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 = 4.08005 4.08005 4.08005 Created orthogonal box = (0 0 0) to (40.8005 40.8005 40.8005) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000344038 secs Initial system volume: 67920.0234880943 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 = 8.45113 ghost atom cutoff = 8.45113 binsize = 4.22557, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.45113 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15568.488 -15568.488 -15720.021 -15720.021 293.15 293.15 67920.023 67920.023 2395.1026 2395.1026 1000 -15396.268 -15396.268 -15550.171 -15550.171 297.73688 297.73688 69103.346 69103.346 -2133.4804 -2133.4804 Loop time of 23.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 3.652 ns/day, 6.571 hours/ns, 42.271 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.131 | 23.131 | 23.131 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092912 | 0.092912 | 0.092912 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37179 | 0.37179 | 0.37179 | 0.0 | 1.57 Other | | 0.06151 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15396.268 -15396.268 -15550.171 -15550.171 297.73688 297.73688 69103.346 69103.346 -2133.4804 -2133.4804 2000 -15419.09 -15419.09 -15567.185 -15567.185 286.49995 286.49995 68881.82 68881.82 726.94252 726.94252 Loop time of 23.4898 on 1 procs for 1000 steps with 4000 atoms Performance: 3.678 ns/day, 6.525 hours/ns, 42.572 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.155 | 23.155 | 23.155 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073129 | 0.073129 | 0.073129 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24038 | 0.24038 | 0.24038 | 0.0 | 1.02 Other | | 0.02106 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8164 ave 8164 max 8164 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: 564496 ave 564496 max 564496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564496 Ave neighs/atom = 141.124 Neighbor list builds = 0 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15419.09 -15419.09 -15567.185 -15567.185 286.49995 286.49995 68881.82 68881.82 726.94252 726.94252 3000 -15407.374 -15407.374 -15562.743 -15562.743 300.57034 300.57034 68917.407 68917.407 518.28786 518.28786 Loop time of 23.0298 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.397 hours/ns, 43.422 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.564 | 22.564 | 22.564 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.58 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.31132 | 0.31132 | 0.31132 | 0.0 | 1.35 Other | | 0.02107 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 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: 564786 ave 564786 max 564786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564786 Ave neighs/atom = 141.196 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15407.374 -15407.374 -15562.743 -15562.743 300.57034 300.57034 68917.407 68917.407 518.28786 518.28786 4000 -15416.861 -15416.861 -15563.867 -15563.867 284.39331 284.39331 68948.506 68948.506 -451.84708 -451.84708 Loop time of 24.0468 on 1 procs for 1000 steps with 4000 atoms Performance: 3.593 ns/day, 6.680 hours/ns, 41.586 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.455 | 23.455 | 23.455 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1559 | 0.1559 | 0.1559 | 0.0 | 0.65 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39426 | 0.39426 | 0.39426 | 0.0 | 1.64 Other | | 0.04159 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 564402 ave 564402 max 564402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564402 Ave neighs/atom = 141.101 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) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15416.861 -15416.861 -15563.867 -15563.867 284.39331 284.39331 68948.506 68948.506 -451.84708 -451.84708 5000 -15412.675 -15412.675 -15563.686 -15563.686 292.14074 292.14074 68942.372 68942.372 -199.5244 -199.5244 Loop time of 20.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.795 hours/ns, 47.938 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.466 | 20.466 | 20.466 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1334 | 0.1334 | 0.1334 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 1.05 Other | | 0.04108 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 564162 ave 564162 max 564162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564162 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 287.091126511759, Press = -167.141094070608 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15412.675 -15412.675 -15563.686 -15563.686 292.14074 292.14074 68942.372 68942.372 -199.5244 -199.5244 6000 -15414.514 -15414.514 -15567.18 -15567.18 295.34358 295.34358 68888.187 68888.187 615.15366 615.15366 Loop time of 21.2525 on 1 procs for 1000 steps with 4000 atoms Performance: 4.065 ns/day, 5.903 hours/ns, 47.053 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.852 | 20.852 | 20.852 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093372 | 0.093372 | 0.093372 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28603 | 0.28603 | 0.28603 | 0.0 | 1.35 Other | | 0.0214 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8151 ave 8151 max 8151 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: 564456 ave 564456 max 564456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564456 Ave neighs/atom = 141.