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 = 4.05153 4.05153 4.05153 Created orthogonal box = (0 0 0) to (40.5153 40.5153 40.5153) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00049901 secs Initial system volume: 66505.2583784393 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13276.5 -13276.5 -13448.709 -13448.709 333.15 333.15 66505.258 66505.258 2765.8302 2765.8302 1000 -13081.443 -13081.443 -13259.832 -13259.832 345.10677 345.10677 68014.483 68014.483 942.10309 942.10309 Loop time of 24.621 on 1 procs for 1000 steps with 4000 atoms Performance: 3.509 ns/day, 6.839 hours/ns, 40.616 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 | 24.104 | 24.104 | 24.104 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080239 | 0.080239 | 0.080239 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.39566 | 0.39566 | 0.39566 | 0.0 | 1.61 Other | | 0.04068 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13081.443 -13081.443 -13259.832 -13259.832 345.10677 345.10677 68014.483 68014.483 942.10309 942.10309 2000 -13100.263 -13100.263 -13273.154 -13273.154 334.46955 334.46955 67989.723 67989.723 -191.81747 -191.81747 Loop time of 26.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.399 hours/ns, 37.540 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.102 | 26.102 | 26.102 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060158 | 0.060158 | 0.060158 | 0.0 | 0.23 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.37583 | 0.37583 | 0.37583 | 0.0 | 1.41 Other | | 0.1002 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 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: 536274 ave 536274 max 536274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536274 Ave neighs/atom = 134.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13100.263 -13100.263 -13273.154 -13273.154 334.46955 334.46955 67989.723 67989.723 -191.81747 -191.81747 3000 -13090.598 -13090.598 -13267.263 -13267.263 341.77025 341.77025 68089.224 68089.224 -838.20293 -838.20293 Loop time of 26.87 on 1 procs for 1000 steps with 4000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.216 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.252 | 26.252 | 26.252 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.45 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43666 | 0.43666 | 0.43666 | 0.0 | 1.63 Other | | 0.06055 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 536372 ave 536372 max 536372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536372 Ave neighs/atom = 134.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13090.598 -13090.598 -13267.263 -13267.263 341.77025 341.77025 68089.224 68089.224 -838.20293 -838.20293 4000 -13096.559 -13096.559 -13266.737 -13266.737 329.22085 329.22085 68064.619 68064.619 -548.95894 -548.95894 Loop time of 25.6479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.369 ns/day, 7.124 hours/ns, 38.989 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.072 | 25.072 | 25.072 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.39 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 0.45581 | 0.45581 | 0.45581 | 0.0 | 1.78 Other | | 0.02031 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 536166 ave 536166 max 536166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536166 Ave neighs/atom = 134.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13096.559 -13096.559 -13266.737 -13266.737 329.22085 329.22085 68064.619 68064.619 -548.95894 -548.95894 5000 -13092.213 -13092.213 -13264.892 -13264.892 334.05957 334.05957 68094.943 68094.943 -694.36305 -694.36305 Loop time of 26.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.302 ns/day, 7.268 hours/ns, 38.220 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.657 | 25.657 | 25.657 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36709 | 0.36709 | 0.36709 | 0.0 | 1.40 Other | | 0.02013 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 536346 ave 536346 max 536346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536346 Ave neighs/atom = 134.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 335.230945723229, Press = 22.724447133759 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13092.213 -13092.213 -13264.892 -13264.892 334.05957 334.05957 68094.943 68094.943 -694.36305 -694.36305 6000 -13095.195 -13095.195 -13267.29 -13267.29 332.9299 332.9299 68055.019 68055.019 -469.94972 -469.94972 Loop time of 25.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 3.417 ns/day, 7.023 hours/ns, 39.550 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 | 24.694 | 24.694 | 24.694 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41962 | 0.41962 | 0.41962 | 0.0 | 1.66 Other | | 0.02012 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5866 ave 5866 max 5866 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: 536134 ave 536134 max 536134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536134 Ave neighs/atom = 134.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739336567122, Press = 27.5157309757155 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13095.195 -13095.195 -13267.29 -13267.29 332.9299 332.9299 68055.019 68055.019 -469.94972 -469.94972 7000 -13093.628 -13093.628 -13265.846 -13265.846 333.16797 333.16797 67980.7 67980.7 675.56304 675.56304 Loop time of 25.6793 on 1 procs for 1000 steps with 4000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.942 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 | 25.237 | 25.237 | 25.237 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13035 | 0.13035 | 0.13035 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29207 | 0.29207 | 0.29207 | 0.0 | 1.14 Other | | 0.02019 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536294 ave 536294 max 536294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536294 Ave neighs/atom = 134.