LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15014 3.15014 3.15014 Created orthogonal box = (0 0 0) to (31.5014 31.5014 31.5014) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.02033 secs Initial system volume: 31259.9912470721 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.10022 ghost atom cutoff = 8.10022 binsize = 4.05011, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.10022 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13554.595 -13554.595 -13620.007 -13620.007 253.15 253.15 31259.991 31259.991 2235.0709 2235.0709 1000 -13489.127 -13489.127 -13553.89 -13553.89 250.63856 250.63856 31360.054 31360.054 -43.142991 -43.142991 Loop time of 13.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 6.337 ns/day, 3.787 hours/ns, 73.347 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052611 | 0.052611 | 0.052611 | 0.0 | 0.39 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23956 | 0.23956 | 0.23956 | 0.0 | 1.76 Other | | 0.03217 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13489.127 -13489.127 -13553.89 -13553.89 250.63856 250.63856 31360.054 31360.054 -43.142991 -43.142991 2000 -13487.047 -13487.047 -13552.835 -13552.835 254.60558 254.60558 31382.648 31382.648 -1874.3477 -1874.3477 Loop time of 15.1073 on 1 procs for 1000 steps with 2000 atoms Performance: 5.719 ns/day, 4.196 hours/ns, 66.193 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.627 | 14.627 | 14.627 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.75 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29518 | 0.29518 | 0.29518 | 0.0 | 1.95 Other | | 0.07239 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276790 ave 276790 max 276790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276790 Ave neighs/atom = 138.395 Neighbor list builds = 0 D Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13466.029 -13466.029 -13541.128 -13541.128 290.64177 290.64177 31377.025 31377.025 39.205411 39.205411 3000 -13469.523 -13469.523 -13547.732 -13547.732 302.67801 302.67801 31373.879 31373.879 -201.56826 -201.56826 Loop time of 14.3831 on 1 procs for 1000 steps with 2000 atoms Performance: 6.007 ns/day, 3.995 hours/ns, 69.526 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.033 | 14.033 | 14.033 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072605 | 0.072605 | 0.072605 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26509 | 0.26509 | 0.26509 | 0.0 | 1.84 Other | | 0.01197 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277840 ave 277840 max 277840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277840 Ave neighs/atom = 138.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13469.523 -13469.523 -13547.732 -13547.732 302.67801 302.67801 31373.879 31373.879 -201.56826 -201.56826 4000 -13465.957 -13465.957 -13541.596 -13541.596 292.73162 292.73162 31373.318 31373.318 339.01252 339.01252 Loop time of 15.0718 on 1 procs for 1000 steps with 2000 atoms Performance: 5.733 ns/day, 4.187 hours/ns, 66.349 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.722 | 14.722 | 14.722 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26484 | 0.26484 | 0.26484 | 0.0 | 1.76 Other | | 0.03197 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277696 ave 277696 max 277696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277696 Ave neighs/atom = 138.848 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13465.957 -13465.957 -13541.596 -13541.596 292.73162 292.73162 31373.318 31373.318 339.01252 339.01252 5000 -13469.132 -13469.132 -13543.305 -13543.305 287.05702 287.05702 31369.362 31369.362 238.53033 238.53033 Loop time of 14.9518 on 1 procs for 1000 steps with 2000 atoms Performance: 5.779 ns/day, 4.153 hours/ns, 66.882 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.66 | 14.66 | 14.66 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093179 | 0.093179 | 0.093179 | 0.0 | 0.62 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.16642 | 0.16642 | 0.16642 | 0.0 | 1.11 Other | | 0.03201 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277836 ave 277836 max 277836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277836 Ave neighs/atom = 138.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.048326274526, Press = -146.958143385782 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13469.132 -13469.132 -13543.305 -13543.305 287.05702 287.05702 31369.362 31369.362 238.53033 238.53033 6000 -13466.787 -13466.787 -13544.532 -13544.532 300.88414 300.88414 31394.148 31394.148 -1788.4041 -1788.4041 Loop time of 14.9597 on 1 procs for 1000 steps with 2000 atoms Performance: 5.776 ns/day, 4.155 hours/ns, 66.846 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.677 | 14.677 | 14.677 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052502 | 0.052502 | 0.052502 | 0.0 | 0.35 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2178 | 0.2178 | 0.2178 | 0.0 | 1.46 Other | | 0.01193 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277768 ave 277768 max 277768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277768 Ave neighs/atom = 138.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.399103706833, Press = -9.2614854144998 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13466.787 -13466.787 -13544.532 -13544.532 300.88414 300.88414 31394.148 31394.148 -1788.4041 -1788.4041 7000 -13467.927 -13467.927 -13544.147 -13544.147 294.97948 294.97948 31348.499 31348.499 1975.34 1975.34 Loop time of 14.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.948 hours/ns, 70.366 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.989 | 13.989 | 13.989 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052617 | 0.052617 | 0.052617 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.14757 | 0.14757 | 0.14757 | 0.0 | 1.04 Other | | 0.02204 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 FullNghs: 278320 ave 278320 max 278320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278320 Ave neighs/atom = 139.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.445008856072, Press = 16.730102012522 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13447.443 -13447.443 -13531.872 -13531.872 326.74826 326.74826 31383.335 31383.335 493.00334 493.00334 8000 -13447.486 -13447.486 -13532.79 -13532.79 330.13495 330.13495 31388.562 31388.562 -69.551294 -69.551294 Loop time of 16.3319 on 1 procs for 1000 steps with 2000 atoms Performance: 5.290 ns/day, 4.537 hours/ns, 61.230 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12293 | 0.12293 | 0.12293 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18682 | 0.18682 | 0.18682 | 0.0 | 1.14 Other | | 0.05204 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278632 ave 278632 max 278632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278632 Ave neighs/atom = 139.