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 = 4.06627 4.06627 4.06627 Created orthogonal box = (0 0 0) to (40.6627 40.6627 40.6627) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000443935 secs Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Initial system volume: 67233.9143275842 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 = 6.2 ghost atom cutoff = 12.7 binsize = 3.1, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/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) = 11.35 | 11.35 | 11.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13310.539 -13310.539 -13441.395 -13441.395 253.15 253.15 67233.914 67233.914 -7669.56 -7669.56 1000 -13169.816 -13169.816 -13296.761 -13296.761 245.58359 245.58359 66623.751 66623.751 11.530286 11.530286 Loop time of 550.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.991 hours/ns, 1.816 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 | 550.11 | 550.11 | 550.11 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18469 | 0.18469 | 0.18469 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.4116 | 0.4116 | 0.4116 | 0.0 | 0.07 Other | | 0.06408 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 216000 ave 216000 max 216000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216000 Ave neighs/atom = 54 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) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13169.816 -13169.816 -13296.761 -13296.761 245.58359 245.58359 66623.751 66623.751 11.530286 11.530286 2000 -13181.311 -13181.311 -13308.331 -13308.331 245.72784 245.72784 66595.266 66595.266 379.08338 379.08338 Loop time of 574.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.150 ns/day, 159.669 hours/ns, 1.740 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 574.2 | 574.2 | 574.2 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20626 | 0.20626 | 0.20626 | 0.0 | 0.04 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.29686 | 0.29686 | 0.29686 | 0.0 | 0.05 Other | | 0.1043 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220158 ave 220158 max 220158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220158 Ave neighs/atom = 55.0395 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) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13181.311 -13181.311 -13308.331 -13308.331 245.72784 245.72784 66595.266 66595.266 379.08338 379.08338 3000 -13174.186 -13174.186 -13312.224 -13312.224 267.04446 267.04446 66643.332 66643.332 -62.556276 -62.556276 Loop time of 680.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.946 hours/ns, 1.470 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 679.55 | 679.55 | 679.55 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26106 | 0.26106 | 0.26106 | 0.0 | 0.04 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33552 | 0.33552 | 0.33552 | 0.0 | 0.05 Other | | 0.06436 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219890 ave 219890 max 219890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219890 Ave neighs/atom = 54.9725 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) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13174.186 -13174.186 -13312.224 -13312.224 267.04446 267.04446 66643.332 66643.332 -62.556276 -62.556276 4000 -13178.115 -13178.115 -13310.077 -13310.077 255.29092 255.29092 66694.704 66694.704 -682.76517 -682.76517 Loop time of 684.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.076 hours/ns, 1.461 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 683.49 | 683.49 | 683.49 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24631 | 0.24631 | 0.24631 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.47386 | 0.47386 | 0.47386 | 0.0 | 0.07 Other | | 0.06421 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219146 ave 219146 max 219146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219146 Ave neighs/atom = 54.7865 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) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13178.115 -13178.115 -13310.077 -13310.077 255.29092 255.29092 66694.704 66694.704 -682.76517 -682.76517 5000 -13177.574 -13177.574 -13311.179 -13311.179 258.468 258.468 66601.466 66601.466 444.59428 444.59428 Loop time of 649.971 on 1 procs for 1000 steps with 4000 atoms Performance: 0.133 ns/day, 180.547 hours/ns, 1.539 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 | 649.26 | 649.26 | 649.26 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17777 | 0.17777 | 0.17777 | 0.0 | 0.03 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.40848 | 0.40848 | 0.40848 | 0.0 | 0.06 Other | | 0.1249 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219426 ave 219426 max 219426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219426 Ave neighs/atom = 54.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.375105301807, Press = -269.972573184405 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13177.574 -13177.574 -13311.179 -13311.179 258.468 258.468 66601.466 66601.466 444.59428 444.59428 6000 -13175.321 -13175.321 -13309.36 -13309.36 259.30929 259.30929 66595.747 66595.747 497.26013 497.26013 Loop time of 608.774 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 169.104 hours/ns, 1.643 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 608.18 | 608.18 | 608.18 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22769 | 0.22769 | 0.22769 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32136 | 0.32136 | 0.32136 | 0.0 | 0.05 Other | | 0.04468 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219690 ave 219690 max 219690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219690 Ave neighs/atom = 54.9225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.673350331715, Press = 20.4925798713667 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13175.321 -13175.321 -13309.36 -13309.36 259.30929 259.30929 66595.747 66595.747 497.26013 497.26013 7000 -13179.341 -13179.341 -13307.217 -13307.217 247.38472 247.38472 66707.421 66707.421 -912.91348 -912.91348 Loop time of 555.236 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 154.232 hours/ns, 1.801 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 | 554.55 | 554.55 | 554.55 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20697 | 0.20697 | 0.20697 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45079 | 0.45079 | 0.45079 | 0.0 | 0.08 Other | | 0.0244 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219816 ave 219816 max 219816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219816 Ave neighs/atom = 54.