LAMMPS (28 Feb 2019) # 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 = 0.00110102 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 ${ny} 1 replicate 8 8 1 orthogonal box = (0 0 -0.392) to (188.16 188.16 19.6) 4 by 4 by 1 MPI processor grid 36864 atoms Time spent = 0.00289989 secs # add adatoms include adatoms.list.${add} include adatoms.list.37K create_atoms 1 single 27.5 9.5 4 Created 1 atoms Time spent = 0.000200033 secs create_atoms 1 single 16 9 4 Created 1 atoms Time spent = 0.000183105 secs create_atoms 1 single 10 12 4 Created 1 atoms Time spent = 0.000180006 secs create_atoms 1 single 31 44 4 Created 1 atoms Time spent = 0.000190973 secs create_atoms 1 single 13 17 4 Created 1 atoms Time spent = 0.000185013 secs create_atoms 1 single 8.5 28.5 4 Created 1 atoms Time spent = 0.00018692 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 = 0.000191927 secs create_atoms 1 single 37.5 4.5 4 Created 1 atoms Time spent = 0.000238895 secs create_atoms 1 single 41.5 47.5 4 Created 1 atoms Time spent = 0.000191927 secs create_atoms 1 single 20.5 37.5 4 Created 1 atoms Time spent = 0.000185966 secs create_atoms 1 single 5 8 4 Created 1 atoms Time spent = 0.000170946 secs create_atoms 1 single 2.5 16.5 4 Created 1 atoms Time spent = 0.000174046 secs create_atoms 1 single 38.5 45.5 4 Created 1 atoms Time spent = 0.000172853 secs create_atoms 1 single 9 0 4 Created 1 atoms Time spent = 0.000187159 secs create_atoms 1 single 39 32 4 Created 1 atoms Time spent = 0.000180006 secs create_atoms 1 single 45.5 11.5 4 Created 1 atoms Time spent = 0.000189066 secs create_atoms 1 single 40 0 4 Created 1 atoms Time spent = 0.000170946 secs create_atoms 1 single 44.5 2.5 4 Created 1 atoms Time spent = 0.000191927 secs create_atoms 1 single 4.5 44.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 24.5 13.5 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 47.5 23.5 4 Created 1 atoms Time spent = 0.000181913 secs create_atoms 1 single 1 20 4 Created 1 atoms Time spent = 0.000167131 secs create_atoms 1 single 38.5 31.5 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 12.5 12.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 2 27 4 Created 1 atoms Time spent = 0.000170231 secs create_atoms 1 single 21 5 4 Created 1 atoms Time spent = 0.00018096 secs create_atoms 1 single 47 12 4 Created 1 atoms Time spent = 0.000166178 secs create_atoms 1 single 32.5 46.5 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 9.5 40.5 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 8.5 2.5 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 41.5 22.5 4 Created 1 atoms Time spent = 0.000175953 secs create_atoms 1 single 29 11 4 Created 1 atoms Time spent = 0.000165939 secs create_atoms 1 single 3.5 3.5 4 Created 1 atoms Time spent = 0.000174999 secs create_atoms 1 single 5 21 4 Created 1 atoms Time spent = 0.0001719 secs create_atoms 1 single 46.5 31.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 35 46 4 Created 1 atoms Time spent = 0.000178099 secs create_atoms 1 single 40.5 41.5 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 10 22 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 43.5 14.5 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 42 42 4 Created 1 atoms Time spent = 0.000184059 secs create_atoms 1 single 4 26 4 Created 1 atoms Time spent = 0.000178814 secs create_atoms 1 single 19 34 4 Created 1 atoms Time spent = 0.0001688 secs create_atoms 1 single 33 9 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 0.5 45.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 30.5 32.