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.438178698607, Press = 32.7189329628565 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13447.486 -13447.486 -13532.79 -13532.79 330.13495 330.13495 31388.562 31388.562 -69.551294 -69.551294 9000 -13447.149 -13447.149 -13532.754 -13532.754 331.3031 331.3031 31417.295 31417.295 -2122.1352 -2122.1352 Loop time of 16.9227 on 1 procs for 1000 steps with 2000 atoms Performance: 5.106 ns/day, 4.701 hours/ns, 59.092 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.511 | 16.511 | 16.511 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17285 | 0.17285 | 0.17285 | 0.0 | 1.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20678 | 0.20678 | 0.20678 | 0.0 | 1.22 Other | | 0.0319 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278550 ave 278550 max 278550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278550 Ave neighs/atom = 139.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.77665759938, Press = 14.3732101031346 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13447.149 -13447.149 -13532.754 -13532.754 331.3031 331.3031 31417.295 31417.295 -2122.1352 -2122.1352 10000 -13446.55 -13446.55 -13532.407 -13532.407 332.27451 332.27451 31416.962 31416.962 -2034.7136 -2034.7136 Loop time of 17.017 on 1 procs for 1000 steps with 2000 atoms Performance: 5.077 ns/day, 4.727 hours/ns, 58.765 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.655 | 16.655 | 16.655 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1031 | 0.1031 | 0.1031 | 0.0 | 0.61 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18723 | 0.18723 | 0.18723 | 0.0 | 1.10 Other | | 0.07204 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277968 ave 277968 max 277968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277968 Ave neighs/atom = 138.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.980312247875, Press = 6.93760719285558 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13446.55 -13446.55 -13532.407 -13532.407 332.27451 332.27451 31416.962 31416.962 -2034.7136 -2034.7136 11000 -13447.772 -13447.772 -13529.869 -13529.869 317.72501 317.72501 31412.087 31412.087 -1623.5081 -1623.5081 Loop time of 16.8882 on 1 procs for 1000 steps with 2000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.213 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.497 | 16.497 | 16.497 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22655 | 0.22655 | 0.22655 | 0.0 | 1.34 Other | | 0.01191 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278056 ave 278056 max 278056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278056 Ave neighs/atom = 139.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.6366607378, Press = -2.62904296860938 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13447.772 -13447.772 -13529.869 -13529.869 317.72501 317.72501 31412.087 31412.087 -1623.5081 -1623.5081 12000 -13448.198 -13448.198 -13530.956 -13530.956 320.28205 320.28205 31385.493 31385.493 655.04717 655.04717 Loop time of 16.7748 on 1 procs for 1000 steps with 2000 atoms Performance: 5.151 ns/day, 4.660 hours/ns, 59.613 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.334 | 16.334 | 16.334 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17292 | 0.17292 | 0.17292 | 0.0 | 1.03 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25649 | 0.25649 | 0.25649 | 0.0 | 1.53 Other | | 0.01187 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278374 ave 278374 max 278374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278374 Ave neighs/atom = 139.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 331.841859715406, Press = -2.83521403501029 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13448.198 -13448.198 -13530.956 -13530.956 320.28205 320.28205 31385.493 31385.493 655.04717 655.04717 13000 -13445.37 -13445.37 -13529.54 -13529.54 325.74695 325.74695 31383.073 31383.073 847.81867 847.81867 Loop time of 16.7852 on 1 procs for 1000 steps with 2000 atoms Performance: 5.147 ns/day, 4.663 hours/ns, 59.576 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.335 | 16.335 | 16.335 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 1.94 Other | | 0.05188 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278584 ave 278584 max 278584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278584 Ave neighs/atom = 139.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.316660702288, Press = -0.453219432185892 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13445.37 -13445.37 -13529.54 -13529.54 325.74695 325.74695 31383.073 31383.073 847.81867 847.81867 14000 -13447.082 -13447.082 -13530.256 -13530.256 321.891 321.891 31398.201 31398.201 -534.20948 -534.20948 Loop time of 16.8008 on 1 procs for 1000 steps with 2000 atoms Performance: 5.143 ns/day, 4.667 hours/ns, 59.521 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20764 | 0.20764 | 0.20764 | 0.0 | 1.24 Other | | 0.03212 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278970 ave 278970 max 278970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278970 Ave neighs/atom = 139.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.491881156126, Press = 0.0629894867977824 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEnEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13466.801 -13466.801 -13542.715 -13542.715 293.79483 293.79483 31368.606 31368.606 685.09811 685.09811 15000 -13465.861 -13465.861 -13541.521 -13541.521 292.80944 292.80944 31421.549 31421.549 -3535.9805 -3535.9805 Loop time of 16.5509 on 1 procs for 1000 steps with 2000 atoms Performance: 5.220 ns/day, 4.597 hours/ns, 60.420 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.93 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.89 Other | | 0.01208 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277776 ave 277776 max 277776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277776 Ave neighs/atom = 138.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.109513104867, Press = 1.70117243120341 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13465.861 -13465.861 -13541.521 -13541.521 292.80944 292.80944 31421.549 31421.549 -3535.9805 -3535.9805 16000 -13467.941 -13467.941 -13543.354 -13543.354 291.85845 291.85845 31348.216 31348.216 2068.9609 2068.9609 Loop time of 15.0843 on 1 procs for 1000 steps with 2000 atoms Performance: 5.728 ns/day, 4.190 hours/ns, 66.294 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072708 | 0.072708 | 0.072708 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20594 | 0.20594 | 0.20594 | 0.0 | 1.37 Other | | 0.01195 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277270 ave 277270 max 277270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277270 Ave neighs/atom = 138.