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.886616710241, Press = -6.91763862033208 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13179.341 -13179.341 -13307.217 -13307.217 247.38472 247.38472 66707.421 66707.421 -912.91348 -912.91348 8000 -13176.091 -13176.091 -13306.577 -13306.577 252.43551 252.43551 66583.191 66583.191 541.38905 541.38905 Loop time of 506.97 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.825 hours/ns, 1.973 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 | 506.25 | 506.25 | 506.25 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49135 | 0.49135 | 0.49135 | 0.0 | 0.10 Other | | 0.0845 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219708 ave 219708 max 219708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219708 Ave neighs/atom = 54.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.979214480449, Press = -12.8976661979862 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13176.091 -13176.091 -13306.577 -13306.577 252.43551 252.43551 66583.191 66583.191 541.38905 541.38905 9000 -13178.164 -13178.164 -13310.377 -13310.377 255.77435 255.77435 66574.219 66574.219 691.97427 691.97427 Loop time of 543.574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 150.993 hours/ns, 1.840 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.01 | 543.01 | 543.01 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21637 | 0.21637 | 0.21637 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32098 | 0.32098 | 0.32098 | 0.0 | 0.06 Other | | 0.0243 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220034 ave 220034 max 220034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220034 Ave neighs/atom = 55.0085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.911243530192, Press = 1.65678480549344 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13178.164 -13178.164 -13310.377 -13310.377 255.77435 255.77435 66574.219 66574.219 691.97427 691.97427 10000 -13178.012 -13178.012 -13308.644 -13308.644 252.71698 252.71698 66683.158 66683.158 -542.70879 -542.70879 Loop time of 619.704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 172.140 hours/ns, 1.614 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 | 619 | 619 | 619 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20569 | 0.20569 | 0.20569 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41133 | 0.41133 | 0.41133 | 0.0 | 0.07 Other | | 0.08391 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219816 ave 219816 max 219816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219816 Ave neighs/atom = 54.954 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.099884849736, Press = -1.83642811794272 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13178.012 -13178.012 -13308.644 -13308.644 252.71698 252.71698 66683.158 66683.158 -542.70879 -542.70879 11000 -13179.784 -13179.784 -13308.52 -13308.52 249.04867 249.04867 66609.829 66609.829 261.2246 261.2246 Loop time of 530.991 on 1 procs for 1000 steps with 4000 atoms Performance: 0.163 ns/day, 147.497 hours/ns, 1.883 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.3 | 530.3 | 530.3 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.44843 | 0.44843 | 0.44843 | 0.0 | 0.08 Other | | 0.08382 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219680 ave 219680 max 219680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219680 Ave neighs/atom = 54.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.326331249047, Press = -5.28095360345327 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13179.784 -13179.784 -13308.52 -13308.52 249.04867 249.04867 66609.829 66609.829 261.2246 261.2246 12000 -13178.985 -13178.985 -13309.43 -13309.43 252.35597 252.35597 66587.79 66587.79 554.63584 554.63584 Loop time of 481.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.179 ns/day, 133.788 hours/ns, 2.076 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 481.14 | 481.14 | 481.14 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14683 | 0.14683 | 0.14683 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30301 | 0.30301 | 0.30301 | 0.0 | 0.06 Other | | 0.04454 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219876 ave 219876 max 219876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219876 Ave neighs/atom = 54.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.292115129624, Press = -0.524503379104264 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13178.985 -13178.985 -13309.43 -13309.43 252.35597 252.35597 66587.79 66587.79 554.63584 554.63584 13000 -13175.45 -13175.45 -13307.159 -13307.159 254.80074 254.80074 66684.28 66684.28 -594.26421 -594.26421 Loop time of 399.696 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.027 hours/ns, 2.502 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 399.32 | 399.32 | 399.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22278 | 0.22278 | 0.22278 | 0.0 | 0.06 Other | | 0.02453 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219798 ave 219798 max 219798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219798 Ave neighs/atom = 54.9495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.316990391933, Press = -0.755731719852243 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13175.45 -13175.45 -13307.159 -13307.159 254.80074 254.80074 66684.28 66684.28 -594.26421 -594.26421 14000 -13178.37 -13178.37 -13308.22 -13308.22 251.20318 251.20318 66655.287 66655.287 -262.34524 -262.34524 Loop time of 379.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.311 hours/ns, 2.638 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.73 | 378.73 | 378.73 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22096 | 0.22096 | 0.22096 | 0.0 | 0.06 Other | | 0.02416 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219618 ave 219618 max 219618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219618 Ave neighs/atom = 54.9045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.135706866125, Press99526428833 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13156.829 -13156.829 -13297.688 -13297.688 272.50168 272.50168 66615.084 66615.084 366.59306 366.59306 15000 -13153.979 -13153.979 -13295.554 -13295.554 273.88713 273.88713 66605.524 66605.524 535.1639 535.1639 Loop time of 455.16 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.433 hours/ns, 2.197 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 454.64 | 454.64 | 454.64 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16759 | 0.16759 | 0.16759 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28368 | 0.28368 | 0.28368 | 0.0 | 0.06 Other | | 0.06441 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220398 ave 220398 max 220398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220398 Ave neighs/atom = 55.0995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.49648710242, Press = 8.12016994147255 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13153.979 -13153.979 -13295.554 -13295.554 273.88713 273.88713 66605.524 66605.524 535.1639 535.1639 16000 -13158.047 -13158.047 -13297.767 -13297.767 270.29749 270.29749 66682.51 66682.51 -355.44606 -355.44606 Loop time of 415.