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 25.5 5.5 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 47.5 39.5 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 15 13 4 Created 1 atoms Time spent = 0.000174046 secs create_atoms 1 single 21 21 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 14 28 4 Created 1 atoms Time spent = 0.000170946 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 = 0.000167847 secs create_atoms 1 single 11 35 4 Created 1 atoms Time spent = 0.000168085 secs create_atoms 1 single 20.5 45.5 4 Created 1 atoms Time spent = 0.000177145 secs create_atoms 1 single 30.5 31.5 4 Created 1 atoms Time spent = 0.000167131 secs create_atoms 1 single 32.5 2.5 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 21.5 3.5 4 Created 1 atoms Time spent = 0.000166893 secs create_atoms 1 single 23 12 4 Created 1 atoms Time spent = 0.000169039 secs create_atoms 1 single 4.5 33.5 4 Created 1 atoms Time spent = 0.000178099 secs create_atoms 1 single 46 43 4 Created 1 atoms Time spent = 0.000175953 secs create_atoms 1 single 42.5 45.5 4 Created 1 atoms Time spent = 0.000169992 secs create_atoms 1 single 4.5 10.5 4 Created 1 atoms Time spent = 0.000175953 secs create_atoms 1 single 33.5 15.5 4 Created 1 atoms Time spent = 0.000158787 secs create_atoms 1 single 24 5 4 Created 1 atoms Time spent = 0.000158072 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 = 0.000160933 secs create_atoms 1 single 45.5 28.5 4 Created 1 atoms Time spent = 0.000159025 secs create_atoms 1 single 44.5 5.5 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 27.5 46.5 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 44.5 12.5 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 12 41 4 Created 1 atoms Time spent = 0.000166893 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 = 0.000158072 secs create_atoms 1 single 1 44 4 Created 1 atoms Time spent = 0.000157833 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 = 0.000172138 secs create_atoms 1 single 3 33 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 15 10 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 28.5 22.5 4 Created 1 atoms Time spent = 0.000161886 secs create_atoms 1 single 43 1 4 Created 1 atoms Time spent = 0.000166178 secs create_atoms 1 single 3.5 0.5 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 41 37 4 Created 1 atoms Time spent = 0.000160933 secs create_atoms 1 single 18.5 43.5 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 17 27 4 Created 1 atoms Time spent = 0.000159025 secs create_atoms 1 single 3 5 4 Created 1 atoms Time spent = 0.000161171 secs create_atoms 1 single 18.5 23.5 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 31.5 14.5 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 41 31 4 Created 1 atoms Time spent = 0.000159979 secs create_atoms 1 single 22 3 4 Created 1 atoms Time spent = 0.000158787 secs create_atoms 1 single 14.5 40.5 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 9 38 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 36 42 4 Created 1 atoms Time spent = 0.000170231 secs create_atoms 1 single 33 22 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 15.5 47.5 4 Created 1 atoms Time spent = 0.000162125 secs create_atoms 1 single 3 0 4 Created 1 atoms Time spent = 0.000157118 secs create_atoms 1 single 25.5 27.5 4 Created 1 atoms Time spent = 0.000159025 secs create_atoms 1 single 2.5 28.5 4 Created 1 atoms Time spent = 0.000166178 secs create_atoms 1 single 29.5 28.5 4 Created 1 atoms Time spent = 0.000160933 secs create_atoms 1 single 44.5 18.5 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 26 40 4 Created 1 atoms Time spent = 0.000157833 secs create_atoms 1 single 41 27 4 Created 1 atoms Time spent = 0.000156879 secs create_atoms 1 single 39.5 5.5 4 Created 1 atoms Time spent = 0.000167847 secs create_atoms 1 single 3 38 4 Created 1 atoms Time spent = 0.000156164 secs create_atoms 1 single 35 29 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 11 19 4 Created 1 atoms Time spent = 0.000164032 secs create_atoms 1 single 18 1 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 39.5 40.5 4 Created 1 atoms Time spent = 0.000157118 secs create_atoms 1 single 46 17 4 Created 1 atoms Time spent = 0.000164986 secs create_atoms 1 single 1.5 23.5 4 Created 1 atoms Time spent = 0.00015521 secs create_atoms 1 single 28.5 23.5 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 10 28 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 19 47 4 Created 1 atoms Time spent = 0.000159979 secs create_atoms 1 single 10.5 16.5 4 Created 1 atoms Time spent = 0.000163078 secs create_atoms 1 single 38 45 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 42.5 41.5 4 Created 1 atoms Time spent = 0.000159025 secs create_atoms 