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.332037357783, Press = 2.77705700041179 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13467.941 -13467.941 -13543.354 -13543.354 291.85845 291.85845 31348.216 31348.216 2068.9609 2068.9609 17000 -13466.706 -13466.706 -13544.037 -13544.037 299.28028 299.28028 31372.27 31372.27 265.9691 265.9691 Loop time of 14.7701 on 1 procs for 1000 steps with 2000 atoms Performance: 5.850 ns/day, 4.103 hours/ns, 67.704 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.479 | 14.479 | 149 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05291 | 0.05291 | 0.05291 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26393 | 0.26393 | 0.26393 | 0.0 | 1.88 Other | | 0.03205 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278268 ave 278268 max 278268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278268 Ave neighs/atom = 139.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.014592968097, Press = -0.981454486981525 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13446.856 -13446.856 -13533.065 -13533.065 333.63761 333.63761 31350.911 31350.911 3124.3869 3124.3869 18000 -13445.825 -13445.825 -13534.19 -13534.19 341.98275 341.98275 31345.347 31345.347 3580.127 3580.127 Loop time of 14.2896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.046 ns/day, 3.969 hours/ns, 69.981 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.899 | 13.899 | 13.899 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24668 | 0.24668 | 0.24668 | 0.0 | 1.73 Other | | 0.03193 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278888 ave 278888 max 278888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278888 Ave neighs/atom = 139.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.81060999692, Press = 1.74728893443743 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13445.825 -13445.825 -13534.19 -13534.19 341.98275 341.98275 31345.347 31345.347 3580.127 3580.127 19000 -13451.177 -13451.177 -13537.36 -13537.36 333.53516 333.53516 31364.054 31364.054 1795.7789 1795.7789 Loop time of 16.0969 on 1 procs for 1000 steps with 2000 atoms Performance: 5.367 ns/day, 4.471 hours/ns, 62.124 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.736 | 15.736 | 15.736 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092656 | 0.092656 | 0.092656 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25589 | 0.25589 | 0.25589 | 0.0 | 1.59 Other | | 0.01192 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278896 ave 278896 max 278896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278896 Ave neighs/atom = 139.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.811349208544, Press = 3.74269535493396 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13451.177 -13451.177 -13537.36 -13537.36 333.53516 333.53516 31364.054 31364.054 1795.7789 1795.7789 20000 -13447.439 -13447.439 -13532.569 -13532.569 329.46187 329.46187 31396.774 31396.774 -508.10581 -508.10581 Loop time of 14.3362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.027 ns/day, 3.982 hours/ns, 69.754 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.106 | 14.106 | 14.106 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 0.23 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16569 | 0.16569 | 0.16569 | 0.0 | 1.16 Other | | 0.03164 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278424 ave 278424 max 278424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278424 Ave neighs/atom = 139.212 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703657197962, Press = 1.82246884195219 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13447.439 -13447.439 -13532.569 -13532.569 329.46187 329.46187 31396.774 31396.774 -508.10581 -508.10581 21000 -13447.268 -13447.268 -13534.241 -13534.241 336.59439 336.59439 31402.769 31402.769 -1208.4391 -1208.4391 Loop time of 13.6355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.336 ns/day, 3.788 hours/ns, 73.338 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072824 | 0.072824 | 0.072824 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32682 | 0.32682 | 0.32682 | 0.0 | 2.40 Other | | 0.03187 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278336 ave 278336 max 278336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278336 Ave neighs/atom = 139.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772925331481, Press = 0.376787128677739 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13447.268 -13447.268 -13534.241 -13534.241 336.59439 336.59439 31402.769 31402.769 -1208.4391 -1208.4391 22000 -13447.336 -13447.336 -13533.16 -13533.16 332.15001 332.15001 31398.7 31398.7 -823.24234 -823.24234 Loop time of 14.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 6.001 ns/day, 4.000 hours/ns, 69.453 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1127 | 0.1127 | 0.1127 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1764 | 0.1764 | 0.1764 | 0.0 | 1.23 Other | | 0.03196 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278362 ave 278362 max 278362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278362 Ave neighs/atom = 139.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770007970737, Press = -0.602777396417413 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13447.336 -13447.336 -13533.16 -13533.16 332.15001 332.15001 31398.7 31398.7 -823.24234 -823.24234 23000 -13445.661 -13445.661 -13532.555 -13532.555 336.28914 336.28914 31398.383 31398.383 -552.80159 -552.80159 Loop time of 13.9275 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.869 hours/ns, 71.800 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.596 | 13.596 | 13.596 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072548 | 0.072548 | 0.072548 | 0.0 | 0.52 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.22682 | 0.22682 | 0.22682 | 0.0 | 1.63 Other | | 0.03189 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5467 ave 5467 max 5467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278344 ave 278344 max 278344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278344 Ave neighs/atom = 139.