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.302 hours/ns, 2.409 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 414.59 | 414.59 | 414.59 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14571 | 0.14571 | 0.14571 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30509 | 0.30509 | 0.30509 | 0.0 | 0.07 Other | | 0.04569 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220270 ave 220270 max 220270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220270 Ave neighs/atom = 55.0675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.479602246125, Press = 6.52304755559184 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13158.047 -13158.047 -13297.767 -13297.767 270.29749 270.29749 66682.51 66682.51 -355.44606 -355.44606 17000 -13154.259 -13154.259 -13298.024 -13298.024 278.12441 278.12441 66699.853 66699.853 -592.70395 -592.70395 Loop time of 461.306 on 1 procs for 1000 steps with 4000 atoms Performance: 0.187 ns/day, 128.141 hours/ns, 2.168 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 460.75 | 460.75 | 460.75 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18902 | 0.18902 | 0.18902 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32542 | 0.32542 | 0.32542 | 0.0 | 0.07 Other | | 0.04467 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220352 ave 220352 max 220352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220352 Ave neighs/atom = 55.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.445208221359, Press = 3.88351796476427 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13154.259 -13154.259 -13298.024 -13298.024 278.12441 278.12441 66699.853 66699.853 -592.70395 -592.70395 18000 -13153.535 -13153.535 -13293.413 -13293.413 270.60327 270.60327 66694.863 66694.863 -535.19901 -535.19901 Loop time of 520.341 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.539 hours/ns, 1.922 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.75 | 519.75 | 519.75 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18925 | 0.18925 | 0.18925 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31424 | 0.31424 | 0.31424 | 0.0 | 0.06 Other | | 0.08487 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220008 ave 220008 max 220008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220008 Ave neighs/atom = 55.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.608567533098, Press = 2.25242518951715 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13153.535 -13153.535 -13293.413 -13293.413 270.60327 270.60327 66694.863 66694.863 -535.19901 -535.19901 19000 -13155.611 -13155.611 -13297.528 -13297.528 274.54917 274.54917 66691.325 66691.325 -478.95888 -478.95888 Loop time of 421.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.157 hours/ns, 2.371 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.33 | 421.33 | 421.33 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.26442 | 0.26442 | 0.26442 | 0.0 | 0.06 Other | | 0.06472 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220678 ave 220678 max 220678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220678 Ave neighs/atom = 55.1695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711721048185, Press = 1.05566386689524 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13155.611 -13155.611 -13297.528 -13297.528 274.54917 274.54917 66691.325 66691.325 -478.95888 -478.95888 20000 -13158.641 -13158.641 -13298.57 -13298.57 270.70279 270.70279 66681.758 66681.758 -374.95956 -374.95956 Loop time of 466.314 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 129.532 hours/ns, 2.144 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 465.82 | 465.82 | 465.82 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14571 | 0.14571 | 0.14571 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30058 | 0.30058 | 0.30058 | 0.0 | 0.06 Other | | 0.04391 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220032 ave 220032 max 220032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220032 Ave neighs/atom = 55.008 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.738495179131, Press = -1.2703719643448 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13158.641 -13158.641 -13298.57 -13298.57 270.70279 270.70279 66681.758 66681.758 -374.95956 -374.95956 21000 -13153.608 -13153.608 -13292.764 -13292.764 269.20711 269.20711 66601.493 66601.493 519.8671 519.8671 Loop time of 453.986 on 1 procs for 1000 steps with 4000 atoms Performance: 0.190 ns/day, 126.107 hours/ns, 2.203 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 453.56 | 453.56 | 453.56 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16479 | 0.16479 | 0.16479 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21886 | 0.21886 | 0.21886 | 0.0 | 0.05 Other | | 0.04378 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220324 ave 220324 max 220324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220324 Ave neighs/atom = 55.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81150726177, Press = -1.06422729238252 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13153.608 -13153.608 -13292.764 -13292.764 269.20711 269.20711 66601.493 66601.493 519.8671 519.8671 22000 -13154.533 -13154.533 -13297.591 -13297.591 276.75444 276.75444 66565.274 66565.274 1013.4876 1013.4876 Loop time of 410.572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.048 hours/ns, 2.436 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.18 | 410.18 | 410.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08505 | 0.08505 | 0.08505 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 0.07 Other | | 0.02383 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220756 ave 220756 max 220756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220756 Ave neighs/atom = 55.189 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.875782304674, Press = 0.822303270205053 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13154.533 -13154.533 -13297.591 -13297.591 276.75444 276.75444 66565.274 66565.274 1013.4876 1013.4876 23000 -13155.788 -13155.788 -13295.603 -13295.603 270.48018 270.48018 66576.056 66576.056 786.71621 786.71621 Loop time of 383.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.600 hours/ns, 2.606 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.29 | 383.29 | 383.29 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.06 Other | | 0.08459 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220528 ave 220528 max 220528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220528 Ave neighs/atom = 55.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.000053206057, Press = 1.76109315633675 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13155.788 -13155.788 -13295.603 -13295.603 270.48018 270.48018 66576.056 66576.056 786.71621 786.71621 24000 -13152.373 -13152.373 -13294.591 -13294.591 275.13005 275.13005 66613.367 66613.367 411.72341 411.72341 Loop time of 406.324 on 1 procs for 1000 steps with 4000 atoms Performance: 0.213 ns/day, 112.868 hours/ns, 2.461 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 405.78 | 405.78 | 405.78 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15615 | 0.15615 | 0.15615 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36494 | 0.36494 | 0.36494 | 0.0 | 0.09 Other | | 0.0242 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220360 ave 220360 max 220360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220360 Ave neighs/atom = 55.