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.335807494839, Press = -21.7076883647489 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15414.514 -15414.514 -15567.18 -15567.18 295.34358 295.34358 68888.187 68888.187 615.15366 615.15366 7000 -15408.339 -15408.339 -15561.833 -15561.833 296.94395 296.94395 68912.025 68912.025 732.40657 732.40657 Loop time of 20.5531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.654 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.083 | 20.083 | 20.083 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14333 | 0.14333 | 0.14333 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28566 | 0.28566 | 0.28566 | 0.0 | 1.39 Other | | 0.04147 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 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: 564258 ave 564258 max 564258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564258 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044305131052, Press = 18.1789316869002 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15408.339 -15408.339 -15561.833 -15561.833 296.94395 296.94395 68912.025 68912.025 732.40657 732.40657 8000 -15414.137 -15414.137 -15564.714 -15564.714 291.30307 291.30307 68978.546 68978.546 -1280.3513 -1280.3513 Loop time of 18.611 on 1 procs for 1000 steps with 4000 atoms Performance: 4.642 ns/day, 5.170 hours/ns, 53.732 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.19 | 18.19 | 18.19 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11607 | 0.11607 | 0.11607 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28404 | 0.28404 | 0.28404 | 0.0 | 1.53 Other | | 0.02126 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 564488 ave 564488 max 564488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564488 Ave neighs/atom = 141.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.133696091883, Press = -1.19726893927953 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15414.137 -15414.137 -15564.714 -15564.714 291.30307 291.30307 68978.546 68978.546 -1280.3513 -1280.3513 9000 -15411.194 -15411.194 -15560.988 -15560.988 289.78595 289.78595 68935.893 68935.893 254.17713 254.17713 Loop time of 21.3233 on 1 procs for 1000 steps with 4000 atoms Performance: 4.052 ns/day, 5.923 hours/ns, 46.897 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.876 | 20.876 | 20.876 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.64 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28851 | 0.28851 | 0.28851 | 0.0 | 1.35 Other | | 0.02129 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8167 ave 8167 max 8167 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: 564258 ave 564258 max 564258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564258 Ave neighs/atom = 141.065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45032623694, Press = -8.56833209186201 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15411.194 -15411.194 -15560.988 -15560.988 289.78595 289.78595 68935.893 68935.893 254.17713 254.17713 10000 -15412.979 -15412.979 -15564.751 -15564.751 293.61143 293.61143 68954.277 68954.277 -661.13459 -661.13459 Loop time of 18.2317 on 1 procs for 1000 steps with 4000 atoms Performance: 4.739 ns/day, 5.064 hours/ns, 54.849 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.836 | 17.836 | 17.836 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07296 | 0.07296 | 0.07296 | 0.0 | 0.40 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28178 | 0.28178 | 0.28178 | 0.0 | 1.55 Other | | 0.04077 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 564528 ave 564528 max 564528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564528 Ave neighs/atom = 141.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440588861153, Press = 0.488136654819735 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15412.979 -15412.979 -15564.751 -15564.751 293.61143 293.61143 68954.277 68954.277 -661.13459 -661.13459 11000 -15411.413 -15411.413 -15562.256 -15562.256 291.81733 291.81733 68974.425 68974.425 -830.78727 -830.78727 Loop time of 20.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 4.209 ns/day, 5.702 hours/ns, 48.712 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.121 | 20.121 | 20.121 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093182 | 0.093182 | 0.093182 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26394 | 0.26394 | 0.26394 | 0.0 | 1.29 Other | | 0.05114 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 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: 564188 ave 564188 max 564188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564188 Ave neighs/atom = 141.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.481326866925, Press = -1.92512253230333 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15411.413 -15411.413 -15562.256 -15562.256 291.81733 291.81733 68974.425 68974.425 -830.78727 -830.78727 12000 -15418.042 -15418.042 -15566.663 -15566.663 287.51789 287.51789 68884.829 68884.829 689.63898 689.63898 Loop time of 27.2536 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.570 hours/ns, 36.692 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.699 | 26.699 | 26.699 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17792 | 0.17792 | 0.17792 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.352 | 0.352 | 0.352 | 0.0 | 1.29 Other | | 0.02077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 563816 ave 563816 max 563816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563816 Ave neighs/atom = 140.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439365104522, Press = -1.610657282173 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15434.103 -15434.103 -15573.918 -15573.918 270.48033 270.48033 68805.439 68805.439 1384.3523 1384.3523 13000 -15434.406 -15434.406 -15575.965 -15575.965 273.85465 273.85465 68932.097 68932.097 -1767.6106 -1767.6106 Loop time of 27.2513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.570 hours/ns, 36.696 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 | 26.581 | 26.581 | 26.581 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11262 | 0.11262 | 0.11262 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48351 | 0.48351 | 0.48351 | 0.0 | 1.77 Other | | 0.07409 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 564464 ave 564464 max 564464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564464 Ave neighs/atom = 141.