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703728894812, Press = -1.02511964783965 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13445.661 -13445.661 -13532.555 -13532.555 336.28914 336.28914 31398.383 31398.383 -552.80159 -552.80159 24000 -13450.711 -13450.711 -13532.242 -13532.242 315.53535 315.53535 31371.171 31371.171 1460.6801 1460.6801 Loop time of 13.8712 on 1 procs for 1000 steps with 2000 atoms Performance: 6.229 ns/day, 3.853 hours/ns, 72.092 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.54 | 13.54 | 13.54 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.81 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16678 | 0.16678 | 0.16678 | 0.0 | 1.20 Other | | 0.05177 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278118 ave 278118 max 278118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278118 Ave neighs/atom = 139.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.628090604324, Press = -0.921087772545412 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13450.711 -13450.711 -13532.242 -13532.242 315.53535 315.53535 31371.171 31371.171 1460.6801 1460.6801 25000 -13445.257 -13445.257 -13532.415 -13532.415 337.31158 337.31158 31348.053 31348.053 3613.475 3613.475 Loop time of 13.1889 on 1 procs for 1000 steps with 2000 atoms Performance: 6.551 ns/day, 3.664 hours/ns, 75.821 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.909 | 12.909 | 12.909 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072553 | 0.072553 | 0.072553 | 0.0 | 0.55 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19588 | 0.19588 | 0.19588 | 0.0 | 1.49 Other | | 0.01167 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278636 ave 278636 max 278636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278636 Ave neighs/atom = 139.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.491483073902, Press = 0.957202654648235 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13445.257 -13445.257 -13532.415 -13532.415 337.31158 337.31158 31348.053 31348.053 3613.475 3613.475 26000 -13447.559 -13447.559 -13534.154 -13534.154 335.13505 335.13505 31363.922 31363.922 2206.1427 2206.1427 Loop time of 13.2243 on 1 procs for 1000 steps with 2000 atoms Performance: 6.533 ns/day, 3.673 hours/ns, 75.618 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.963 | 12.963 | 12.963 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072864 | 0.072864 | 0.072864 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13699 | 0.13699 | 0.13699 | 0.0 | 1.04 Other | | 0.05195 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279076 ave 279076 max 279076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279076 Ave neighs/atom = 139.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.51118780311, Press = 3.79933204688089 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13447.559 -13447.559 -13534.154 -13534.154 335.13505 335.13505 31363.922 31363.922 2206.1427 2206.1427 27000 -13444.295 -13444.295 -13529.424 -13529.424 329.45973 329.45973 31398.856 31398.856 -443.23561 -443.23561 Loop time of 13.7244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.295 ns/day, 3.812 hours/ns, 72.863 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.435 | 13.435 | 13.435 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082379 | 0.082379 | 0.082379 | 0.0 | 0.60 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19529 | 0.19529 | 0.19529 | 0.0 | 1.42 Other | | 0.01158 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278674 ave 278674 max 278674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278674 Ave neighs/atom = 139.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712823693898, Press = 1.72405680182413 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13444.295 -13444.295 -13529.424 -13529.424 329.45973 329.45973 31398.856 31398.856 -443.23561 -443.23561 28000 -13447.088 -13447.088 -13533.326 -13533.326 333.74863 333.74863 31402.138 31402.138 -946.8079 -946.8079 Loop time of 13.7956 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.487 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.544 | 13.544 | 13.544 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052932 | 0.052932 | 0.052932 | 0.0 | 0.38 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18713 | 0.18713 | 0.18713 | 0.0 | 1.36 Other | | 0.01175 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278556 ave 278556 max 278556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278556 Ave neighs/atom = 139.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.779370316961, Press = 0.205615880097515 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13447.088 -13447.088 -13533.326 -13533.326 333.74863 333.74863 31402.138 31402.138 -946.8079 -946.8079 29000 -13443.517 -13443.517 -13530.669 -13530.669 337.28448 337.28448 31409.793 31409.793 -1292.5904 -1292.5904 Loop time of 13.11 on 1 procs for 1000 steps with 2000 atoms Performance: 6.590 ns/day, 3.642 hours/ns, 76.278 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052299 | 0.052299 | 0.052299 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25653 | 0.25653 | 0.25653 | 0.0 | 1.96 Other | | 0.03185 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277970 ave 277970 max 277970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277970 Ave neighs/atom = 138.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.974316724406, Press = -0.918849814416777 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13443.517 -13443.517 -13530.669 -13530.669 337.28448 337.28448 31409.793 31409.793 -1292.5904 -1292.5904 30000 -13446.526 -13446.526 -13533.414 -13533.414 336.26372 336.26372 31399.774 31399.774 -635.88121 -635.88121 Loop time of 13.6528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.328 ns/day, 3.792 hours/ns, 73.245 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.251 | 13.251 | 13.251 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.83 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27684 | 0.27684 | 0.27684 | 0.0 | 2.03 Other | | 0.01187 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278236 ave 278236 max 278236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278236 Ave neighs/atom = 139.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005068554791, Press = -1.6301843612135 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13446.526 -13446.526 -13533.414 -13533.414 336.26372 336.26372 31399.774 31399.774 -635.88121 -635.88121 31000 -13450.696 -13450.696 -13534.422 -13534.422 324.02564 324.02564 31378.911 31378.911 810.42872 810.42872 Loop time of 13.2868 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.691 hours/ns, 75.263 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.076 | 13.076 | 13.076 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032647 | 0.032647 | 0.032647 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 1.25 Other | | 0.01173 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278142 ave 278142 max 278142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278142 Ave neighs/atom = 139.