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.009347552207, Press = 2.18417957424617 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13152.373 -13152.373 -13294.591 -13294.591 275.13005 275.13005 66613.367 66613.367 411.72341 411.72341 25000 -13156.32 -13156.32 -13300.086 -13300.086 278.12428 278.12428 66639.628 66639.628 192.3056 192.3056 Loop time of 502.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.172 ns/day, 139.615 hours/ns, 1.990 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 | 502.09 | 502.09 | 502.09 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19623 | 0.19623 | 0.19623 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28152 | 0.28152 | 0.28152 | 0.0 | 0.06 Other | | 0.0442 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220562 ave 220562 max 220562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220562 Ave neighs/atom = 55.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.984388511313, Press = 2.47351620890689 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13156.32 -13156.32 -13300.086 -13300.086 278.12428 278.12428 66639.628 66639.628 192.3056 192.3056 26000 -13157.457 -13157.457 -13297.797 -13297.797 271.49826 271.49826 66765.001 66765.001 -1360.238 -1360.238 Loop time of 507.422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.170 ns/day, 140.951 hours/ns, 1.971 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 506.9 | 506.9 | 506.9 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19637 | 0.19637 | 0.19637 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.30176 | 0.30176 | 0.30176 | 0.0 | 0.06 Other | | 0.02406 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220104 ave 220104 max 220104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220104 Ave neighs/atom = 55.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.969602437136, Press = 2.99592312406636 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13157.457 -13157.457 -13297.797 -13297.797 271.49826 271.49826 66765.001 66765.001 -1360.238 -1360.238 27000 -13158.598 -13158.598 -13298.998 -13298.998 271.6128 271.6128 66753.043 66753.043 -1222.1645 -1222.1645 Loop time of 521.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.839 hours/ns, 1.918 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 520.79 | 520.79 | 520.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22887 | 0.22887 | 0.22887 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34803 | 0.34803 | 0.34803 | 0.0 | 0.07 Other | | 0.05381 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219926 ave 219926 max 219926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219926 Ave neighs/atom = 54.9815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892215742455, Press = 1.3908450368248 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13158.598 -13158.598 -13298.998 -13298.998 271.6128 271.6128 66753.043 66753.043 -1222.1645 -1222.1645 28000 -13156.307 -13156.307 -13297.282 -13297.282 272.72531 272.72531 66710.845 66710.845 -742.60304 -742.60304 Loop time of 504.818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.171 ns/day, 140.227 hours/ns, 1.981 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 504.31 | 504.31 | 504.31 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17549 | 0.17549 | 0.17549 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.30476 | 0.30476 | 0.30476 | 0.0 | 0.06 Other | | 0.02365 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 219910 ave 219910 max 219910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219910 Ave neighs/atom = 54.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919974986125, Press = 0.777387685879544 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13156.307 -13156.307 -13297.282 -13297.282 272.72531 272.72531 66710.845 66710.845 -742.60304 -742.60304 29000 -13158.033 -13158.033 -13296.805 -13296.805 268.46464 268.46464 66693.648 66693.648 -525.9068 -525.9068 Loop time of 584.122 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 162.256 hours/ns, 1.712 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 | 583.41 | 583.41 | 583.41 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13338 | 0.13338 | 0.13338 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.452 | 0.452 | 0.452 | 0.0 | 0.08 Other | | 0.1242 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220054 ave 220054 max 220054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220054 Ave neighs/atom = 55.0135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896121255057, Press = 0.663192313874344 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13158.033 -13158.033 -13296.805 -13296.805 268.46464 268.46464 66693.648 66693.648 -525.9068 -525.9068 30000 -13155.465 -13155.465 -13296.873 -13296.873 273.56393 273.56393 66669.617 66669.617 -257.02251 -257.02251 Loop time of 495.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.174 ns/day, 137.549 hours/ns, 2.019 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 494.65 | 494.65 | 494.65 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21643 | 0.21643 | 0.21643 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26136 | 0.26136 | 0.26136 | 0.0 | 0.05 Other | | 0.04403 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220268 ave 220268 max 220268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220268 Ave neighs/atom = 55.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.905436535826, Press = 0.313575570563084 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13155.465 -13155.465 -13296.873 -13296.873 273.56393 273.56393 66669.617 66669.617 -257.02251 -257.02251 31000 -13154.745 -13154.745 -13296.937 -13296.937 275.08059 275.08059 66591.709 66591.709 701.47476 701.47476 Loop time of 420.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 116.940 hours/ns, 2.375 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 | 420.52 | 420.52 | 420.52 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15463 | 0.15463 | 0.15463 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26129 | 0.26129 | 0.26129 | 0.0 | 0.06 Other | | 0.04419 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220276 ave 220276 max 220276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of n0 0 0 Total # of neighbors = 221210 Ave neighs/atom = 55.3025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.777936212978, Press = -1.35922977656331 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13130.358 -13130.358 -13285.043 -13285.043 299.24886 299.24886 66666.757 66666.757 -35.393718 -35.393718 32000 -13136.946 -13136.946 -13285.444 -13285.444 287.28088 287.28088 66689.825 66689.825 -440.73754 -440.73754 Loop time of 428.853 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.126 hours/ns, 2.332 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 428.12 | 428.12 | 428.