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 = 4.08964 4.08964 4.08964 Created orthogonal box = (0 0 0) to (40.8964 40.8964 40.8964) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000344992 secs Initial system volume: 68399.9916688615 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 = 8.46629 ghost atom cutoff = 8.46629 binsize = 4.23315, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.46629 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 -11248.466 -11248.466 -11399.998 -11399.998 293.15 293.15 68399.992 68399.992 2366.3352 2366.3352 1000 -11076.708 -11076.708 -11233.611 -11233.611 303.5397 303.5397 69963.794 69963.794 -602.82563 -602.82563 Loop time of 34.2825 on 1 procs for 1000 steps with 4000 atoms Performance: 2.520 ns/day, 9.523 hours/ns, 29.169 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 | 33.559 | 33.559 | 33.559 | 0.0 | 97.89 Neigh | 0.055209 | 0.055209 | 0.055209 | 0.0 | 0.16 Comm | 0.13213 | 0.13213 | 0.13213 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47524 | 0.47524 | 0.47524 | 0.0 | 1.39 Other | | 0.06097 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 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: 562602 ave 562602 max 562602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562602 Ave neighs/atom = 140.65 Neighbor list builds = 1 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 -11076.708 -11076.708 -11233.611 -11233.611 303.5397 303.5397 69963.794 69963.794 -602.82563 -602.82563 2000 -11097.125 -11097.125 -11245.604 -11245.604 287.2427 287.2427 69824.046 69824.046 -133.76228 -133.76228 Loop time of 34.8843 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.690 hours/ns, 28.666 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 | 34.294 | 34.294 | 34.294 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071414 | 0.071414 | 0.071414 | 0.0 | 0.20 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41762 | 0.41762 | 0.41762 | 0.0 | 1.20 Other | | 0.1009 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 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: 562520 ave 562520 max 562520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562520 Ave neighs/atom = 140.63 Neighbor list builds = 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 -11138.994 -11138.994 -11267.657 -11267.657 248.90726 248.90726 69612.416 69612.416 104.35179 104.35179 3000 -11128.646 -11128.646 -11259.69 -11259.69 253.51364 253.51364 69677.158 69677.158 60.614746 60.614746 Loop time of 34.7389 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.650 hours/ns, 28.786 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.797 | 33.797 | 33.797 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20295 | 0.20295 | 0.20295 | 0.0 | 0.58 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.59803 | 0.59803 | 0.59803 | 0.0 | 1.72 Other | | 0.1413 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 561782 ave 561782 max 561782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561782 Ave neighs/atom = 140.446 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 -11128.646 -11128.646 -11259.69 -11259.69 253.51364 253.51364 69677.158 69677.158 60.614746 60.614746 4000 -11136.886 -11136.886 -11268.407 -11268.407 254.43662 254.43662 69677.979 69677.979 -897.57909 -897.57909 Loop time of 34.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.605 hours/ns, 28.921 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.97 | 33.97 | 33.97 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15093 | 0.15093 | 0.15093 | 0.0 | 0.44 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.4152 | 0.4152 | 0.4152 | 0.0 | 1.20 Other | | 0.04087 | | | 0.12 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: 561720 ave 561720 max 561720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561720 Ave neighs/atom = 140.43 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 -11136.886 -11136.886 -11268.407 -11268.407 254.43662 254.43662 69677.979 69677.979 -897.57909 -897.57909 5000 -11128.553 -11128.553 -11261.68 -11261.68 257.54384 257.54384 69692.12 69692.12 -321.8735 -321.8735 Loop time of 33.9576 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.433 hours/ns, 29.448 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.163 | 33.163 | 33.163 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17286 | 0.17286 | 0.17286 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54012 | 0.54012 | 0.54012 | 0.0 | 1.59 Other | | 0.08132 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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: 561536 ave 561536 max 561536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561536 Ave neighs/atom = 140.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.911690741849, Press = -38.258349328917 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 -11128.553 -11128.553 -11261.68 -11261.68 257.54384 257.54384 69692.12 69692.12 -321.8735 -321.8735 6000 -11136.671 -11136.671 -11266.398 -11266.398 250.967 250.967 69585.079 69585.079 604.81708 604.81708 Loop time of 32.2615 on 1 procs for 1000 steps with 4000 atoms Performance: 2.678 ns/day, 8.962 hours/ns, 30.997 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.465 | 31.465 | 31.465 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.58339 | 0.58339 | 0.58339 | 0.0 | 1.81 Other | | 0.08104 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 561706 ave 561706 max 561706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561706 Ave neighs/atom = 140.