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.973960818533, Press = -1.46971656423874 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13450.696 -13450.696 -13534.422 -13534.422 324.02564 324.02564 31378.911 31378.911 810.42872 810.42872 32000 -13445.95 -13445.95 -13532.529 -13532.529 335.06804 335.06804 31349.228 31349.228 3539.9666 3539.9666 Loop time of 13.442 on 1 procs for 1000 steps with 2000 atoms Performance: 6.428 ns/day, 3.734 hours/ns, 74.394 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.222 | 13.222 | 13.222 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072317 | 0.072317 | 0.072317 | 0.0 | 0.54 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.13626 | 0.13626 | 0.13626 | 0.0 | 1.01 Other | | 0.01179 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278500 ave 278500 max 278500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278500 Ave neighs/atom = 139.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915637950042, Press = -0.571150430447604 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13445.95 -13445.95 -13532.529 -13532.529 335.06804 335.06804 31349.228 31349.228 3539.9666 3539.9666 33000 -13448.52 -13448.52 -13531.492 -13531.492 321.10796 321.10796 31355.215 31355.215 2952.6167 2952.6167 Loop time of 13.0767 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.632 hours/ns, 76.472 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.714 | 12.714 | 12.714 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092809 | 0.092809 | 0.092809 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23743 | 0.23743 | 0.23743 | 0.0 | 1.82 Other | | 0.03201 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278902 ave 278902 max 278902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278902 Ave neighs/atom = 139.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802322523186, Press = 1.8615245513288 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13448.52 -13448.52 -13531.492 -13531.492 321.10796 321.10796 31355.215 31355.215 2952.6167 2952.6167 34000 -13445.264 -13445.264 -13532.468 -13532.468 337.4852 337.4852 31388.349 31388.349 331.11609 331.11609 Loop time of 12.882 on 1 procs for 1000 steps with 2000 atoms Performance: 6.707 ns/day, 3.578 hours/ns, 77.628 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.67 | 12.67 | 12.67 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072736 | 0.072736 | 0.072736 | 0.0 | 0.56 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12702 | 0.12702 | 0.12702 | 0.0 | 0.99 Other | | 0.01179 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278976 ave 278976 max 278976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278976 Ave neighs/atom = 139.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820255159516, Press = 1.96140580135176 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13445.264 -13445.264 -13532.468 -13532.468 337.4852 337.4852 31388.349 31388.349 331.11609 331.11609 35000 -13445.29 -13445.29 -13532.023 -13532.023 335.66724 335.66724 31408.966 31408.966 -1351.1739 -1351.1739 Loop time of 12.9651 on 1 procs for 1000 steps with 2000 atoms Performance: 6.664 ns/day, 3.601 hours/ns, 77.130 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.695 | 12.695 | 12.695 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072694 | 0.072694 | 0.072694 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16568 | 0.16568 | 0.16568 | 0.0 | 1.28 Other | | 0.03181 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278364 ave 278364 max 278364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278364 Ave neighs/atom = 139.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827886810037, Press = 1.04438438690214 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13445.29 -13445.29 -13532.023 -13532.023 335.66724 335.66724 31408.966 31408.966 -1351.1739 -1351.1739 36000 -13447.261 -13447.261 -13531.383 -13531.383 325.56192 325.56192 31406.167 31406.167 -1184.8614 -1184.8614 Loop time of 12.6531 on 1 procs for 1000 steps with 2000 atoms Performance: 6.828 ns/day, 3.515 hours/ns, 79.032 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.422 | 12.422 | 12.422 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072752 | 0.072752 | 0.072752 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 1.00 Other | | 0.03174 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278112 ave 278112 max 278112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278112 Ave neighs/atom = 139.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87580526238, Press = 0.234544499094288 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13447.261 -13447.261 -13531.383 -13531.383 325.56192 325.56192 31406.167 31406.167 -1184.8614 -1184.8614 37000 -13448.698 -13448.698 -13533.606 -13533.606 328.59941 328.59941 31399.647 31399.647 -821.02242 -821.02242 Loop time of 12.0221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.187 ns/day, 3.339 hours/ns, 83.180 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.751 | 11.751 | 11.751 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072647 | 0.072647 | 0.072647 | 0.0 | 0.60 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16673 | 0.16673 | 0.16673 | 0.0 | 1.39 Other | | 0.032 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278394 ave 278394 max 278394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278394 Ave neighs/atom = 139.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85854998752, Press = -0.181343870255349 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13448.698 -13448.698 -13533.606 -13533.606 328.59941 328.59941 31399.647 31399.647 -821.02242 -821.02242 38000 -13447.08 -13447.08 -13534.903 -13534.903 339.88141 339.88141 31392.324 31392.324 -131.04682 -131.04682 Loop time of 12.8172 on 1 procs for 1000 steps with 2000 atoms Performance: 6.741 ns/day, 3.560 hours/ns, 78.020 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.526 | 12.526 | 12.526 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092359 | 0.092359 | 0.092359 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 1.30 Other | | 0.03174 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278152 ave 278152 max 278152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278152 Ave neighs/atom = 139.