1 single 47.5 42.5 4 Created 1 atoms Time spent = 0.000155926 secs create_atoms 1 single 38 7 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 10 44 4 Created 1 atoms Time spent = 0.000158072 secs create_atoms 1 single 29.5 27.5 4 Created 1 atoms Time spent = 0.000159025 secs create_atoms 1 single 45 30 4 Created 1 atoms Time spent = 0.000172138 secs create_atoms 1 single 3 9 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 8.5 35.5 4 Created 1 atoms Time spent = 0.000148058 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 = 0.000155926 secs create_atoms 1 single 7.5 8.5 4 Created 1 atoms Time spent = 0.000146866 secs create_atoms 1 single 32.5 41.5 4 Created 1 atoms Time spent = 0.000146151 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 = 0.000146866 secs create_atoms 1 single 2 40 4 Created 1 atoms Time spent = 0.000148058 secs create_atoms 1 single 25 24 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 47.5 6.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 39.5 28.5 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 17 21 4 Created 1 atoms Time spent = 0.000150919 secs create_atoms 1 single 32 43 4 Created 1 atoms Time spent = 0.000149012 secs create_atoms 1 single 16.5 29.5 4 Created 1 atoms Time spent = 0.000154972 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 = 0.000148058 secs create_atoms 1 single 39 22 4 Created 1 atoms Time spent = 0.000148058 secs create_atoms 1 single 24.5 36.5 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 33 31 4 Created 1 atoms Time spent = 0.000149965 secs create_atoms 1 single 35.5 35.5 4 Created 1 atoms Time spent = 0.000185966 secs create_atoms 1 single 14.5 34.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 34 28 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 37 41 4 Created 1 atoms Time spent = 0.000146866 secs create_atoms 1 single 33 46 4 Created 1 atoms Time spent = 0.000149965 secs create_atoms 1 single 27.5 28.5 4 Created 1 atoms Time spent = 0.000149965 secs create_atoms 1 single 40.5 22.5 4 Created 1 atoms Time spent = 0.000148773 secs create_atoms 1 single 27.5 1.5 4 Created 1 atoms Time spent = 0.00014782 secs create_atoms 1 single 12 2 4 Created 1 atoms Time spent = 0.000146151 secs create_atoms 1 single 36 43 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 28.5 9.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 20.5 25.5 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 3 3 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 38 33 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 3 20 4 Created 1 atoms Time spent = 0.000149012 secs create_atoms 1 single 35 11 4 Created 1 atoms Time spent = 0.000154018 secs create_atoms 1 single 5 25 4 Created 1 atoms Time spent = 0.00014782 secs create_atoms 1 single 36.5 6.5 4 Created 1 atoms Time spent = 0.000152111 secs create_atoms 1 single 19.5 24.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 27 41 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 39.5 11.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 21.5 2.5 4 Created 1 atoms Time spent = 0.000152111 secs create_atoms 1 single 46.5 15.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 13 24 4 Created 1 atoms Time spent = 0.000153065 secs create_atoms 1 single 11 37 4 Created 1 atoms Time spent = 0.000146866 secs create_atoms 1 single 11.5 31.5 4 Created 1 atoms Time spent = 0.000158787 secs create_atoms 1 single 47 0 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 25.5 17.5 4 Created 1 atoms Time spent = 0.000144005 secs create_atoms 1 single 32 11 4 Created 1 atoms Time spent = 0.000149012 secs create_atoms 1 single 8 17 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 27.5 12.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 25 7 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 25.5 37.5 4 Created 1 atoms Time spent = 0.000161886 secs create_atoms 1 single 12 15 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 1 7 4 Created 1 atoms Time spent = 0.000154972 secs create_atoms 1 single 18.5 47.5 4 Created 1 atoms Time spent = 0.000162125 secs create_atoms 1 single 5 38 4 Created 1 atoms Time spent = 0.000145197 secs create_atoms 1 single 42 19 4 Created 1 atoms Time spent = 0.000147104 secs create_atoms 1 single 30.5 7.