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.674508723387, Press = -16.9885162978409 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 -11136.671 -11136.671 -11266.398 -11266.398 250.967 250.967 69585.079 69585.079 604.81708 604.81708 7000 -11129.426 -11129.426 -11263.601 -11263.601 259.5714 259.5714 69596.278 69596.278 913.27614 913.27614 Loop time of 32.9908 on 1 procs for 1000 steps with 4000 atoms Performance: 2.619 ns/day, 9.164 hours/ns, 30.311 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.333 | 32.333 | 32.333 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17233 | 0.17233 | 0.17233 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4447 | 0.4447 | 0.4447 | 0.0 | 1.35 Other | | 0.04113 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 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 FullllNghs: 561700 ave 561700 max 561700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561700 Ave neighs/atom = 140.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.125621330651, Press = -7.47590690033439 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 -11088.738 -11088.738 -11241.179 -11241.179 294.90769 294.90769 69889.441 69889.441 -516.53432 -516.53432 8000 -11090.514 -11090.514 -11241.354 -11241.354 291.81003 291.81003 69939.128 69939.128 -1286.233 -1286.233 Loop time of 31.6989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.726 ns/day, 8.805 hours/ns, 31.547 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 | 31.091 | 31.091 | 31.091 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092495 | 0.092495 | 0.092495 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.49416 | 0.49416 | 0.49416 | 0.0 | 1.56 Other | | 0.02116 | | | 0.07 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: 562038 ave 562038 max 562038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562038 Ave neighs/atom = 140.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.394427290313, Press = -11.2418364090203 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 -11090.514 -11090.514 -11241.354 -11241.354 291.81003 291.81003 69939.128 69939.128 -1286.233 -1286.233 9000 -11087.234 -11087.234 -11239.536 -11239.536 294.63814 294.63814 69936.959 69936.959 -1078.4613 -1078.4613 Loop time of 33.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.561 ns/day, 9.371 hours/ns, 29.643 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 | 33.001 | 33.001 | 33.001 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21334 | 0.21334 | 0.21334 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4987 | 0.4987 | 0.4987 | 0.0 | 1.48 Other | | 0.02206 | | | 0.07 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: 561762 ave 561762 max 561762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561762 Ave neighs/atom = 140.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.945475321708, Press = 7.75906263484895 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 -11087.234 -11087.234 -11239.536 -11239.536 294.63814 294.63814 69936.959 69936.959 -1078.4613 -1078.4613 10000 -11088.423 -11088.423 -11243.593 -11243.593 300.18661 300.18661 69834.874 69834.874 33.607548 33.607548 Loop time of 34.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 2.538 ns/day, 9.455 hours/ns, 29.379 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.362 | 33.362 | 33.362 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15217 | 0.15217 | 0.15217 | 0.0 | 0.45 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.46242 | 0.46242 | 0.46242 | 0.0 | 1.36 Other | | 0.06113 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 561918 ave 561918 max 561918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561918 Ave neighs/atom = 140.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016901029262, Press = -1.29900987107436 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 -11088.423 -11088.423 -11243.593 -11243.593 300.18661 300.18661 69834.874 69834.874 33.607548 33.607548 11000 -11088.978 -11088.978 -11242.187 -11242.187 296.39419 296.39419 69871.401 69871.401 -383.71207 -383.71207 Loop time of 32.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.103 hours/ns, 30.513 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.176 | 32.176 | 32.176 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22211 | 0.22211 | 0.22211 | 0.0 | 0.68 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3527 | 0.3527 | 0.3527 | 0.0 | 1.08 Other | | 0.02116 | | | 0.06 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: 561994 ave 561994 max 561994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561994 Ave neighs/atom = 140.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046604247105, Press = 5.05090039947945 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 -11088.978 -11088.978 -11242.187 -11242.187 296.39419 296.39419 69871.401 69871.401 -383.71207 -383.71207 12000 -11089.517 -11089.517 -11241.096 -11241.096 293.23939 293.23939 69789.418 69789.418 938.03899 938.03899 Loop time of 33.1743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.144 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.613 | 32.613 | 32.613 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093516 | 0.093516 | 0.093516 | 0.0 | 0.