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.274160250078, Press = 21.3192323028913 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13093.628 -13093.628 -13265.846 -13265.846 333.16797 333.16797 67980.7 67980.7 675.56304 675.56304 8000 -13092.392 -13092.392 -13265.369 -13265.369 334.63571 334.63571 67922.27 67922.27 1457.1478 1457.1478 Loop time of 24.7635 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.879 hours/ns, 40.382 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.231 | 24.231 | 24.231 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.49 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39228 | 0.39228 | 0.39228 | 0.0 | 1.58 Other | | 0.02022 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 536306 ave 536306 max 536306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536306 Ave neighs/atom = 134.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986096903357, Press = 10.6010469895519 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13092.392 -13092.392 -13265.369 -13265.369 334.63571 334.63571 67922.27 67922.27 1457.1478 1457.1478 9000 -13095.124 -13095.124 -13267.704 -13267.704 333.8667 333.8667 67958.3 67958.3 741.25218 741.25218 Loop time of 25.2547 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.015 hours/ns, 39.597 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.659 | 24.659 | 24.659 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067995 | 0.067995 | 0.067995 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.46744 | 0.46744 | 0.46744 | 0.0 | 1.85 Other | | 0.06058 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742204292192, Press = 0.646436256434228 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13095.124 -13095.124 -13267.704 -13267.704 333.8667 333.8667 67958.3 67958.3 741.25218 741.25218 10000 -13090.106 -13090.106 -13263.429 -13263.429 335.30554 335.30554 68035.839 68035.839 238.42939 238.42939 Loop time of 25.2812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.023 hours/ns, 39.555 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 | 24.644 | 24.644 | 24.644 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076035 | 0.076035 | 0.076035 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.54074 | 0.54074 | 0.54074 | 0.0 | 2.14 Other | | 0.02018 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536354 ave 536354 max 536354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536354 Ave neighs/atom = 134.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.597217781962, Press = -1.09052576915489 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13090.106 -13090.106 -13263.429 -13263.429 335.30554 335.30554 68035.839 68035.839 238.42939 238.42939 11000 -13096.72 -13096.72 -13267.35 -13267.35 330.09568 330.09568 68028.591 68028.591 -139.41481 -139.41481 Loop time of 25.4914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.389 ns/day, 7.081 hours/ns, 39.229 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 | 25.018 | 25.018 | 25.018 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040468 | 0.040468 | 0.040468 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35203 | 0.35203 | 0.35203 | 0.0 | 1.38 Other | | 0.0806 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 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: 536230 ave 536230 max 536230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536230 Ave neighs/atom = 134.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.050266409436, Press = -0.960751723200862 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13096.72 -13096.72 -13267.35 -13267.35 330.09568 330.09568 68028.591 68028.591 -139.41481 -139.41481 12000 -13092.581 -13092.581 -13265.62 -13265.62 334.75702 334.75702 68049.645 68049.645 -150.87471 -150.87471 Loop time of 24.1545 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.400 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.761 | 23.761 | 23.761 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061396 | 0.061396 | 0.061396 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29132 | 0.29132 | 0.29132 | 0.0 | 1.21 Other | | 0.04028 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 536202 ave 536202 max 536202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536202 Ave neighs/atom = 134.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.146417194024, Press = -0.209040923451769 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13092.581 -13092.581 -13265.62 -13265.62 334.75702 334.75702 68049.645 68049.645 -150.87471 -150.87471 13000 -13096.793 -13096.793 -13267.782 -13267.782 330.79102 330.79102 68050.354 68050.354 -476.88541 -476.88541 Loop time of 25.9709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.214 hours/ns, 38.505 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.428 | 25.428 | 25.428 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39231 | 0.39231 | 0.39231 | 0.0 | 1.51 Other | | 0.04032 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 536288 ave 536288 max 536288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536288 Ave neighs/atom = 134.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.140632058326, Press = -0.307178062644871 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13096.793 -13096.793 -13267.782 -13267.782 330.79102 330.79102 68050.354 68050.354 -476.88541 -476.88541 14000 -13093.156 -13093.156 -13262.659 -13262.659 327.91562 327.91562 68104.608 68104.608 -680.71367 -680.71367 Loop time of 27.7709 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.714 hours/ns, 36.009 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.076 | 27.076 | 27.076 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20128 | 0.20128 | 0.20128 | 0.0 | 0.72 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47281 | 0.47281 | 0.47281 | 0.0 | 1.70 Other | | 0.02045 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536310 ave 536310 max 536310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536310 Ave neighs/atom = 134.