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 42.5 7.5 4 Created 1 atoms Time spent = 0.000145912 secs create_atoms 1 single 26.5 18.5 4 Created 1 atoms Time spent = 0.000150919 secs create_atoms 1 single 18.5 1.5 4 Created 1 atoms Time spent = 0.000144958 secs create_atoms 1 single 41.5 10.5 4 Created 1 atoms Time spent = 0.000151873 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:487) # 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 4.22555 on 16 procs for 1000 steps with 37048 atoms Performance: 102.235 ns/day, 0.235 hours/ns, 236.655 timesteps/s 98.5% 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 | 3.3283 | 3.3788 | 1.5 | 78.77 Neigh | 0.22391 | 0.23756 | 0.28119 | 2.7 | 5.62 Comm | 0.31341 | 0.3888 | 0.49372 | 8.0 | 9.20 Output | 0.00041842 | 0.00042947 | 0.00048399 | 0.0 | 0.01 Modify | 0.17166 | 0.2512 | 0.35242 | 9.5 | 5.94 Other | | 0.0193 | | | 0.46 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:487) 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 # test of histogramming and dump output of bias coeffs #fix histo all ave/histo 10 100 1000 0.9 1.1 100 f_HL # mode vector kind local file tmp.histo #dump 2 all local 1000 tmp.local f_HL # 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 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) = 6.941 | 6.942 | 6.942 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] 0 401.24089 -205562.85 0 0 0 1 0 0 0 0 0 0 0 1e+20 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 1e+20 0 0 0 0 0 0 1540 0 0 0 Loop time of 0.51152 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] 0 401.24089 -205562.85 24.755808 79 0.18753621 0 6.0138739 705.15041 3.5350432 0 0 0 0 1e+20 0 0 0 0 0 0 0 0 0 0 100 400.6027 -205547.79 21.854739 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 92.74 0.03245633 0.0067931852 0.99890138 0.98969319 1.0024404 0 0 0 0 0 2000 0 0 0 Loop time of 0.453073 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] 100 400.6027 -205547.79 21.854739 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 92.74 0.03245633 0.0067931852 0.99890138 0.98969319 1.0024404 0 0 0 0 0 2000 0 0 0 177 400.6027 -206534.96 21.854739 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 52.39548 0.03245633 0.0067931852 0.56435106 0.98969319 1.0024404 0 0 0 0 0 3540 0 0 0 Loop time of 0.494676 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] 100 400.6027 -205547.79 21.854339 92 0.43709939 0.99825259 6.0138739 705.15041 4.230764 92.74 0.03245633 0.0067931852 0.99890138 0.98969319 1.0024404 0 0 0 0 0 2000 0 0 0 200 400.46944 -205544.7 23.349576 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 92.525 0.040097271 0.0058362605 0.99830632 0.98259113 1.0048777 0 0 0 0 0 4000 0 0 0 Loop time of 0.450918 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] 200 400.46944 -205544.7 23.349576 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 92.525 0.040097271 0.0058362605 0.99830632 0.98259113 1.0048777 0 0 0 0 0 4000 0 0 0 273 400.46944 -206534.96 23.349576 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 67.783883 0.040097271 0.0058362605 0.73135994 0.98259113 1.0048777 0 0 0 0 0 5460 0 0 0 Loop time of 0.488918 on 16 procs for 73 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] 200 400.46944 -205544.7 23.349184 97 0.33740983 0.99723256 6.0138739 705.15041 4.230764 92.525 0.040097271 0.0058362605 0.99830632 0.98259113 1.0048777 0 0 0 0 0 4000 0 0 0 300 396.89568 -205540.38 19.394419 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 93.376667 0.047799236 0.0063898904 0.99785232 0.97756247 1.0073497 0 0 0 0 0 6000 0 0 0 Loop time of 0.45579 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] 300 396.89568 -205540.38 19.394419 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 93.376667 0.047799236 0.0063898904 0.99785232 0.97756247 1.0073497 0 0 0 0 0 6000 0 0 0 373 396.89568 -206534.96 19.394419 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 75.101877 0.047799236 0.0063898904 0.80256219 0.97756247 1.0073497 0 0 0 0 0 7460 0 0 0 Loop time of 0.49254 on 16 procs for 73 