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36608065826, Press = -4.62745453475432 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15434.406 -15434.406 -15575.965 -15575.965 273.85465 273.85465 68932.097 68932.097 -1767.6106 -1767.6106 14000 -15433.471 -15433.471 -15573.499 -15573.499 270.89335 270.89335 68869.025 68869.025 -7.8126684 -7.8126684 Loop time of 25.457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.282 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.815 | 24.815 | 24.815 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18813 | 0.18813 | 0.18813 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37312 | 0.37312 | 0.37312 | 0.0 | 1.47 Other | | 0.08089 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 563604 ave 563604 max 563604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563604 Ave neighs/atom = 140.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36187776859, Press = 3.02504277909774 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15433.471 -15433.471 -15573.499 -15573.499 270.89335 270.89335 68869.025 68869.025 -7.8126684 -7.8126684 15000 -15430.972 -15430.972 -15573.069 -15573.069 274.89673 274.89673 68862.419 68862.419 217.33353 217.33353 Loop time of 25.6647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.129 hours/ns, 38.964 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.189 | 25.189 | 25.189 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092525 | 0.092525 | 0.092525 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34189 | 0.34189 | 0.34189 | 0.0 | 1.33 Other | | 0.04074 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8178 ave 8178 max 8178 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: 564162 ave 564162 max 564162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564162 Ave neighs/atom = 141.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404021746467, Press = -1.80180869786813 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15430.972 -15430.972 -15573.069 -15573.069 274.89673 274.89673 68862.419 68862.419 217.33353 217.33353 16000 -15433.179 -15433.179 -15571.72 -15571.72 268.01587 268.01587 68921.104 68921.104 -1003.9202 -1003.9202 Loop time of 24.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.499 ns/day, 6.860 hours/ns, 40.494 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.137 | 24.137 | 24.137 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052403 | 0.052403 | 0.052403 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43476 | 0.43476 | 0.43476 | 0.0 | 1.76 Other | | 0.07088 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 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: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.348526090149, Press = -2.16962993582999 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15433.179 -15433.179 -15571.72 -15571.72 268.01587 268.01587 68921.104 68921.104 -1003.9202 -1003.9202 17000 -15435.487 -15435.487 -15575.949 -15575.949 271.73294 271.73294 68819.854 68819.854 825.97794 825.97794 Loop time of 24.9469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.463 ns/day, 6.930 hours/ns, 40.085 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.458 | 24.458 | 24.458 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082632 | 0.082632 | 0.082632 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36388 | 0.36388 | 0.36388 | 0.0 | 1.46 Other | | 0.04282 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8176 ave 8176 max 8176 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: 563906 ave 563906 max 563906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563906 Ave neighs/atom = 140.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393664533646, Press = 0.0421866015544247 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15435.487 -15435.487 -15575.949 -15575.949 271.73294 271.73294 68819.854 68819.854 825.97794 825.97794 18000 -15431.838 -15431.838 -15574.109 -15574.109 275.23425 275.23425 68885.431 68885.431 -419.54528 -419.54528 Loop time of 24.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.321 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.619 | 23.619 | 23.619 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39928 | 0.39928 | 0.39928 | 0.0 | 1.65 Other | | 0.07085 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 564094 ave 564094 max 564094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564094 Ave neighs/atom = 141.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386706319251, Press = -1.28872510951195 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15431.838 -15431.838 -15574.109 -15574.109 275.23425 275.23425 68885.431 68885.431 -419.54528 -419.54528 19000 -15433.418 -15433.418 -15576.513 -15576.513 276.82843 276.82843 68814.945 68814.945 925.66266 925.66266 Loop time of 24.1085 on 1 procs for 1000 steps with 4000 atoms Performance: 3.584 ns/day, 6.697 hours/ns, 41.479 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.627 | 23.627 | 23.627 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081873 | 0.081873 | 0.081873 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35815 | 0.35815 | 0.35815 | 0.0 | 1.49 Other | | 0.04117 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 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: 563956 ave 563956 max 563956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563956 Ave neighs/atom = 140.