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929599317197, Press = -1.30857311157295 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metalotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13143.391 -13143.391 -13291.885 -13291.885 287.2723 287.2723 67864.894 67864.894 -894.02243 -894.02243 15000 -13137.418 -13137.418 -13288.944 -13288.944 293.13571 293.13571 67854.613 67854.613 -386.87019 -386.87019 Loop time of 29.2579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.953 ns/day, 8.127 hours/ns, 34.179 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.624 | 28.624 | 28.624 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49242 | 0.49242 | 0.49242 | 0.0 | 1.68 Other | | 0.04052 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536454 ave 536454 max 536454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536454 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829056730685, Press = -4.07682695116043 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13137.418 -13137.418 -13288.944 -13288.944 293.13571 293.13571 67854.613 67854.613 -386.87019 -386.87019 16000 -13139.002 -13139.002 -13289.147 -13289.147 290.46564 290.46564 67733.262 67733.262 1169.9572 1169.9572 Loop time of 28.432 on 1 procs for 1000 steps with 4000 atoms Performance: 3.039 ns/day, 7.898 hours/ns, 35.172 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.959 | 27.959 | 27.959 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060307 | 0.060307 | 0.060307 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39245 | 0.39245 | 0.39245 | 0.0 | 1.38 Other | | 0.02042 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 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: 536490 ave 536490 max 536490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536490 Ave neighs/atom = 134.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772341905345, Press = 1.68679997564298 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13139.002 -13139.002 -13289.147 -13289.147 290.46564 290.46564 67733.262 67733.262 1169.9572 1169.9572 17000 -13136.041 -13136.041 -13288.192 -13288.192 294.34669 294.34669 67848.652 67848.652 -202.80367 -202.80367 Loop time of 28.1659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.068 ns/day, 7.824 hours/ns, 35.504 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.541 | 27.541 | 25.316 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080486 | 0.080486 | 0.080486 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36212 | 0.36212 | 0.36212 | 0.0 | 1.40 Other | | 0.02067 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 536130 ave 536130 max 536130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536130 Ave neighs/atom = 134.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.090100038302, Press = 3.58718510476698 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13090.408 -13090.408 -13262.612 -13262.612 333.14122 333.14122 68112.519 68112.519 -725.31756 -725.31756 18000 -13093.195 -13093.195 -13266.646 -13266.646 335.55376 335.55376 68031.278 68031.278 -57.615392 -57.615392 Loop time of 28.3993 on 1 procs for 1000 steps with 4000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.212 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.848 | 27.848 | 27.848 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080188 | 0.080188 | 0.080188 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45051 | 0.45051 | 0.45051 | 0.0 | 1.59 Other | | 0.02039 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 536192 ave 536192 max 536192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536192 Ave neighs/atom = 134.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.149725273297, Press = 1.74471156058224 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13093.195 -13093.195 -13266.646 -13266.646 335.55376 335.55376 68031.278 68031.278 -57.615392 -57.615392 19000 -13094.195 -13094.195 -13266.26 -13266.26 332.86958 332.86958 68024.186 68024.186 -5.6667677 -5.6667677 Loop time of 27.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 3.137 ns/day, 7.650 hours/ns, 36.313 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.005 | 27.005 | 27.005 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080014 | 0.080014 | 0.080014 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4028 | 0.4028 | 0.4028 | 0.0 | 1.46 Other | | 0.05048 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 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: 536330 ave 536330 max 536330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536330 Ave neighs/atom = 134.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118835421285, Press = 1.76493909026788 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13094.195 -13094.195 -13266.26 -13266.26 332.86958 332.86958 68024.186 68024.186 -5.6667677 -5.6667677 20000 -13087.38 -13087.38 -13263.418 -13263.418 340.55725 340.55725 68053.024 68053.024 -6.5949691 -6.5949691 Loop time of 27.3747 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.604 hours/ns, 36.530 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 | 26.839 | 26.839 | 26.839 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39471 | 0.39471 | 0.39471 | 0.0 | 1.44 Other | | 0.02077 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 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: 536284 ave 536284 max 536284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536284 Ave neighs/atom = 134.