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860292203299, Press = -0.150235224156429 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13447.08 -13447.08 -13534.903 -13534.903 339.88141 339.88141 31392.324 31392.324 -131.04682 -131.04682 39000 -13443.822 -13443.822 -13532.187 -13532.187 341.98204 341.98204 31393.103 31393.103 -33.822878 -33.822878 Loop time of 13.131 on 1 procs for 1000 steps with 2000 atoms Performance: 6.580 ns/day, 3.647 hours/ns, 76.156 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092581 | 0.092581 | 0.092581 | 0.0 | 0.71 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 1.39 Other | | 0.072 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278104 ave 278104 max 278104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278104 Ave neighs/atom = 139.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869280010972, Press = -0.521148250215361 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13443.822 -13443.822 -13532.187 -13532.187 341.98204 341.98204 31393.103 31393.103 -33.822878 -33.822878 40000 -13446.936 -13446.936 -13535.78 -13535.78 343.83341 343.83341 31372.721 31372.721 1366.6398 1366.6398 Loop time of 12.7664 on 1 procs for 1000 steps with 2000 atoms Performance: 6.768 ns/day, 3.546 hours/ns, 78.330 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092417 | 0.092417 | 0.092417 | 0.0 | 0.72 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 1.44 Other | | 0.01162 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278364 ave 278364 max 278364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278364 Ave neighs/atom = 139.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919243963261, Press = -0.883909953735511 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13446.936 -13446.936 -13535.78 -13535.78 343.83341 343.83341 31372.721 31372.721 1366.6398 1366.6398 41000 -13446.406 -13446.406 -13534.637 -13534.637 341.46434 341.46434 31351.863 31351.863 3105.369 3105.369 Loop time of 12.4739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.926 ns/day, 3.465 hours/ns, 80.168 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.133 | 12.133 | 12.133 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092438 | 0.092438 | 0.092438 | 0.0 | 0.74 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22637 | 0.22637 | 0.22637 | 0.0 | 1.81 Other | | 0.02175 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278230 ave 278230 max 278230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278230 Ave neighs/atom = 139.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969891634574, Press = 0.225455843185194 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13446.406 -13446.406 -13534.637 -13534.637 341.46434 341.46434 31351.863 31351.863 3105.369 3105.369 42000 -13445.898 -13445.898 -13533.158 -13533.158 337.70328 337.70328 31370.252 31370.252 1839.4959 1839.4959 Loop time of 11.6515 on 1 procs for 1000 steps with 2000 atoms Performance: 7.415 ns/day, 3.237 hours/ns, 85.826 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.33 | 11.33 | 11.33 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082802 | 0.082802 | 0.082802 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22708 | 0.22708 | 0.22708 | 0.0 | 1.95 Other | | 0.01197 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278686 ave 278686 max 278686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278686 Ave neighs/atom = 139.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.060662860363, Press = 1.7418791390883 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13445.898 -13445.898 -13533.158 -13533.158 337.70328 337.70328 31370.252 31370.252 1839.4959 1839.4959 43000 -13445.465 -13445.465 -13532.453 -13532.453 336.65354 336.65354 31391.525 31391.525 163.5881 163.5881 Loop time of 11.8386 on 1 procs for 1000 steps with 2000 atoms Performance: 7.298 ns/day, 3.288 hours/ns, 84.470 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.566 | 11.566 | 11.566 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082208 | 0.082208 | 0.082208 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17646 | 0.17646 | 0.17646 | 0.0 | 1.49 Other | | 0.01411 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278436 ave 278436 max 278436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278436 Ave neighs/atom = 139.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.097324719101, Press = 1.02749976780893 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13445.465 -13445.465 -112 -13545.377 -13545.377 295.15388 295.15388 31356.739 31356.739 1441.9328 1441.9328 44000 -13469.989 -13469.989 -13545.332 -13545.332 291.58633 291.58633 31372.8 31372.8 -17.226271 -17.226271 Loop time of 11.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 7.372 ns/day, 3.256 hours/ns, 85.323 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.37 | 11.37 | 11.37 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052297 | 0.052297 | 0.052297 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20652 | 0.20652 | 0.20652 | 0.0 | 1.76 Other | | 0.09174 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277494 ave 277494 max 277494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277494 Ave neighs/atom = 138.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156650749228, Press = -0.713040811670979 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13469.989 -13469.989 -13545.332 -13545.332 291.58633 291.58633 31372.8 31372.8 -17.226271 -17.226271 45000 -13467.171 -13467.171 -13542.32 -13542.32 290.83349 290.83349 31417.794 31417.794 -3426.7252 -3426.7252 Loop time of 11.731 on 1 procs for 1000 steps with 2000 atoms Performance: 7.365 ns/day, 3.259 hours/ns, 85.244 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.52 | 11.52 | 11.52 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072498 | 0.072498 | 0.072498 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10626 | 0.10626 | 0.10626 | 0.0 | 0.91 Other | | 0.03192 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277588 ave 277588 max 277588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277588 Ave neighs/atom = 138.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.10960837174, Press = 0.362426469667301 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13467.171 -13467.171 -13542.32 -13542.32 290.83349 290.83349 31417.794 31417.794 -3426.7252 -3426.7252 46000 -13469.748 -13469.748 -13544.076 -13544.076 287.65617 287.65617 31336.086 31336.086 3065.8625 3065.8625 Loop time of 11.6732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.402 ns/day, 3.243 hours/ns, 85.666 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.332 | 11.332 | 11.332 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0523 | 0.0523 | 0.0523 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27688 | 0.27688 | 0.27688 | 0.0 | 2.37 Other | | 0.01211 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277328 ave 277328 max 277328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277328 Ave neighs/atom = 138.