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26732 | 0.26732 | 0.26732 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40544 | 0.40544 | 0.40544 | 0.0 | 0.09 Other | | 0.06436 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220858 ave 220858 max 220858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220858 Ave neighs/atom = 55.2145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822213024098, Press = -1.04247840563224 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13136.946 -13136.946 -13285.444 -13285.444 287.28088 287.28088 66689.825 66689.825 -440.73754 -440.73754 33000 -13132.241 -13132.241 -13284.599 -13284.599 294.74785 294.74785 66737.435 66737.435 -918.80247 -918.80247 Loop time of 543.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.089 hours/ns, 1.839 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.2 | 543.2 | 543.2 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26171 | 0.26171 | 0.26171 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35743 | 0.35743 | 0.35743 | 0.0 | 0.07 Other | | 0.1048 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220832 ave 220832 max 220832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220832 Ave neighs/atom = 55.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82970032273, Press = -0.929302132698281 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13132.241 -13132.241 -13284.599 -13284.599 294.74785 294.74785 66737.435 66737.435 -918.80247 -918.80247 34000 -13131.626 -13131.626 -13285.682 -13285.682 298.0314 298.0314 66754.113 66754.113 -995.49321 -995.49321 Loop time of 519.493 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.303 hours/ns, 1.925 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.93 | 518.93 | 518.93 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14866 | 0.14866 | 0.14866 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35627 | 0.35627 | 0.35627 | 0.0 | 0.07 Other | | 0.05481 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220582 ave 220582 max 220582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220582 Ave neighs/atom = 55.1455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790377228129, Press = -0.25629059768014 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13131.626 -13131.626 -13285.682 -13285.682 298.0314 298.0314 66754.113 66754.113 -995.49321 -995.49321 35000 -13135.134 -13135.134 -13286.552 -13286.552 292.92839 292.92839 66763.922 66763.922 -1155.8986 -1155.8986 Loop time of 478.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.015 hours/ns, 2.088 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.38 | 478.38 | 478.38 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10786 | 0.10786 | 0.10786 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32494 | 0.32494 | 0.32494 | 0.0 | 0.07 Other | | 0.0444 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220692 ave 220692 max 220692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220692 Ave neighs/atom = 55.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791617785307, Press = 0.650073915898196 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13135.134 -13135.134 -13286.552 -13286.552 292.92839 292.92839 66763.922 66763.922 -1155.8986 -1155.8986 36000 -13134.939 -13134.939 -13287.268 -13287.268 294.6914 294.6914 66726.265 66726.265 -835.67517 -835.67517 Loop time of 318.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.271 ns/day, 88.414 hours/ns, 3.142 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 318 | 318 | 318 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08751 | 0.08751 | 0.08751 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18281 | 0.18281 | 0.18281 | 0.0 | 0.06 Other | | 0.02446 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220596 ave 220596 max 220596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220596 Ave neighs/atom = 55.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860320874322, Press = 1.01714986837268 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13134.939 -13134.939 -13287.268 -13287.268 294.6914 294.6914 66726.265 66726.265 -835.67517 -835.67517 37000 -13129.637 -13129.637 -13284.556 -13284.556 299.70248 299.70248 66656.88 66656.88 85.323833 85.323833 Loop time of 384.431 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.786 hours/ns, 2.601 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.01 | 384.01 | 384.01 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.04 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.24223 | 0.24223 | 0.24223 | 0.0 | 0.06 Other | | 0.04435 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220516 ave 220516 max 220516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220516 Ave neighs/atom = 55.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90029951692, Press = 0.197266550140271 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13129.637 -13129.637 -13284.556 -13284.556 299.70248 299.70248 66656.88 66656.88 85.323833 85.323833 38000 -13135.408 -13135.408 -13286.166 -13286.166 291.65235 291.65235 66636.714 66636.714 350.35155 350.35155 Loop time of 403.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 111.962 hours/ns, 2.481 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 402.54 | 402.54 | 402.54 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3333 | 0.3333 | 0.3333 | 0.0 | 0.08 Other | | 0.02442 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220796 ave 220796 max 220796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220796 Ave neighs/atom = 55.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921405493435, Press = 0.164243143655679 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13135.408 -13135.408 -13286.166 -13286.166 291.65235 291.65235 66636.714 66636.714 350.35155 350.35155 39000 -13133.474 -13133.474 -13286.248 -13286.248 295.55116 295.55116 66630.457 66630.457 367.98267 367.98267 Loop time of 687.792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 191.053 hours/ns, 1.454 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.14 | 687.14 | 687.14 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25022 | 0.25022 | 0.25022 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37741 | 0.37741 | 0.37741 | 0.0 | 0.05 Other | | 0.02561 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221000 ave 221000 max 221000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221000 Ave neighs/atom = 55.