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.179655522644, Press = 0.323440700742192 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13087.38 -13087.38 -13263.418 -13263.418 340.55725 340.55725 68053.024 68053.024 -6.5949691 -6.5949691 21000 -13095.238 -13095.238 -13269.506 -13269.506 337.13408 337.13408 68010.688 68010.688 -87.215014 -87.215014 Loop time of 28.4198 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.187 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.797 | 27.797 | 27.797 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1207 | 0.1207 | 0.1207 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42114 | 0.42114 | 0.42114 | 0.0 | 1.48 Other | | 0.08089 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536328 ave 536328 max 536328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536328 Ave neighs/atom = 134.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.303438272965, Press = 0.447837702853726 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13095.238 -13095.238 -13269.506 -13269.506 337.13408 337.13408 68010.688 68010.688 -87.215014 -87.215014 22000 -13086.214 -13086.214 -13263.038 -13263.038 342.07925 342.07925 67978.251 67978.251 1086.263 1086.263 Loop time of 28.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 36.045 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.196 | 27.196 | 27.196 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040784 | 0.040784 | 0.040784 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46582 | 0.46582 | 0.46582 | 0.0 | 1.68 Other | | 0.0402 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 536384 ave 536384 max 536384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536384 Ave neighs/atom = 134.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.259820596134, Press = 0.114859452518523 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13117.063 -13117.063 -13280.022 -13280.022 315.255 315.255 67924.657 67924.657 -226.65673 -226.65673 23000 -13117.351 -13117.351 -13279.889 -13279.889 314.44074 314.44074 67926.134 67926.134 -221.37298 -221.37298 Loop time of 28.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.057 ns/day, 7.852 hours/ns, 35.378 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.661 | 27.661 | 27.661 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42399 | 0.42399 | 0.42399 | 0.0 | 1.50 Other | | 0.04009 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 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: 536536 ave 536536 max 536536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536536 Ave neighs/atom = 134.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.356092519504, Press = -0.47707792366857 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13117.351 -13117.351 -13279.889 -13279.889 314.44074 314.44074 67926.134 67926.134 -221.37298 -221.37298 24000 -13118.265 -13118.265 -13280.868 -13280.868 314.56656 314.56656 67925.274 67925.274 -330.74603 -330.74603 Loop time of 26.554 on 1 procs for 1000 steps with 4000 atoms Performance: 3.254 ns/day, 7.376 hours/ns, 37.659 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.871 | 25.871 | 25.871 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080193 | 0.080193 | 0.080193 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58285 | 0.58285 | 0.58285 | 0.0 | 2.19 Other | | 0.0201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 536446 ave 536446 max 536446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536446 Ave neighs/atom = 134.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.458675041216, Press = -0.954966606306284 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13118.265 -13118.265 -13280.868 -13280.868 314.56656 314.56656 67925.274 67925.274 -330.74603 -330.74603 25000 -13112.897 -13112.897 -13275.487 -13275.487 314.54149 314.54149 67930.104 67930.104 153.7956 153.7956 Loop time of 24.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 3.565 ns/day, 6.731 hours/ns, 41.266 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 | 23.84 | 23.84 | 23.84 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12027 | 0.12027 | 0.12027 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23312 | 0.23312 | 0.23312 | 0.0 | 0.96 Other | | 0.04008 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 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: 536488 ave 536488 max 536488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536488 Ave neighs/atom = 134.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.535963224927, Press = -1.24382299537771 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13112.897 -13112.897 -13275.487 -13275.487 314.54149 314.54149 67930.104 67930.104 153.7956 153.7956 26000 -13117.107 -13117.107 -13279.69 -13279.69 314.52743 314.52743 67881.694 67881.694 373.86077 373.86077 Loop time of 24.0568 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.682 hours/ns, 41.568 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 | 23.595 | 23.595 | 23.595 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040232 | 0.040232 | 0.040232 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3413 | 0.3413 | 0.3413 | 0.0 | 1.42 Other | | 0.0803 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 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: 536424 ave 536424 max 536424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536424 Ave neighs/atom = 134.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.577471694801, Press = -0.63324474408974 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13117.107 -13117.107 -13279.69 -13279.69 314.52743 314.52743 67881.694 67881.694 -128.63377 -128.63377 27000 -13090.232 -13090.232 -13265.245 -13265.245 338.57473 338.57473 68032.477 68032.477 91.868193 91.868193 Loop time of 25.3772 on 1 procs for 1000 steps with 4000 atoms Performance: 3.405 ns/day, 7.049 hours/ns, 39.405 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.843 | 24.843 | 24.843 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069955 | 0.069955 | 0.069955 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40353 | 0.40353 | 0.40353 | 0.0 | 1.59 Other | | 0.06024 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 536226 ave 536226 max 536226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536226 Ave neighs/atom = 134.