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.370399158802, Press = -0.71581719533841 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15433.418 -15433.418 -15576.513 -15576.513 276.82843 276.82843 68814.945 68814.945 925.66266 925.66266 20000 -15430.958 -15430.958 -15574.469 -15574.469 277.63306 277.63306 68885.127 68885.127 -464.09125 -464.09125 Loop time of 22.9787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.760 ns/day, 6.383 hours/ns, 43.519 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.555 | 22.555 | 22.555 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099495 | 0.099495 | 0.099495 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30322 | 0.30322 | 0.30322 | 0.0 | 1.32 Other | | 0.02063 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 564182 ave 564182 max 564182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564182 Ave neighs/atom = 141.046 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.339197745453, Press = -1.5570127029727 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15430.958 -15430.958 -15574.469 -15574.469 277.63306 277.63306 68885.127 68885.127 -464.09125 -464.09125 21000 -15431.821 -15431.821 -15571.529 -15571.529 270.275 270.275 68853.15 68853.15 614.58418 614.58418 Loop time of 21.48 on 1 procs for 1000 steps with 4000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.555 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.036 | 21.036 | 21.036 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13198 | 0.13198 | 0.13198 | 0.0 | 0.61 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25101 | 0.25101 | 0.25101 | 0.0 | 1.17 Other | | 0.06073 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 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: 563756 ave 563756 max 563756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563756 Ave neighs/atom = 140.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438571273042, Press = -0.374732265679825 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15431.821 -15431.821 -15571.529 -15571.529 270.275 270.275 68853.15 68853.15 614.58418 614.58418 22000 -15434.869 -15434.869 -15575.677 -15575.677 272.40378 272.40378 68940.707 68940.707 -1955.4054 -1955.4054 Loop time of 20.6105 on 1 procs for 1000 steps with 4000 atoms Performance: 4.192 ns/day, 5.725 hours/ns, 48.519 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.295 | 20.295 | 20.295 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092177 | 0.092177 | 0.092177 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2027 | 0.2027 | 0.2027 | 0.0 | 0.98 Other | | 0.0207 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8174 ave 8174 max 8174 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: 564096 ave 564096 max 564096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564096 Ave neighs/atom = 141.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440501134547, Press = -2.14088526811182 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15434.869 -15434.869 -15575.677 -15575.677 272.40378 272.40378 68940.707 68940.707 -1955.4054 -1955.4054 23000 -15428.544 -15428.544 -15570.086 -15570.086 273.82318 273.82318 68946.645 68946.645 -1347.0234 -1347.0234 Loop time of 21.9336 on 1 procs for 1000 steps with 4000 atoms Performance: 3.939 ns/day, 6.093 hours/ns, 45.592 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.521 | 21.521 | 21.521 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071741 | 0.071741 | 0.071741 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30029 | 0.30029 | 0.30029 | 0.0 | 1.37 Other | | 0.04074 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 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: 563600 ave 563600 max 563600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563600 Ave neighs/atom = 140.9 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425451991395, Press = 0.841406617309203 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15428.544 -15428.544 -15570.086 -15570.086 273.82318 273.82318 68946.645 68946.645 -1347.0234 -1347.0234 24000 -15433.081 -15433.081 -15575.985 -15575.985 276.45883 276.45883 68806.654 68806.654 1178.3821 1178.3821 Loop time of 21.6245 on 1 procs for 1000 steps with 4000 atoms Performance: 3.995 ns/day, 6.007 hours/ns, 46.244 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.256 | 21.256 | 21.256 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071481 | 0.071481 | 0.071481 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2561 | 0.2561 | 0.2561 | 0.0 | 1.18 Other | | 0.04069 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8177 ave 8177 max 8177 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: 563990 ave 563990 max 563990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563990 Ave neighs/atom = 140.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.460051751846, Press = -0.875256766493342 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15433.081 -15433.081 -15575.985 -15575.985 276.45883 276.45883 68806.654 68806.654 1178.3821 1178.3821 25000 -15435.543 -15435.543 -15577.227 -15577.227 274.09677 274.09677 68884.222 68884.222 -799.69682 -799.69682 Loop time of 19.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 4.544 ns/day, 5.281 hours/ns, 52.597 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 | 18.58 | 18.58 | 18.58 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091656 | 0.091656 | 0.091656 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30031 | 0.30031 | 0.30031 | 0.0 | 1.58 Other | | 0.04071 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 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: 564316 ave 564316 max 564316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564316 Ave neighs/atom = 141.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376578631687, Press = -1.76860926215165 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15435.543 -15435.543 -15577.227 -15577.227 274.09677 274.09677 68884.222 68884.222 -799.69682 -799.69682 26000 -15431.26 -15431.26 -15572.502 -15572.502 273.24167 273.24167 68875.871 68875.871 -5.653019 -5.653019 Loop time of 19.0838 on 1 procs for 1000 steps with 4000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.401 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.672 | 18.672 | 18.672 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071597 | 0.071597 | 0.071597 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31958 | 0.31958 | 0.31958 | 0.0 | 1.67 Other | | 0.02054 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 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: 563848 ave 563848 max 563848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563848 Ave neighs/atom = 140.962 Neighbor list builds = 0 Dangerous builds = 0 68863.8494421913 LAMMPS calculation completed