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914808317427, Press = -0.109044688194564 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13133.474 -13133.474 -13286.248 -13286.248 295.55116 295.55116 66630.457 66630.457 367.98267 367.98267 40000 -13137.436 -13137.436 -13286.529 -13286.529 288.43007 288.43007 66583.133 66583.133 849.2486 849.2486 Loop time of 628.124 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.479 hours/ns, 1.592 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 | 627.45 | 627.45 | 627.45 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29958 | 0.29958 | 0.29958 | 0.0 | 0.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32633 | 0.32633 | 0.32633 | 0.0 | 0.05 Other | | 0.04494 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220768 ave 220768 max 220768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220768 Ave neighs/atom = 55.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902499733693, Press = -0.311112429345706 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13137.436 -13137.436 -13286.529 -13286.529 288.43007 288.43007 66583.133 66583.133 849.2486 849.2486 41000 -13131.065 -13131.065 -13284.477 -13284.477 296.78736 296.78736 66575.491 66575.491 1035.5331 1035.5331 Loop time of 565.129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.153 ns/day, 156.980 hours/ns, 1.770 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 | 564.43 | 564.43 | 564.43 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22055 | 0.22055 | 0.22055 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41204 | 0.41204 | 0.41204 | 0.0 | 0.07 Other | | 0.06545 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220946 ave 220946 max 220946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220946 Ave neighs/atom = 55.2365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927388637221, Press = -0.741969237238725 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13131.065 -13131.065 -13284.477 -13284.477 296.78736 296.78736 66575.491 66575.491 1035.5331 1035.5331 42000 -13134.966 -13134.966 -13283.886 -13283.886 288.09607 288.09607 66619.7 66619.7 358.70801 358.70801 Loop time of 516.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.167 ns/day, 143.507 hours/ns, 1.936 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516 | 516 | 516 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40826 | 0.40826 | 0.40826 | 0.0 | 0.08 Other | | 0.04526 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221240 ave 221240 max 221240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221240 Ave neighs/atom = 55.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928152176252, Press = -1.11767081882857 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13134.966 -13134.966 -13283.886 -13283.886 288.09607 288.09607 66619.7 66619.7 358.70801 358.70801 43000 -13133.286 -13133.286 -13286.848 -13286.848 297.07747 297.07747 66667.402 66667.402 -15.701118 -15.701118 Loop time of 479.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.182 hours/ns, 2.086 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 | 478.76 | 478.76 | 478.76 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22895 | 0.22895 | 0.22895 | 0.0 | 0.05 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44654 | 0.44654 | 0.44654 | 0.0 | 0.09 Other | | 0.02497 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221164 ave 221164 max 221164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221164 Ave neighs/atom = 55.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.982925819908, Press = -1.25357320968913 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13133.286 -13133.286 -13286.848 -13286.848 297.07747 297.07747 66667.402 66667.402 -15.701118 -15.701118 44000 -13132.454 -13132.454 -13285.529 -13285.529 296.13321 296.13321 66696.584 66696.584 -395.7321 -395.7321 Loop time of 412.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.521 hours/ns, 2.426 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 | 411.63 | 411.63 | 411.63 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28382 | 0.28382 | 0.28382 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33642 | 0.33642 | 0.33642 | 0.0 | 0.08 Other | | 0.02463 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220788 ave 220788 max 220788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220788 Ave neighs/atom = 55.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.995445553169, Press = -0.591006760558268 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13132.454 -13132.454 -13285.529 -13285.529 296.13321 296.13321 66696.584 66696.584 -395.7321 -395.7321 45000 -13137.994 -13137.994 -13287.575 -13287.575 289.374 289.374 66682.915 66682.915 -320.27231 -320.27231 Loop time of 389.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.136 hours/ns, 2.569 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.82 | 388.82 | 388.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.27688 | 0.27688 | 0.27688 | 0.0 | 0.07 Other | | 0.0244 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220760 ave 220760 max 220760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220760 Ave neighs/atom = 55.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989723263299, Press = -0.262168787398617 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13137.994 -13137.994 -13287.575 -13287.575 289.374 289.374 66682.915 66682.915 -320.27231 -320.27231 46000 -13132.687 -13132.687 -13283.471 -13283.471 291.70073 291.70073 66679.599 66679.599 -227.60189 -227.60189 Loop time of 568.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.152 ns/day, 157.816 hours/ns, 1.760 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 | 567.61 | 567.61 | 567.61 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27607 | 0.27607 | 0.27607 | 0.0 | 0.05 Other | | 0.06461 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220658 ave 220658 max 220658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220658 Ave neighs/atom = 55.1645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961486640348, Press = -0.206062228682518 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13132.687 -13132.687 -13283.471 -13283.471 291.70073 291.70073 66679.599 66679.599 -227.60189 -227.60189 47000 -13140.364 -13140.364 -13290.784 -13290.784 290.99831 290.99831 66654.181 66654.181 79.211998 79.211998 Loop time of 443.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.195 ns/day, 123.067 hours/ns, 2.257 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 442.39 | 442.39 | 442.39 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16601 | 0.16601 | 0.16601 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42248 | 0.42248 | 0.42248 | 0.0 | 0.10 Other | | 0.0644 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220948 ave 220948 max 220948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220948 Ave neighs/atom = 55.