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.2422364132, Press = -0.97139231875187 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13090.232 -13090.232 -13265.245 -13265.245 338.57473 338.57473 68032.477 68032.477 91.868193 91.868193 28000 -13095.191 -13095.191 -13266.283 -13266.283 330.99007 330.99007 68040.005 68040.005 -197.77218 -197.77218 Loop time of 24.2118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.725 hours/ns, 41.302 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 | 23.773 | 23.773 | 23.773 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080163 | 0.080163 | 0.080163 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29825 | 0.29825 | 0.29825 | 0.0 | 1.23 Other | | 0.06053 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 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: 536298 ave 536298 max 536298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536298 Ave neighs/atom = 134.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.288893911346, Press = -0.675584858031914 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13095.191 -13095.191 -13266.283 -13266.283 330.99007 330.99007 68040.005 68040.005 -197.77218 -197.77218 29000 -13090.434 -13090.434 -13263.84 -13263.84 335.46485 335.46485 68104.725 68104.725 -724.9638 -724.9638 Loop time of 25.5642 on 1 procs for 1000 steps with 4000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.117 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.177 | 25.177 | 25.177 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061237 | 0.061237 | 0.061237 | 0.0 | 0.24 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.29218 | 0.29218 | 0.29218 | 0.0 | 1.14 Other | | 0.03339 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847 ave 5847 max 5847 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: 536316 ave 536316 max 536316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536316 Ave neighs/atom = 134.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369385653271, Press = -0.886740793369563 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13090.434 -13090.434 -13263.84 -13263.84 335.46485 335.46485 68104.725 68104.725 -724.9638 -724.9638 30000 -13092.114 -13092.114 -13263.428 -13263.428 331.4183 331.4183 68113.852 68113.852 -877.60075 -877.60075 Loop time of 25.2023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.428 ns/day, 7.001 hours/ns, 39.679 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.661 | 24.661 | 24.661 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36085 | 0.36085 | 0.36085 | 0.0 | 1.43 Other | | 0.06022 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 536218 ave 536218 max 536218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536218 Ave neighs/atom = 134.054 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.3517948849, Press = 0.113510722643406 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13092.114 -13092.114 -13263.428 -13263.428 331.4183 331.4183 68113.852 68113.852 -877.60075 -877.60075 31000 -13090.743 -13090.743 -13264.892 -13264.892 336.90286 336.90286 68098.832 68098.832 -747.82023 -747.82023 Loop time of 25.2142 on 1 procs for 1000 steps with 4000 atoms Performance: 3.427 ns/day, 7.004 hours/ns, 39.660 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.787 | 24.787 | 24.787 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090397 | 0.090397 | 0.090397 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31598 | 0.31598 | 0.31598 | 0.0 | 1.25 Other | | 0.0204 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 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: 536002 ave 536002 max 536002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536002 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.294056968823, Press = 0.867084435563115 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13090.743 -13090.743 -13264.892 -13264.892 336.90286 336.90286 68098.832 68098.832 -747.82023 -747.82023 32000 -13100.471 -13100.471 -13266.257 -13266.257 320.72439 320.72439 68010.977 68010.977 157.43612 157.43612 Loop time of 25.9869 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.219 hours/ns, 38.481 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 | 25.365 | 25.365 | 25.365 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10042 | 0.10042 | 0.10042 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48328 | 0.48328 | 0.48328 | 0.0 | 1.86 Other | | 0.03856 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 536282 ave 536282 max 536282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536282 Ave neighs/atom = 134.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.247226331978, Press = 1.87983373847248 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13100.471 -13100.471 -13266.257 -13266.257 320.72439 320.72439 68010.977 68010.977 157.43612 157.43612 33000 -13091.551 -13091.551 -13264.813 -13264.813 335.18713 335.18713 68012.493 68012.493 323.32921 323.32921 Loop time of 23.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.710 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080543 | 0.080543 | 0.080543 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34185 | 0.34185 | 0.34185 | 0.0 | 1.46 Other | | 0.04056 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 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: 536268 ave 536268 max 536268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536268 Ave neighs/atom = 134.