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] 300 396.89568 -205540.38 19.394206 94 0.35022551 0.99673595 6.0138739 705.15041 4.230764 93.376667 0.047799236 0.0063898904 0.99785232 0.97756247 1.0073497 0 0 0 0 0 6000 0 0 0 400 399.1218 -205541.68 18.990804 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 93.3775 0.055982437 0.0068271264 0.99752641 0.97044214 1.0098482 0 0 0 0 0 8000 0 0 0 Loop time of 0.452751 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] 400 399.1218 -205541.68 18.990804 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 93.3775 0.055982437 0.0068271264 0.99752641 0.97044214 1.0098482 0 0 0 0 0 8000 0 0 0 475 399.1218 -206534.96 18.990804 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 78.633684 0.055982437 0.0068271264 0.84002224 0.97044214 1.0098482 0 0 0 0 0 9500 0 0 0 Loop time of 0.4963 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] 400 399.1218 -205541.68 18.990689 94 0.3505205 0.99638391 6.0138739 705.15041 4.230764 93.3775 0.055982437 0.0068271264 0.99752641 0.97044214 1.0098482 0 0 0 0 0 8000 0 0 0 500 399.61667 -205539.79 19.794362 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 93.222 0.063096694 0.0076591363 0.99729174 0.96745199 1.0123163 0 0 0 0 0 10000 0 0 0 Loop time of 0.45226 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] 500 399.61667 -205539.79 19.794362 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 93.222 0.063096694 0.0076591363 0.99729174 0.96745199 1.0123163 0 0 0 0 0 10000 0 0 0 577 399.61667 -206534.96 19.794362 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 80.781629 0.063096694 0.0076591363 0.86420428 0.96745199 1.0123163 0 0 0 0 0 11540 0 0 0 Loop time of 0.518479 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] 500 399.61667 -205539.79 19.79402 99 0.33740217 0.99633812 6.0138739 705.15041 4.230764 93.222 0.063096694 0.0076591363 0.99729174 0.96745199 1.0123163 0 0 0 0 0 10000 0 0 0 600 397.41676 -205529.51 20.336863 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 93.621667 0.066686842 0.0091859078 0.99712746 0.96713729 1.0148143 0 0 0 0 0 12000 0 0 0 Loop time of 0.452059 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] 600 397.41676 -205529.51 20.336863 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 93.621667 0.066686842 0.0091859078 0.99712746 0.96713729 1.0148143 0 0 0 0 0 12000 0 0 0 677 397.41676 -206534.96 20.336863 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 82.973412 0.066686842 0.0091859078 0.8837171 0.96713729 1.0148143 0 0 0 0 0 13540 0 0 0 Loop time of 0.5171 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] 600 397.41676 -205529.51 20.336526 99 0.35185916 0.99625666 6.0138739 705.15041 4.230764 93.621667 0.066686842 0.0091859078 0.99712746 0.96713729 1.0148143 0 0 0 0 0 12000 0 0 0 700 403.33442 -205550.89 18.955866 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 94.135714 0.068078003 0.0094089081 0.99698101 0.9641519 1.0173022 0 0 0 0 0 14000 0 0 0 Loop time of 0.450117 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] 700 403.33442 -205550.89 18.955866 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 94.135714 0.068078003 0.0094089081 0.99698101 0.9641519 1.0173022 0 0 0 0 0 14000 0 0 0 783 403.33442 -206534.96 18.955866 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 84.157088 0.068078003 0.0094089081 0.89129847 0.9641519 1.0173022 0 0 0 0 0 15660 0 0 0 Loop time of 0.541959 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] 700 403.33442 -205550.89 18.955589 93 0.42542334 0.99592297 6.0138739 705.15041 4.230764 94.135714 0.068078003 0.0094089081 0.99698101 0.9641519 1.0173022 0 0 0 0 0 14000 0 0 0 800 397.5897 -205530.58 19.298375 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 94.69125 0.070492258 0.0098477948 0.99683461 0.96199283 1.0198015 0 0 0 0 0 16000 0 0 0 Loop time of 0.454322 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] 800 397.5897 -205530.58 19.298375 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 94.69125 0.070492258 0.0098477948 0.99683461 0.96199283 1.0198015 0 0 0 0 0 16000 0 0 0 877 397.5897 -206534.96 19.298375 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 