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941053993446, Press = 0.348927218682561 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13140.364 -13140.364 -13290.784 -13290.784 290.99831 290.99831 66654.181 66654.181 79.211998 79.211998 48000 -13131.618 -13131.618 -13284.707 -13284.707 296.16091 296.16091 66593.238 66593.238 856.11536 856.11536 Loop time of 479.192 on 1 procs for 1000 steps with 4000 atoms Performance: 0.180 ns/day, 133.109 hours/ns, 2.087 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 478.66 | 478.66 | 478.66 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18418 | 0.18418 | 0.18418 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32021 | 0.32021 | 0.32021 | 0.0 | 0.07 Other | | 0.02396 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220698 ave 220698 max 220698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220698 Ave neighs/atom = 55.1745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.924414399338, Press = 0.675024316572579 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13131.618 -13131.618 -13284.707 -13284.707 296.16091 296.16091 66593.238 66593.238 856.11536 856.11536 49000 -13137.871 -13137.871 -13289.128 -13289.128 292.61775 292.61775 66565.897 66565.897 1071.9008 1071.9008 Loop time of 580.251 on 1 procs for 1000 steps with 4000 atoms Performance: 0.149 ns/day, 161.181 hours/ns, 1.723 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 | 579.52 | 579.52 | 579.52 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2244 | 0.2244 | 0.2244 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39724 | 0.39724 | 0.39724 | 0.0 | 0.07 Other | | 0.1136 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221236 ave 221236 max 221236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221236 Ave neighs/atom = 55.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.889058278635, Press = -0.000465493377908307 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13137.871 -13137.871 -13289.128 -13289.128 292.61775 292.61775 66565.897 66565.897 1071.9008 1071.9008 50000 -13134.535 -13134.535 -13284.292 -13284.292 289.71414 289.71414 66594.188 66594.188 750.54574 750.54574 Loop time of 582.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.798 hours/ns, 1.717 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 581.78 | 581.78 | 581.78 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17415 | 0.17415 | 0.17415 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45805 | 0.45805 | 0.45805 | 0.0 | 0.08 Other | | 0.06016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221062 ave 221062 max 221062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221062 Ave neighs/atom = 55.2655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.884446149145, Press = -0.517884492629662 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13134.535 -13134.535 -13284.292 -13284.292 289.71414 289.71414 66594.188 66594.188 750.54574 750.54574 51000 -13134.23 -13134.23 -13287.204 -13287.204 295.93805 295.93805 66649.422 66649.422 210.29522 210.29522 Loop time of 549.328 on 1 procs for 1000 steps with 4000 atoms Performance: 0.157 ns/day, 152.591 hours/ns, 1.820 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 | 548.69 | 548.69 | 548.69 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1741 | 0.1741 | 0.1741 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4171 | 0.4171 | 0.4171 | 0.0 | 0.08 Other | | 0.04356 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221104 ave 221104 max 221104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221104 Ave neighs/atom = 55.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849048899111, Press = -0.422323127075975 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13134.23 -13134.23 -13287.204 -13287.204 295.93805 295.93805 66649.422 66649.422 210.29522 210.29522 52000 -13132.028 -13132.028 -13284.654 -13284.654 295.26621 295.26621 66683.81 66683.81 -231.08679 -231.08679 Loop time of 492.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.681 hours/ns, 2.032 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 491.5 | 491.5 | 491.5 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3668 | 0.3668 | 0.3668 | 0.0 | 0.07 Other | | 0.02345 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220760 ave 220760 max 220760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220760 Ave neighs/atom = 55.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.859279821945, Press = -0.314241147631428 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13132.028 -13132.028 -13284.654 -13284.654 295.26621 295.26621 66683.81 66683.81 -231.08679 -231.08679 53000 -13134.845 -13134.845 -13286.148 -13286.148 292.70617 292.70617 66666.128 66666.128 -81.133745 -81.133745 Loop time of 489.628 on 1 procs for 1000 steps with 4000 atoms Performance: 0.176 ns/day, 136.008 hours/ns, 2.042 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 | 489.09 | 489.09 | 489.09 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36702 | 0.36702 | 0.36702 | 0.0 | 0.07 Other | | 0.04352 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221006 ave 221006 max 221006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221006 Ave neighs/atom = 55.2515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.857361006362, Press = -0.262402734221018 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13134.845 -13134.845 -13286.148 -13286.148 292.70617 292.70617 66666.128 66666.128 -81.133745 -81.133745 54000 -13131.877 -13131.877 -13282.014 -13282.014 290.44934 290.44934 66666.304 66666.304 -28.745152 -28.745152 Loop time of 468.242 on 1 procs for 1000 steps with 4000 atoms Performance: 0.185 ns/day, 130.067 hours/ns, 2.136 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 467.7 | 467.7 | 467.7 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29646 | 0.29646 | 0.29646 | 0.0 | 0.06 Other | | 0.0636 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220916 ave 220916 max 220916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220916 Ave neighs/atom = 55.229 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882675485093, Press = -0.252756683585123 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13131.877 -13131.877 -13282.014 -13282.014 290.44934 290.44934 66666.304 66666.304 -28.745152 -28.745152 55000 -13136.437 -13136.437 -13288.265 -13288.265 293.72041 293.72041 66657.142 66657.142 36.335707 36.335707 Loop time of 433.048 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.291 hours/ns, 2.309 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.54 | 432.54 | 432.54 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1639 | 0.1639 | 0.1639 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30557 | 0.30557 | 0.30557 | 0.0 | 0.07 Other | | 0.04347 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221166 ave 221166 max 221166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221166 Ave neighs/atom = 55.2915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.909200488846, Press = -0.198838441227117 