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090917584011, Press = 1.85659856162415 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13469.748 -13469.748 -13544.076 -13544.076 287.65617 287.65617 31336.086 31336.086 3065.8625 3065.8625 47000 -13470.088 -13470.088 -13544.474 -13544.474 287.87916 287.87916 31356.22 31356.22 1424.7114 1424.7114 Loop time of 11.1512 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.098 hours/ns, 89.676 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.946 | 10.946 | 10.946 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031832 | 0.031832 | 0.031832 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 1.44 Other | | 0.01211 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278086 ave 278086 max 278086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278086 Ave neighs/atom = 139.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.086687186251, Press = -0.836081953844194 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13470.088 -13470.088 -13544.474 -13544.474 287.87916 287.87916 31356.22 31356.22 1424.7114 1424.7114 48000 -13466.746 -13466.746 -13543.812 -13543.812 298.25289 298.25289 31411.534 31411.534 -3010.6498 -3010.6498 Loop time of 11.1507 on 1 procs for 1000 steps with 2000 atoms Performance: 7.748 ns/day, 3.097 hours/ns, 89.681 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.925 | 10.925 | 10.925 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032109 | 0.032109 | 0.032109 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18178 | 0.18178 | 0.18178 | 0.0 | 1.63 Other | | 0.01183 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277886 ave 277886 max 277886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277886 Ave neighs/atom = 138.943 Neighbor list builds = 0 Dangerous builds = 0 31375.0598242788 LAMMPS calculation completed 302062 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13456.901 -13456.901 -13537.779 -13537.779 313.00692 313.00692 31413.178 31413.178 -2406.4748 -2406.4748 49000 -13460.198 -13460.198 -13539.341 -13539.341 306.29322 306.29322 31371.1 31371.1 833.74226 833.74226 Loop time of 10.9767 on 1 procs for 1000 steps with 2000 atoms Performance: 7.871 ns/day, 3.049 hours/ns, 91.102 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.706 | 10.706 | 10.706 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062522 | 0.062522 | 0.062522 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19663 | 0.19663 | 0.19663 | 0.0 | 1.79 Other | | 0.01174 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5469 ave 5469 max 5469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277586 ave 277586 max 277586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277586 Ave neighs/atom = 138.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.291326325608, Press = -0.887028656428714 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13460.198 -13460.198 -13539.341 -13539.341 306.29322 306.29322 31371.1 31371.1 833.74226 833.74226 50000 -13454.521 -13454.521 -13536.718 -13536.718 318.11283 318.11283 31398.849 31398.849 -1121.6982 -1121.6982 Loop time of 9.20215 on 1 procs for 1000 steps with 2000 atoms Performance: 9.389 ns/day, 2.556 hours/ns, 108.670 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0305 | 9.0305 | 9.0305 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052379 | 0.052379 | 0.052379 | 0.0 | 0.57 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 1.17 Other | | 0.01183 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277994 ave 277994 max 277994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277994 Ave neighs/atom = 138.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.283155938988, Press = -0.831469164563108 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13454.521 -13454.521 -13536.718 -13536.718 318.11283 318.11283 31398.849 31398.849 -1121.6982 -1121.6982 51000 -13459.393 -13459.393 -13539.02 -13539.02 308.16436 308.16436 31378.72 31378.72 286.63085 286.63085 Loop time of 10.8192 on 1 procs for 1000 steps with 2000 atoms Performance: 7.986 ns/day, 3.005 hours/ns, 92.428 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.608 | 10.608 | 10.608 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05254 | 0.05254 | 0.05254 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12708 | 0.12708 | 0.12708 | 0.0 | 1.17 Other | | 0.03194 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277872 ave 277872 max 277872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277872 Ave neighs/atom = 138.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288174555117, Press = -1.41099988518902 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13459.393 -13459.393 -13539.02 -13539.02 308.16436 308.16436 31378.72 31378.72 286.63085 286.63085 52000 -13450.966 -13450.966 -13533.651 -13533.651 320.00076 320.00076 31348.547 31348.547 3220.935 3220.935 Loop time of 8.37431 on 1 procs for 1000 steps with 2000 atoms Performance: 10.317 ns/day, 2.326 hours/ns, 119.413 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1843 | 8.1843 | 8.1843 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051944 | 0.051944 | 0.051944 | 0.0 | 0.62 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12658 | 0.12658 | 0.12658 | 0.0 | 1.51 Other | | 0.0115 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277912 ave 277912 max 277912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277912 Ave neighs/atom = 138.956 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326148300607, Press = 0.611829980577758 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13450.966 -13450.966 -13533.651 -13533.651 320.00076 320.00076 31348.547 31348.547 3220.935 3220.935 53000 -13459.008 -13459.008 -13537.06 -13537.06 302.07085 302.07085 31437.95 31437.95 -4443.5522 -4443.5522 Loop time of 8.99244 on 1 procs for 1000 steps with 2000 atoms Performance: 9.608 ns/day, 2.498 hours/ns, 111.205 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.763 | 8.763 | 8.763 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051959 | 0.051959 | 0.051959 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16597 | 0.16597 | 0.16597 | 0.0 | 1.85 Other | | 0.0115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 00 0 0 0 FullNghs: 277030 ave 277030 max 277030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277030 Ave neighs/atom = 138.