86.377423 0.070492258 0.0098477948 0.90931322 0.96199283 1.0198015 0 0 0 0 0 17540 0 0 0 Loop time of 0.502899 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] 800 397.5897 -205530.58 19.29822 97 0.42432974 0.99573055 6.0138739 705.15041 4.2562861 94.69125 0.070492258 0.0098477948 0.99683461 0.96199283 1.0198015 0 0 0 0 0 16000 0 0 0 900 402.04231 -205545.55 18.434766 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 94.956667 0.072594517 0.0091737752 0.99670822 0.95723843 1.0223007 0 0 0 0 0 18000 0 0 0 Loop time of 0.451618 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] 900 402.04231 -205545.55 18.434766 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 94.956667 0.072594517 0.0091737752 0.99670822 0.95723843 1.0223007 0 0 0 0 0 18000 0 0 0 976 402.04231 -206534.96 18.434766 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 87.5625 0.072594517 0.0091737752 0.91909569 0.95723843 1.0223007 0 0 0 0 0 19520 0 0 0 Loop time of 0.493429 on 16 procs for 76 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] 900 402.04231 -205545.55 18.434576 91 0.34927854 0.99563819 6.0138739 705.15041 4.2562861 94.956667 0.072594517 0.0091737752 0.99670822 0.95723843 1.0223007 0 0 0 0 0 18000 0 0 0 1000 403.13682 -205538.62 20.371378 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 94.973 0.075589904 0.0088025018 0.99659567 0.95567008 1.0247999 0 0 0 0 0 20000 0 0 0 Loop time of 0.452482 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] 1000 403.13682 -205538.62 20.371378 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 94.973 0.075589904 0.0088025018 0.99659567 0.95567008 1.0247999 0 0 0 0 0 20000 0 0 0 1081 403.13682 -206534.96 20.371378 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 87.856614 0.075589904 0.0088025018 0.92192014 0.95567008 1.0247999 0 0 0 0 0 21620 0 0 0 Loop time of 0.521678 on 16 procs for 81 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] 1000 403.13682 -205538.62 20.371013 100 0.36854432 0.99555559 6.0138739 705.15041 4.2562861 94.973 0.075589904 0.0088025018 0.99659567 0.95567008 1.0247999 0 0 0 0 0 20000 0 0 0 1100 401.64961 -205531.15 16.838899 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 95.323636 0.077697032 0.0088979171 0.99649521 0.95206312 1.0272987 0 0 0 0 0 22000 0 0 0 Loop time of 0.452415 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] 1100 401.64961 -205531.15 16.838899 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 95.323636 0.077697032 0.0088979171 0.99649521 0.95206312 1.0272987 0 0 0 0 0 22000 0 0 0 1179 401.64961 -206534.96 16.838899 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 88.936387 0.077697032 0.0088979171 0.92972412 0.95206312 1.0272987 0 0 0 0 0 23580 0 0 0 Loop time of 0.50337 on 16 procs for 79 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] 1100 401.64961 -205531.15 16.838708 93 0.37998317 0.99541314 6.0138739 705.15041 4.2562861 95.323636 0.077697032 0.0088979171 0.99649521 0.95206312 1.0272987 0 0 0 0 0 22000 0 0 0 1200 400.40964 -205539.37 19.135216 99 0.67128843 0.99558682 6.0138739 705.15041 4.6317552 95.505 0.080458266 0.0085684868 0.99641317 0.95050066 1.029798 0 0 0 0 0 24000 0 0 0 Loop time of 0.44891 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] 1200 400.40964 -205539.37 19.135216 99 0.67128843 0.99558682 6.0138739 705.15041 4.6317552 95.505 0.080458266 0.0085684868 0.99641317 0.95050066 1.029798 0 0 0 0 0 24000 0 0 0 1276 400.40964 -206534.97 19.135216 99 0.67128843 0.99558682 6.0138739 705.15041 4.6317552 89.816614 0.080458266 0.0085684868 0.93706567 0.95050066 1.029798 0 0 0 0 0 25520 0 0 0 Loop time of 0.508519 on 16 procs for 76 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] 1200 400.40964 -205539.37 19.448471 100 0.41040038 0.99558682 6.0138739 705.141 4.6317552 95.505 0.080458266 0.0085684868 0.99641317 0.95050066 1.029798 2.2953088 0 0 0 0 24000 1 2 6 1300 401.71843 -205549 19.86411 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 95.636923 0.080786307 0.0080834567 0.99634504 0.95016182 1.0314365 2.2953088 0 0 0 0 26000 1 2 6 Loop time of 0.453256 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] 1300 401.71843 -205549 19.86411 