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.42598 | 0.42598 | 0.42598 | 0.0 | 1.28 Other | | 0.04188 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 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: 561954 ave 561954 max 561954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561954 Ave neighs/atom = 140.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.022604704614, Press = -1.12987075008002 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 -11089.517 -11089.517 -11241.096 -11241.096 293.23939 293.23939 69789.418 69789.418 938.03899 938.03899 13000 -11088.593 -11088.593 -11243.414 -11243.414 299.51258 299.51258 69785.883 69785.883 722.65801 722.65801 Loop time of 33.4418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.584 ns/day, 9.289 hours/ns, 29.903 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 | 32.747 | 32.747 | 32.747 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15156 | 0.15156 | 0.15156 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48211 | 0.48211 | 0.48211 | 0.0 | 1.44 Other | | 0.06103 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8182 ave 8182 max 8182 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: 562178 ave 562178 max 562178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562178 Ave neighs/atom = 140.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.046544892479, Press = 0.980985844908575 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 -11088.593 -11088.593 -11243.414 -11243.414 299.51258 299.51258 69785.883 69785.883 722.65801 722.65801 14000 -11085.724 -11085.724 -11238.849 -11238.849 296.23041 296.23041 69947.159 69947.159 -1104.5322 -1104.5322 Loop time of 33.3696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.589 ns/day, 9.269 hours/ns, 29.967 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.683 | 32.683 | 32.683 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22256 | 0.22256 | 0.22256 | 0.0 | 0.67 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38303 | 0.38303 | 0.38303 | 0.0 | 1.15 Other | | 0.08147 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 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: 562246 ave 562246 max 562246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562246 Ave neighs/atom = 140.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983945976766, Press = -0.658245535707047 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 -11085.724 -11085.724 -11238.849 -11238.849 296.23041 296.23041 69947.159 69947.159 -1104.5322 -1104.5322 15000 -11090.421 -11090.421 -11242.2 -11242.2 293.62693 293.62693 69847.651 69847.651 -44.805522 -44.805522 Loop time of 31.734 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.815 hours/ns, 31.512 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 | 31.138 | 31.138 | 31.138 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11236 | 0.11236 | 0.11236 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40242 | 0.40242 | 0.40242 | 0.0 | 1.27 Other | | 0.08116 | | | 0.26 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: 561916 ave 561916 max 561916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561916 Ave neighs/atom = 140.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.025344972619, Press = -1.06383731142958 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 -11090.421 -11090.421 -11242.2 -11242.2 293.62693 293.62693 69847.651 69847.651 -44.805522 -44.805522 16000 -11089.394 -11089.394 -11242.585 -11242.585 296.35869 296.35869 69748.569 69748.569 1312.4008 1312.4008 Loop time of 31.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.875 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.837 | 30.837 | 30.837 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091452 | 0.091452 | 0.091452 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42362 | 0.42362 | 0.42362 | 0.0 | 1.35 Other | | 0.02104 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8169 ave 8169 max 8169 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: 562126 ave 562126 max 562126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562126 Ave neighs/atom = 140.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984122161368, Press = 3.09830010789726 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 -11089.394 -11089.394 -11242.585 -11242.585 296.35869 296.35869 69748.569 69748.569 1312.4008 1312.4008 17000 -11089.412 -11089.412 -11241.679 -11241.679 294.56984 294.56984 69822.419 69822.419 405.48114 405.48114 Loop time of 31.0294 on 1 procs for 1000 steps with 4000 atoms Performance: 2.784 ns/day, 8.619 hours/ns, 32.227 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.321 | 30.321 | 30.321 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50204 | 0.50204 | 0.50204 | 0.0 | 1.62 Other | | 0.04568 | | | 0.15 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: 562298 ave 562298 max 562298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562298 Ave neighs/atom = 140.