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316920872576, Press = -1.16897629337321 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13480.364 -13480.364 -13548.209 -13548.209 262.56647 262.56647 31398.049 31398.049 -2540.1794 -2540.1794 54000 -13476.518 -13476.518 -13547.048 -13547.048 272.95917 272.95917 31408.803 31408.803 -3182.7463 -3182.7463 Loop time of 8.90029 on 1 procs for 1000 steps with 2000 atoms Performance: 9.708 ns/day, 2.472 hours/ns, 112.356 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6915 | 8.6915 | 8.6915 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071256 | 0.071256 | 0.071256 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12566 | 0.12566 | 0.12566 | 0.0 | 1.41 Other | | 0.01183 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276866 ave 276866 max 276866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276866 Ave neighs/atom = 138.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346383459051, Press = -0.841119325558348 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13476.518 -13476.518 -13547.048 -13547.048 272.95917 272.95917 31408.803 31408.803 -3182.7463 -3182.7463 55000 -13477.202 -13477.202 -13547.888 -13547.888 273.56237 273.56237 31391.606 31391.606 -2061.7934 -2061.7934 Loop time of 8.41459 on 1 procs for 1000 steps with 2000 atoms Performance: 10.268 ns/day, 2.337 hours/ns, 118.841 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2241 | 8.2241 | 8.2241 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051348 | 0.051348 | 0.051348 | 0.0 | 0.61 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12743 | 0.12743 | 0.12743 | 0.0 | 1.51 Other | | 0.01168 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 276880 ave 276880 max 276880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 276880 Ave neighs/atom = 138.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357018931152, Press = -0.62644608495708 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13477.202 -13477.202 -13547.888 -13547.888 273.56237 273.56237 31391.606 31391.606 -2061.7934 -2061.7934 56000 -13477.438 -13477.438 -13547.788 -13547.788 272.26334 272.26334 31373.916 31373.916 -579.60316 -579.60316 Loop time of 9.99587 on 1 procs for 1000 steps with 2000 atoms Performance: 8.644 ns/day, 2.777 hours/ns, 100.041 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6621 | 9.6621 | 9.6621 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1249 | 0.1249 | 0.1249 | 0.0 | 1.25 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.19714 | 0.19714 | 0.19714 | 0.0 | 1.97 Other | | 0.01168 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277172 ave 277172 max 277172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277172 Ave neighs/atom = 138.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.421956372658, Press = -0.780449603730839 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13477.438 -13477.438 -13547.788 -13547.788 272.26334 272.26334 31373.916 31373.916 -579.60316 -579.60316 57000 -13475.783 -13475.783 -13547.006 -13547.006 275.6414 275.6414 31374.965 31374.965 -484.49065 -484.49065 Loop time of 8.65825 on 1 procs for 1000 steps with 2000 atoms Performance: 9.979 ns/day, 2.405 hours/ns, 115.497 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4489 | 8.4489 | 8.4489 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031015 | 0.031015 | 0.031015 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 1.69 Other | | 0.03187 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277298 ave 277298 max 277298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277298 Ave neighs/atom = 138.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411691432173, Press = -0.781372354529894 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13475.783 -13475.783 -13547.006 -13547.006 275.6414 275.6414 31374.965 31374.965 -484.49065 -484.49065 58000 -13478.896 -13478.896 -13549.557 -13549.557 273.4639 273.4639 31359.164 31359.164 624.42666 624.42666 Loop time of 7.3053 on 1 procs for 1000 steps with 2000 atoms Performance: 11.827 ns/day, 2.029 hours/ns, 136.887 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.145 | 7.145 | 7.145 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031158 | 0.031158 | 0.031158 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11741 | 0.11741 | 0.11741 | 0.0 | 1.61 Other | | 0.01169 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277476 ave 277476 max 277476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277476 Ave neighs/atom = 138.738 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383441050358, Press = -0.636870392158315 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13478.896 -13478.896 -13549.557 -13549.557 273.4639 273.4639 31359.164 31359.164 624.42666 624.42666 59000 -13478.721 -13478.721 -13550.53 -13550.53 277.90821 277.90821 31346.203 31346.203 1483.9865 1483.9865 Loop time of 7.64799 on 1 procs for 1000 steps with 2000 atoms Performance: 11.297 ns/day, 2.124 hours/ns, 130.753 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4279 | 7.4279 | 7.4279 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031348 | 0.031348 | 0.031348 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17705 | 0.17705 | 0.17705 | 0.0 | 2.31 Other | | 0.0117 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277382 ave 277382 max 277382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277382 Ave neighs/atom = 138.691 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.366719152866, Press = -0.014510042255966 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.195 | 4.195 | 4.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13478.721 -13478.721 -13550.53 -13550.53 277.90821 277.90821 31346.203 31346.203 1483.9865 1483.9865 60000 -13477.695 -13477.695 -13549.635 -13549.635 278.41272 278.41272 31345.151 31345.151 1581.555 1581.555 Loop time of 8.64915 on 1 procs for 1000 steps with 2000 atoms Performance: 9.989 ns/day, 2.403 hours/ns, 115.618 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4207 | 8.4207 | 8.4207 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071079 | 0.071079 | 0.071079 | 0.0 | 0.82 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10583 | 0.10583 | 0.10583 | 0.0 | 1.22 Other | | 0.05155 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 277280 ave 277280 max 277280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 277280 Ave neighs/atom = 138.64 Neighbor list builds = 0 Dangerous builds = 0 31367.2665600182 LAMMPS calculation completed