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 95.636923 0.080786307 0.0080834567 0.99634504 0.95016182 1.0314365 2.2953088 0 0 0 0 26000 1 2 6 1376 401.71843 -206534.97 19.86411 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 90.354651 0.080786307 0.0080834567 0.94131435 0.95016182 1.0314365 2.2953088 0 0 0 0 27520 1 2 6 Loop time of 0.502886 on 16 procs for 76 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] 1300 401.71843 -205549 19.863856 94 0.31328255 0.99531422 6.0138739 705.141 4.6317552 95.636923 0.080786307 0.0080834567 0.99634504 0.95016182 1.0314365 2.2953088 0 0 0 0 26000 1 2 6 1400 397.79762 -205534.95 19.064761 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 95.55 0.080145025 0.0081557898 0.99625782 0.94925079 1.0339117 2.2953088 0 0 0 0 28000 1 2 6 Loop time of 0.453094 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] 1400 397.79762 -205534.95 19.064761 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 95.55 0.080145025 0.0081557898 0.99625782 0.94925079 1.0339117 2.2953088 0 0 0 0 28000 1 2 6 1477 397.79762 -206534.97 19.064761 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 90.56872 0.080145025 0.0081557898 0.94432021 0.94925079 1.0339117 2.2953088 0 0 0 0 29540 1 2 6 Loop time of 0.515217 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] 1400 397.79762 -205534.95 19.064345 90 0.33635396 0.99488167 6.0138739 705.141 4.6317552 95.55 0.080145025 0.0081557898 0.99625782 0.94925079 1.0339117 2.2953088 0 0 0 0 28000 1 2 6 1500 400.56079 -205539.86 18.860257 93 0.35488977 0.99467946 6.0138739 705.141 4.6317552 95.578667 0.080575861 0.0083561185 0.99615829 0.94636637 1.0355154 2.2953088 0 0 0 0 30000 1 2 6 Loop time of 0.450111 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] 1500 400.56079 -205539.86 18.860257 93 0.35488977 0.99467946 6.0138739 705.141 4.6317552 95.578667 0.080575861 0.0083561185 0.99615829 0.94636637 1.0355154 2.2953088 0 0 0 0 30000 1 2 6 1584 400.56079 -206534.97 18.860257 93 0.35488977 0.99467946 6.0138739 705.141 4.6317552 90.510101 0.080575861 0.0083561185 0.94333171 0.94636637 1.0355154 2.2953088 0 0 0 0 31680 1 2 6 Loop time of 0.566455 on 16 procs for 84 steps with 37048 atoms Final hyper stats ... Cummulative quantities for fix hyper: hyper time = 30000 time boost factor = 4000 event timesteps = 1 # of atoms in events = 2 Quantities for this hyper run: event timesteps = 1 # of atoms in events = 2 max length of any bond = 4.63176 max drift distance of any atom = 2.29531 fraction of biased bonds with zero bias = 0.0805759 fraction of biased bonds with negative strain = 0.00835612 Current quantities: ave bonds/atom = 6.01387 Cummulative quantities specific to fix hyper/local: # of new bonds formed = 6 max bonds/atom = 13 Quantities for this hyper run specific to fix hyper/local: ave biased bonds/step = 95.5787 ave bias coeff of all bonds = 0.996158 min bias coeff of any bond = 0.946366 max bias coeff of any bond = 1.03552 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 = 0.0147002 Current quantities specific to fix hyper/local: neighbor bonds/bond = 705.141 ave boost coeff for all bonds = 0.994679 Loop time of 14.9193 on 16 procs for 1500 steps with 37048 atoms Performance: 43.434 ns/day, 0.553 hours/ns, 100.541 timesteps/s 128.3% CPU use with 16 MPI tasks x no OpenMP threads Hyper stats: Dynamics time (%) = 6.78318 (45.4657) Quench time (%) = 7.66443 (51.3725) Other time (%) = 0.189889 (1.27277) MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.881 | 12.051 | 2.6 | 79.64 Neigh | 0.49995 | 0.52243 | 0.54427 | 1.9 | 3.50 Comm | 0.34477 | 0.51495 | 0.62326 | 10.4 | 3.45 Output | 0.0017493 | 0.0017652 | 0.0018535 | 0.1 | 0.01 Modify | 1.7669 | 1.8088 | 1.8523 | 1.7 | 12.12 Other | | 0.1899 | | | 1.27 Nlocal: 2315.5 ave 2353 max 2275 min Histogram: 1 1 1 3 0 2 5 2 0 1 Nghost: 3187.62 ave 3228 max 3148 min Histogram: 1 0 2 4 2 2 1 3 0 1 Neighs: 54002.8 ave 54567 max 53263 min Histogram: 1 0 2 1 3 2 2 1 1 3 FullNghs: 542996 ave 554820 max 527895 min Histogram: 1 0 0 4 1 3 3 2 0 2 Total # of neighbors = 8687932 Ave neighs/atom = 234.505 Neighbor list builds = 166 Dangerous builds = 0 Total wall time: 0:00:19