.5 4 Created 1 atoms Time spent = 0.000146866 secs create_atoms 1 single 46 17 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 1.5 23.5 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 28.5 23.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 10 28 4 Created 1 atoms Time spent = 0.000159979 secs create_atoms 1 single 19 47 4 Created 1 atoms Time spent = 0.000148058 secs create_atoms 1 single 10.5 16.5 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 38 45 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 42.5 41.5 4 Created 1 atoms Time spent = 0.000161886 secs create_atoms 1 single 47.5 42.5 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 38 7 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 10 44 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 29.5 27.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 45 30 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 3 9 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 8.5 35.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 24 44 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 47 4 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 7.5 8.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 32.5 41.5 4 Created 1 atoms Time spent = 0.000157833 secs create_atoms 1 single 0.5 34.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 11 8 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 2 40 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 25 24 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 47.5 6.5 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 39.5 28.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 17 21 4 Created 1 atoms Time spent = 0.000164032 secs create_atoms 1 single 32 43 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 16.5 29.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 34 34 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 11.5 3.5 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 39 22 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 24.5 36.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 33 31 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 35.5 35.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 14.5 34.5 4 Created 1 atoms Time spent = 0.000146866 secs create_atoms 1 single 34 28 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 37 41 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 33 46 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 27.5 28.5 4 Created 1 atoms Time spent = 0.000145197 secs create_atoms 1 single 40.5 22.5 4 Created 1 atoms Time spent = 0.000150919 secs create_atoms 1 single 27.5 1.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 12 2 4 Created 1 atoms Time spent = 0.000151873 secs create_atoms 1 single 36 43 4 Created 1 atoms Time spent = 0.000144005 secs create_atoms 1 single 28.5 9.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 20.5 25.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 3 3 4 Created 1 atoms Time spent = 0.000144005 secs create_atoms 1 single 38 33 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 3 20 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 35 11 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 5 25 4 Created 1 atoms Time spent = 0.000144005 secs create_atoms 1 single 36.5 6.5 4 Created 1 atoms Time spent = 0.000144005 secs create_atoms 1 single 19.5 24.5 4 Created 1 atoms Time spent = 0.000236988 secs create_atoms 1 single 27 41 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 39.5 11.5 4 Created 1 atoms Time spent = 0.000138998 secs create_atoms 1 single 21.5 2.5 4 Created 1 atoms Time spent = 0.000136852 secs create_atoms 1 single 46.5 15.5 4 Created 1 atoms Time spent = 0.000138998 secs create_atoms 1 single 13 24 4 Created 1 atoms Time spent = 0.000137091 secs create_atoms 1 single 11 37 4 Created 1 atoms Time spent = 0.000144005 secs create_atoms 1 single 11.5 31.