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.971709916778, Press = -0.983792740275853 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 -11089.412 -11089.412 -11241.679 -11241.679 294.56984 294.56984 69822.419 69822.419 405.48114 405.48114 18000 -11086.484 -11086.484 -11242.406 -11242.406 301.64283 301.64283 69796.835 69796.835 674.38562 674.38562 Loop time of 30.6963 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.527 hours/ns, 32.577 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.16 | 30.16 | 30.16 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15177 | 0.15177 | 0.15177 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32343 | 0.32343 | 0.32343 | 0.0 | 1.05 Other | | 0.06095 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 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: 562138 ave 562138 max 562138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562138 Ave neighs/atom = 140.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993887412366, Press = 1.33729788672726 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 -11086.484 -11086.484 -11242.406 -11242.406 301.64283 301.64283 69796.835 69796.835 674.38562 674.38562 19000 -11093.047 -11093.047 -11244.533 -11244.533 293.05967 293.05967 69882.779 69882.779 -828.16621 -828.16621 Loop time of 31.0986 on 1 procs for 1000 steps with 4000 atoms Performance: 2.778 ns/day, 8.639 hours/ns, 32.156 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 | 30.572 | 30.572 | 30.572 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3936 | 0.3936 | 0.3936 | 0.0 | 1.27 Other | | 0.02135 | | | 0.07 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: 562286 ave 562286 max 562286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562286 Ave neighs/atom = 140.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.00452047234, Press = -0.308050269100183 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 -11093.047 -11093.047 -11244.533 -11244.533 293.05967 293.05967 69882.779 69882.779 -828.16621 -828.16621 20000 -11095.836 -11095.836 -11246.292 -11246.292 291.06641 291.06641 69851.768 69851.768 -581.70911 -581.70911 Loop time of 31.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.675 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 | 30.783 | 30.783 | 30.783 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25199 | 0.25199 | 0.25199 | 0.0 | 0.80 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.4539 | 0.4539 | 0.4539 | 0.0 | 1.44 Other | | 0.08206 | | | 0.26 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: 561832 ave 561832 max 561832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561832 Ave neighs/atom = 140.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020887710082, Press = -1.02436956798317 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 -11095.836 -11095.836 -11246.292 -11246.292 291.06641 291.06641 69851.768 69851.768 -581.70911 -581.70911 21000 -11095.999 -11095.999 -11245.48 -11245.48 289.17986 289.17986 69767.116 69767.116 697.94163 697.94163 Loop time of 31.3322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.758 ns/day, 8.703 hours/ns, 31.916 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.818 | 30.818 | 30.818 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3821 | 0.3821 | 0.3821 | 0.0 | 1.22 Other | | 0.02085 | | | 0.07 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: 562050 ave 562050 max 562050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562050 Ave neighs/atom = 140.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.92244148559, Press = 0.200462639575762 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 -11095.999 -11095.999 -11245.48 -11245.48 289.17986 289.17986 69767.116 69767.116 697.94163 697.94163 22000 -11087.401 -11087.401 -11240.461 -11240.461 296.10423 296.10423 69826.058 69826.058 458.87021 458.87021 Loop time of 30.1601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.865 ns/day, 8.378 hours/ns, 33.156 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 | 29.463 | 29.463 | 29.463 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13226 | 0.13226 | 0.13226 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52371 | 0.52371 | 0.52371 | 0.0 | 1.74 Other | | 0.04136 | | | 0.14 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: 562258 ave 562258 max 562258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562258 Ave neighs/atom = 140.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913810650511, Press = -1.78934559828588 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 -11087.401 -11087.401 -11240.461 -11240.461 296.10423 296.10423 69826.058 69826.058 458.87021 458.87021 23000 -11086.094 -11086.094 -11237.716 -11237.716 293.32372 293.32372 69974.303 69974.303 -1340.0104 -1340.0104 Loop time of 29.3518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.944 ns/day, 8.153 hours/ns, 34.070 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.674 | 28.674 | 28.674 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13194 | 0.13194 | 0.13194 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.52505 | 0.52505 | 0.52505 | 0.0 | 1.79 Other | | 0.02121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 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: 562134 ave 562134 max 562134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562134 Ave neighs/atom = 140.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.900814227049, Press = 0.113675945622646 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 -11086.094 -11086.094 -11237.716 -11237.716 293.32372 293.32372 69974.303 69974.303 -1340.0104 -1340.0104 24000 -11090.135 -11090.135 -11241.899 -11241.899 293.59774 293.59774 69807.569 69807.569 639.63038 639.63038 Loop time of 29.