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13136.437 -13136.437 -13288.265 -13288.265 293.72041 293.72041 66657.142 66657.142 36.335707 36.335707 56000 -13133.313 -13133.313 -13284.561 -13284.561 292.59907 292.59907 66619.471 66619.471 480.69319 480.69319 Loop time of 384.839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.900 hours/ns, 2.598 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.41 | 384.41 | 384.41 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14313 | 0.14313 | 0.14313 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23776 | 0.23776 | 0.23776 | 0.0 | 0.06 Other | | 0.04347 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220890 ave 220890 max 220890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220890 Ave neighs/atom = 55.2225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949931759981, Press = -0.14961638784738 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13133.313 -13133.313 -13284.561 -13284.561 292.59907 292.59907 66619.471 66619.471 480.69319 480.69319 57000 -13133.834 -13133.834 -13285.49 -13285.49 293.39015 293.39015 66567.371 66567.371 1088.9454 1088.9454 Loop time of 373.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.828 hours/ns, 2.675 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.39 | 373.39 | 373.39 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 0.06 Other | | 0.02377 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220834 ave 220834 max 220834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220834 Ave neighs/atom = 55.2085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969721571844, Press = -0.440927707119036 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13133.834 -13133.834 -13285.49 -13285.49 293.39015 293.39015 66567.371 66567.371 1088.9454 1088.9454 58000 -13135.872 -13135.872 -13286.91 -13286.91 292.193 292.193 66580.346 66580.346 892.25594 892.25594 Loop time of 345.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.250 ns/day, 95.964 hours/ns, 2.895 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.07 | 345.07 | 345.07 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15767 | 0.15767 | 0.15767 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20192 | 0.20192 | 0.20192 | 0.0 | 0.06 Other | | 0.0441 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 221094 ave 221094 max 221094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 221094 Ave neighs/atom = 55.2735 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981094728195, Press = -0.799449531821598 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13135.872 -13135.872 -13286.91 -13286.91 292.193 292.193 66580.346 66580.346 892.25594 892.25594 59000 -13133.808 -13133.808 -13286.805 -13286.805 295.98298 295.98298 66652.551 66652.551 89.912173 89.912173 Loop time of 383.151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.431 hours/ns, 2.610 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.77 | 382.77 | 382.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20689 | 0.20689 | 0.20689 | 0.0 | 0.05 Other | | 0.04538 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220672 ave 220672 max 220672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220672 Ave neighs/atom = 55.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969055859273, Press = -0.758584808109819 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13133.808 -13133.808 -13286.805 -13286.805 295.98298 295.98298 66652.551 66652.551 89.912173 89.912173 60000 -13131.899 -13131.899 -13284.778 -13284.778 295.75432 295.75432 66687.37 66687.37 -315.01801 -315.01801 Loop time of 413.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.209 ns/day, 114.796 hours/ns, 2.420 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 412.79 | 412.79 | 412.79 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28506 | 0.28506 | 0.28506 | 0.0 | 0.07 Other | | 0.04549 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220614 ave 220614 max 220614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220614 Ave neighs/atom = 55.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.006301469987, Press = -0.562344398966599 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13131.899 -13131.899 -13284.778 -13284.778 295.75432 295.75432 66687.37 66687.37 -315.01801 -315.01801 61000 -13134.06 -13134.06 -13284.159 -13284.159 290.37678 290.37678 66707.03 66707.03 -584.19229 -584.19229 Loop time of 424.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.203 ns/day, 117.997 hours/ns, 2.354 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 | 424.19 | 424.19 | 424.19 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2279 | 0.2279 | 0.2279 | 0.0 | 0.05 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32569 | 0.32569 | 0.32569 | 0.0 | 0.08 Other | | 0.04528 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220762 ave 220762 max 220762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220762 Ave neighs/atom = 55.1905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.017884984349, Press = -0.408672497260917 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13134.06 -13134.06 -13284.159 -13284.159 290.37678 290.37678 66707.03 66707.03 -584.19229 -584.19229 62000 -13130.081 -13130.081 -13285.346 -13285.346 300.37069 300.37069 66703.949 66703.949 -420.44237 -420.44237 Loop time of 326.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.790 hours/ns, 3.060 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 326.53 | 326.53 | 326.53 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10587 | 0.10587 | 0.10587 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.06 Other | | 0.02478 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220680 ave 220680 max 220680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220680 Ave neighs/atom = 55.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.051407544565, Press = -0.204824677012774 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.74 | 11.74 | 11.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13130.081 -13130.081 -13285.346 -13285.346 300.37069 300.37069 66703.949 66703.949 -420.44237 -420.44237 63000 -13136.106 -13136.106 -13286.104 -13286.104 290.18088 290.18088 66672.73 66672.73 -151.70116 -151.70116 Loop time of 407.732 on 1 procs for 1000 steps with 4000 atoms Performance: 0.212 ns/day, 113.259 hours/ns, 2.453 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 407.26 | 407.26 | 407.26 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.186 | 0.186 | 0.186 | 0.0 | 0.05 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.06 Other | | 0.04456 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 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: 220564 ave 220564 max 220564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220564 Ave neighs/atom = 55.141 Neighbor list builds = 0 Dangerous builds = 0 66662.2587567118 LAMMPS calculation completed