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 47 0 4 Created 1 atoms Time spent = 0.000138044 secs create_atoms 1 single 25.5 17.5 4 Created 1 atoms Time spent = 0.00014019 secs create_atoms 1 single 32 11 4 Created 1 atoms Time spent = 0.000138044 secs create_atoms 1 single 8 17 4 Created 1 atoms Time spent = 0.000138044 secs create_atoms 1 single 27.5 12.5 4 Created 1 atoms Time spent = 0.000137806 secs create_atoms 1 single 25 7 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 25.5 37.5 4 Created 1 atoms Time spent = 0.000139952 secs create_atoms 1 single 12 15 4 Created 1 atoms Time spent = 0.000138044 secs create_atoms 1 single 1 7 4 Created 1 atoms Time spent = 0.000138998 secs create_atoms 1 single 18.5 47.5 4 Created 1 atoms Time spent = 0.000138044 secs create_atoms 1 single 5 38 4 Created 1 atoms Time spent = 0.000136852 secs create_atoms 1 single 42 19 4 Created 1 atoms Time spent = 0.000149012 secs create_atoms 1 single 30.5 7.5 4 Created 1 atoms Time spent = 0.000138044 secs create_atoms 1 single 42.5 7.5 4 Created 1 atoms Time spent = 0.000138998 secs create_atoms 1 single 26.5 18.5 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 18.5 1.5 4 Created 1 atoms Time spent = 0.000137091 secs create_atoms 1 single 41.5 10.5 4 Created 1 atoms Time spent = 0.000140905 secs # define frozen substrate and mobile atoms region base block INF INF INF INF 0 1.8 set region base type 2 18432 settings made for type group base type 2 18432 atoms in group base group mobile type 1 18616 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 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:488) # 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 = 62 62 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) = 3.359 | 3.359 | 3.36 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -206220.22 0 -206220.22 -52155.664 100 188.18127 -206044.43 0 -205591.63 -25068.83 200 274.34464 -205860.78 0 -205200.66 -40191.797 300 325.66286 -205750.01 0 -204966.4 -31510.222 400 352.48242 -205675.42 0 -204827.28 -35058.064 500 370.88571 -205619.66 0 -204727.25 -32735.022 600 388.62129 -205592.87 0 -204657.78 -33904.556 700 389.54874 -205579.73 0 -204642.4 -32769.852 800 395.56074 -205576.82 0 -204625.03 -33755.948 900 398.03458 -205564.48 0 -204606.74 -32777.103 1000 401.24089 -205562.85 0 -204597.4 -33785.341 Loop time of 4.3687 on 16 procs for 1000 steps with 37048 atoms Performance: 98.885 ns/day, 0.243 hours/ns, 228.901 timesteps/s 98.4% CPU use with 16 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2988 | 3.3828 | 3.4667 | 2.3 | 77.43 Neigh | 0.20856 | 0.23127 | 0.24382 | 1.9 | 5.29 Comm | 0.33313 | 0.45075 | 0.55485 | 9.2 | 10.32 Output | 0.00042987 | 0.00044042 | 0.00049591 | 0.0 | 0.01 Modify | 0.18811 | 0.28363 | 0.36798 | 9.7 | 6.49 Other | | 0.01983 | | | 0.45 Nlocal: 2315.5 ave 2332 max 2297 min Histogram: 2 0 0 3 4 0 2 1 2 2 Nghost: 3186.31 ave 3205 max 3170 min Histogram: 2 1 3 0 2 3 2 1 0 2 Neighs: 55590.9 ave 56174 max 55103 min Histogram: 2 2 1 1 4 1 3 0 0 2 Total # of neighbors = 889454 Ave neighs/atom = 24.0082 Neighbor list builds = 105 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:705) thermo_modify lost ignore thermo_modify temp tmobile WARNING: Temperature for thermo pressure is not for group all (../thermo.cpp:488) 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 1500 ${nevent} HL event min ${tol} ${tol} 1000 1000 dump 1 hyper 1500 100 HL event min ${tol} ${tol} 1000 1000 dump 1 hyper 1500 100 HL event min 1.0e-15 ${tol} 1000 1000 dump 1 hyper 1500 100 HL event min 1.0e-15 1.0e-15 1000 1000 dump 1 WARNING: Resetting reneighboring criteria during hyper (../hyper.cpp:133) 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 = 62 62 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/local, occasional attributes: full, newton on, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.566 | 7.567 | 7.567 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] 0 401.24089 -205562.85 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 0 0 0 0 0 0 0 0 0 0 77 401.24089 -206534.96 0 0 0 1 0 0 0 0 0 0 0 0 4e+19 0 0 0 0 0 0 0 1540 0 0 0 Loop time of 0.540347 on 16 procs for 77 steps with 37048 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] 0 401.24089 -205562.85 23.271302 74 0.18753621 1 6.0138739 703.62325 0 0.55802338 3.5350432 0 0 0 4e+19 10.115141 10.115141 0 0 0 0 0 0 0 0 0 100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0 Loop time of 0.579085 on 16 procs for 100 steps with 37048 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] 100 399.15639 -205546.21 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0 184 399.15639 -206534.96 22.904368 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 