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.088 hours/ns, 34.343 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.581 | 28.581 | 28.581 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3426 | 0.3426 | 0.3426 | 0.0 | 1.18 Other | | 0.04205 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 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: 561896 ave 561896 max 561896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561896 Ave neighs/atom = 140.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001301211617, Press = -0.730455391978049 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 -11090.135 -11090.135 -11241.899 -11241.899 293.59774 293.59774 69807.569 69807.569 639.63038 639.63038 25000 -11088.893 -11088.893 -11239.047 -11239.047 290.483 290.483 69889.708 69889.708 -356.23123 -356.23123 Loop time of 29.2746 on 1 procs for 1000 steps with 4000 atoms Performance: 2.951 ns/day, 8.132 hours/ns, 34.159 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.779 | 28.779 | 28.779 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13158 | 0.13158 | 0.13158 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30219 | 0.30219 | 0.30219 | 0.0 | 1.03 Other | | 0.06128 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8170 ave 8170 max 8170 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: 562500 ave 562500 max 562500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562500 Ave neighs/atom = 140.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.019683697882, Press = -1.21477737136264 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 -11088.893 -11088.893 -11239.047 -11239.047 290.483 290.483 69889.708 69889.708 -356.23123 -356.23123 26000 -11088.557 -11088.557 -11240.592 -11240.592 294.12102 294.12102 69897.302 69897.302 -561.9644 -561.9644 Loop time of 29.8146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.541 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.167 | 29.167 | 29.167 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45294 | 0.45294 | 0.45294 | 0.0 | 1.52 Other | | 0.06139 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 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: 562012 ave 562012 max 562012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562012 Ave neighs/atom = 140.503 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028057813657, Press = 1.23289284424692 Setting up Verlet run ... Unit style : metal Current step : 26000 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 26000 -11088.557 -11088.557 -11240.592 -11240.592 294.12102 294.12102 69897.302 69897.302 -561.9644 -561.9644 27000 -11091.857 -11091.857 -11244.875 6.855 252.48861 252.48861 69629.376 69629.376 -35.275988 -35.275988 Loop time of 29.6513 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.236 hours/ns, 33.725 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.135 | 29.135 | 29.135 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.51 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32326 | 0.32326 | 0.32326 | 0.0 | 1.09 Other | | 0.04101 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 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: 561848 ave 561848 max 561848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561848 Ave neighs/atom = 140.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.187511141698, Press = 1.45820055667842 Setting up Verlet run ... Unit style : metal Current step : 27000 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 27000 -11136.341 -11136.341 -11266.855 -11266.855 252.48861 252.48861 69629.376 69629.376 -35.275988 -35.275988 28000 -11132.909 -11132.909 -11263.125 -11263.125 251.91074 251.91074 69645.659 69645.659 158.15832 158.15832 Loop time of 29.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.919 ns/day, 8.223 hours/ns, 33.780 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.037 | 29.037 | 29.037 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13255 | 0.13255 | 0.13255 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39222 | 0.39222 | 0.39222 | 0.0 | 1.32 Other | | 0.04113 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 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: 561690 ave 561690 max 561690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561690 Ave neighs/atom = 140.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180353138233, Press = 1.36819684197459 Setting up Verlet run ... Unit style : metal Current step : 28000 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 28000 -11132.909 -11132.909 -11263.125 -11263.125 251.91074 251.91074 69645.659 69645.659 158.15832 158.15832 29000 -11132.072 -11132.072 -11265.479 -11265.479 258.08356 258.08356 69619.428 69619.428 283.64601 283.64601 Loop time of 28.0637 on 1 procs for 1000 steps with 4000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.633 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.537 | 27.537 | 27.537 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09451 | 0.09451 | 0.09451 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.39 Other | | 0.041 | | | 0.15 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: 561876 ave 561876 max 561876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561876 Ave neighs/atom = 140.469 Neighbor list builds = 0 Dangerous builds = 0 69650.4696838466 LAMMPS calculation completed