49.934783 0.21714886 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 3680 0 0 0 Loop time of 0.556056 on 16 procs for 84 steps with 37048 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] 100 399.15639 -205546.21 22.903938 90 0.32935524 0.39929142 6.0138739 703.62325 0.026229865 0.91517139 3.9968927 91.88 0.3995539 0.4009724 0.39695676 10.262823 10.262823 0 0 0 0 0 2000 0 0 0 200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0 Loop time of 0.581214 on 16 procs for 100 steps with 37048 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] 200 403.01717 -205543.17 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0 275 403.01717 -206534.96 20.844359 90 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 66.145455 0.29040418 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 5500 0 0 0 Loop time of 0.481812 on 16 procs for 75 steps with 37048 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] 200 403.01717 -205543.17 21.115577 91 0.3291605 0.39888693 6.0138739 703.62325 0.039527213 0.94418421 4.0368484 90.95 0.39930574 0.4019706 0.39554353 10.262823 10.262823 0 0 0 0 0 4000 0 0 0 300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0 Loop time of 0.5757 on 16 procs for 100 steps with 37048 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] 300 399.01963 -205541.46 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0 377 399.01963 -206534.96 19.137336 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 73.225464 0.31760598 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 7540 0 0 0 Loop time of 0.514907 on 16 procs for 77 steps with 37048 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] 300 399.01963 -205541.46 19.137003 85 0.32442182 0.39862755 6.0138739 703.62325 0.046873868 0.94776891 4.0368484 92.02 0.39912484 0.40296919 0.39497622 10.288936 10.288936 0 0 0 0 0 6000 0 0 0 400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0 Loop time of 0.577371 on 16 procs for 100 steps with 37048 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] 400 398.15351 -205544.87 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0 471 398.15351 -206534.96 20.470844 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 78.163482 0.33881076 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 9420 0 0 0 Loop time of 0.465473 on 16 procs for 71 steps with 37048 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] 400 398.15351 -205544.87 20.470689 93 0.34589451 0.39828754 6.0138739 703.62325 0.049952465 0.94776891 4.0779385 92.0375 0.39894967 0.40395328 0.3932824 10.307052 10.307052 0 0 0 0 0 8000 0 0 0 500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0 Loop time of 0.579188 on 16 procs for 100 steps with 37048 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] 500 400.29399 -205544.98 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0907861 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0 577 400.29399 -206534.96 17.051242 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 79.710572 0.3455768 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 11540 0 0 0 Loop time of 0.502193 on 16 procs for 77 steps with 37048 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] 500 400.29399 -205544.98 17.051107 83 0.42140172 0.39805251 6.0138739 703.62325 0.056986933 1.0910651 4.0779385 91.986 0.39879563 0.40493836 0.39165573 10.307052 10.307052 0 0 0 0 0 10000 0 0 0 600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0 Loop time of 0.694955 on 16 procs for 100 steps with 37048 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] 600 400.96099 -205544.56 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0 680 400.96099 -206534.96 20.904479 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 81.188235 0.35174818 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 13600 0 0 0 Loop time of 0.529041 on 16 procs for 80 steps with 37048 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] 600 400.96099 -205544.56 20.904088 91 0.41219484 0.39780769 6.0138739 703.62325 0.061331691 1.1358732 4.0779385 92.013333 0.39864794 0.40593806 0.39067432 10.307052 10.307052 0 0 0 0 0 12000 0 0 0 700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.1853748 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0 Loop time of 0.590093 on 16 procs for 100 steps with 37048 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] 700 397.78618 -205534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 1.2139704 4.1995704 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 0 0 0 790 397.78618 -206534.96 20.361513 95 0.54466603 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.1995704 81.625316 0.35310868 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 15800 0 0 0 Loop time of 0.594281 on 16 procs for 90 steps with 37048 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] 700 397.78618 -205534.96 20.236364 94 0.51088027 0.39757442 6.0138739 703.62325 0.061146951 2.2107138 4.205089 92.12 0.39850836 0.40693553 0.38981834 10.307052 10.307052 0 0 0 0 0 14000 1 2 6 800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6 Loop time of 0.583824 on 16 procs for 100 steps with 37048 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] 800 399.66919 -205547.44 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.2107138 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 1 2 6 872 399.66919 -206535.54 21.285461 94 0.56079766 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 84.739679 0.36548679 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 17440 1 2 6 Loop time of 0.46886 on 16 procs for 72 steps with 37048 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] 800 399.66919 -205547.44 21.2852 94 0.44964213 0.39739855 6.0138739 703.62325 0.06556778 2.3177682 4.3041291 92.36625 0.3983806 0.40793368 0.38875 10.307052 10.385797 0 0 0 0 0 16000 2 4 13 900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13 Loop time of 0.585137 on 16 procs for 100 steps with 37048 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] 900 401.5853 -205544.22 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13 975 401.5853 -206535.54 19.308189 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 84.939487 0.36762438 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 19500 2 4 13 Loop time of 0.502012 on 16 procs for 75 steps with 37048 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] 900 401.5853 -205544.22 19.307938 94 0.47610389 0.39719191 6.0138739 703.62325 0.066991886 2.3177682 4.3041291 92.017778 0.39825974 0.40893337 0.3878576 10.307052 10.385797 0 0 0 0 0 18000 2 4 13 1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13 Loop time of 0.588597 on 16 procs for 100 steps with 37048 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] 1000 395.06218 -205526.35 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13 1083 395.06218 -206535.54 17.514295 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 85.421053 0.36763584 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 21660 2 4 13 Loop time of 0.543222 on 16 procs for 83 steps with 37048 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] 1000 395.06218 -205526.35 17.514191 91 0.42044925 0.39716259 6.0138739 703.62325 0.067937867 2.3177682 4.3041291 92.511 0.39814962 0.40993184 0.3867545 10.307052 10.385797 0 0 0 0 0 20000 2 4 13 1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13 Loop time of 0.590075 on 16 procs for 100 steps with 37048 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] 1100 400.04484 -205545.92 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 2 4 13 1177 400.04484 -206535.53 19.52012 89 0.58919981 0.39704631 6.0138739 703.62325 0.069136967 2.3177682 4.4265979 86.464741 0.37201529 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 23540 2 4 13 Loop time of 0.500839 on 16 procs for 77 steps with 37048 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] 1100 400.04484 -205545.92 19.518413 89 0.429675 0.39705701 6.0137119 703.6043 0.069136967 2.3177682 4.4265979 92.517273 0.39805636 0.41093134 0.38574293 10.307052 10.385797 0 0 0 0 0 22000 3 6 19 1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19 Loop time of 0.583971 on 16 procs for 100 steps with 37048 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] 1200 400.7462 -205543.2 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19 1277 400.7462 -206535.53 21.169548 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 86.806578 0.37396584 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 25540 3 6 19 Loop time of 0.509118 on 16 procs for 77 steps with 37048 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] 1200 400.7462 -205543.2 21.169281 91 0.32511134 0.39679665 6.0137119 703.6043 0.06750442 2.3177682 4.4265979 92.376667 0.39796198 0.41191655 0.3846039 10.307052 10.385797 0 0 0 0 0 24000 3 6 19 1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19 Loop time of 0.587306 on 16 procs for 100 steps with 37048 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] 1300 398.53702 -205539.33 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19 1375 398.53702 -206535.53 21.35815 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 87.455273 0.37616341 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 27500 3 6 19 Loop time of 0.483781 on 16 procs for 75 steps with 37048 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] 1300 398.53702 -205539.33 21.35787 94 0.38773898 0.39659935 6.0137119 703.6043 0.067808168 2.3177682 4.4265979 92.500769 0.39786514 0.41289519 0.3846039 10.307052 10.385797 0 0 0 0 0 26000 3 6 19 1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19 Loop time of 0.586411 on 16 procs for 100 steps with 37048 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] 1400 402.80537 -205549.3 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19 1471 402.80537 -206535.53 19.481887 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 88.193746 0.37856948 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 29420 3 6 19 Loop time of 0.473799 on 16 procs for 71 steps with 37048 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] 1400 402.80537 -205549.3 19.481632 95 0.32554201 0.39648737 6.0137119 703.6043 0.069550538 2.3177682 4.4265979 92.666429 0.39776836 0.41389491 0.38420043 10.307052 10.385797 0 0 0 0 0 28000 3 6 19 1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19 Loop time of 0.587342 on 16 procs for 100 steps with 37048 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] 1500 402.0803 -205537.7 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 92.857333 0.39767858 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 30000 3 6 19 1574 402.0803 -206535.53 20.903964 99 0.3340498 0.39635609 6.0137119 703.6043 0.070409086 2.3177682 4.4265979 88.491741 0.37898213 0.41489448 0.38372784 10.333041 10.385797 0 0 0 0 0 31480 3 6 19 Loop time of 0.493982 on 16 procs for 74 steps with 37048 atoms Final hyper stats ... Cummulative quantities for fix hyper: hyper time = 30000 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 = 4.4266 max drift distance of any atom = 2.31777 fraction of steps & bonds with zero bias = 0.0704091 Current quantities: ave bonds/atom = 6.01371 Cummulative quantities specific tofix hyper/local: # of new bonds formed = 19 max bonds/atom = 13 Quantities for this hyper run specific to fix hyper/local: ave boosted bonds/step = 92.8573 ave boost coeff of all bonds = 0.397679 max boost coeff of any bond = 0.414894 min boost coeff of any bond = 0.383728 max dist from my box of any non-maxstrain bond ghost atom = 10.333 max dist from my box of any bond ghost atom = 10.3858 count of ghost bond neighbors not found on reneighbor steps = 0 lost bond partners = 0 ave bias coeff for lost bond partners = 0 bias overlaps = 0 non-matching bias coeffs = 0 CPU time for bond builds = 0.044807 Current quantities specific to fix hyper/local: neighbor bonds/bond = 703.604 ave boost coeff for all bonds = 0.396356 Loop time of 17.9972 on 16 procs for 1500 steps with 37048 atoms Performance: 36.006 ns/day, 0.667 hours/ns, 83.346 timesteps/s 120.7% CPU use with 16 MPI tasks x no OpenMP threads Hyper stats: Dynamics time (%) = 8.87027 (49.2869) Quench time (%) = 8.15972 (45.3388) Other time (%) = 1.2212 (6.78552) MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.6 | 11.848 | 12.043 | 3.9 | 65.83 Neigh | 0.50025 | 0.52638 | 0.55163 | 2.1 | 2.92 Comm | 0.34528 | 0.49905 | 0.66742 | 13.3 | 2.77 Output | 0.0021305 | 0.0021461 | 0.0022686 | 0.1 | 0.01 Modify | 3.7498 | 3.9009 | 3.9786 | 2.8 | 21.67 Other | | 1.221 | | | 6.79 Nlocal: 2315.5 ave 2361 max 2267 min Histogram: 1 1 0 4 2 1 3 3 0 1 Nghost: 3187.88 ave 3236 max 3141 min Histogram: 1 0 3 2 2 1 4 1 1 1 Neighs: 53950.6 ave 54989 max 53049 min Histogram: 2 0 3 2 1 2 4 1 0 1 FullNghs: 542951 ave 554654 max 533224 min Histogram: 1 2 3 1 2 2 2 2 0 1 Total # of neighbors = 8687214 Ave neighs/atom = 234.485 Neighbor list builds = 165 Dangerous builds = 0 Total wall time: 0:00:22