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.187238498193, Press = 0.875644680961456 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13091.551 -13091.551 -13264.813 -13264.813 335.18713 335.18713 68012.493 68012.493 323.32921 323.32921 34000 -13098.4 -13098.4 -13268.655 -13268.655 329.37019 329.37019 67972.434 67972.434 450.22829 450.22829 Loop time of 24.7872 on 1 procs for 1000 steps with 4000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.343 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------------------------------------------------------------------------- Pair | 23.67 | 23.67 | 23.67 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0405 | 0.0405 | 0.0405 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.3322 | 0.3322 | 0.3322 | 0.0 | 1.38 Other | | 0.01999 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 536474 ave 536474 max 536474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536474 Ave neighs/atom = 134.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.770319079412, Press = -0.167266606808571 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13115.759 -13115.759 -13277.918 -13277.918 313.70808 313.70808 67871.758 67871.758 674.11194 674.11194 35000 -13110.68 -13110.68 -13275.804 -13275.804 319.4425 319.4425 67916.679 67916.679 359.08858 359.08858 Loop time of 23.0375 on 1 procs for 1000 steps with 4000 atoms Performance: 3.750 ns/day, 6.399 hours/ns, 43.407 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.394 | 22.394 | 22.394 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48239 | 0.48239 | 0.48239 | 0.0 | 2.09 Other | | 0.0203 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 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: 536430 ave 536430 max 536430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536430 Ave neighs/atom = 134.107 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.798212264782, Press = 0.63827084186615 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13110.68 -13110.68 -13275.804 -13275.804 319.4425 319.4425 67916.679 67916.679 359.08858 359.08858 36000 -13118.053 -13118.053 -13281.168 -13281.168 315.55645 315.55645 67903.073 67903.073 -13.39642 -13.39642 Loop time of 23.023 on 1 procs for 1000 steps with 4000 atoms Performance: 3.753 ns/day, 6.395 hours/ns, 43.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.539 | 22.539 | 22.539 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3579 | 0.3579 | 0.3579 | 0.0 | 1.55 Other | | 0.02005 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 536484 ave 536484 max 536484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536484 Ave neighs/atom = 134.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869278394994, Press = 0.504264364655235 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13118.053 -13118.053 -13281.168 -13281.168 315.55645 315.55645 67903.073 67903.073 -13.39642 -13.39642 37000 -13110.852 -13110.852 -13276.355 -13276.355 320.1776 320.1776 67932.895 67932.895 86.636203 86.636203 Loop time of 28.1029 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.806 hours/ns, 35.584 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.64 | 27.64 | 27.64 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1106 | 0.1106 | 0.1106 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31228 | 0.31228 | 0.31228 | 0.0 | 1.11 Other | | 0.03999 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 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: 536436 ave 536436 max 536436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536436 Ave neighs/atom = 134.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.92196459791, Press = 0.393679262507388 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13110.852 -13110.852 -13276.355 -13276.355 320.1776 320.1776 67932.895 67932.895 86.636203 86.636203 38000 -13116.526 -13116.526 -13279.257 -13279.257 314.81274 314.81274 67933.502 67933.502 -268.79063 -268.79063 Loop time of 28.0837 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.801 hours/ns, 35.608 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.51 | 27.51 | 27.51 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10045 | 0.10045 | 0.10045 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43274 | 0.43274 | 0.43274 | 0.0 | 1.54 Other | | 0.04059 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 536408 ave 536408 max 536408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536408 Ave neighs/atom = 134.102 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.949143897537, Press = 0.160745257299831 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13116.526 -13116.526 -13279.257 -13279.257 314.81274 314.81274 67933.502 67933.502 -268.79063 -268.79063 39000 -13113.745 -13113.745 -13277.47 -13277.47 316.73738 316.73738 67964.607 67964.607 -470.46956 -470.46956 Loop time of 26.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.070 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.401 | 26.401 | 26.401 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39392 | 0.39392 | 0.39392 | 0.0 | 1.46 Other | | 0.0603 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 536376 ave 536376 max 536376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536376 Ave neighs/atom = 134.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.960014845653, Press = -0.489467950222379 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13113.745 -13113.745 -13277.47 -13277.47 316.73738 316.73738 67964.607 67964.607 -470.46956 -470.46956 40000 -13119.236 -13119.236 -13280.021 -13280.021 311.04916 311.04916 67961.037 67961.037 -727.04996 -727.04996 Loop time of 24.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.582 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.176 | 24.176 | 24.176 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10079 | 0.10079 | 0.10079 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30369 | 0.30369 | 0.30369 | 0.0 | 1.23 Other | | 0.06026 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536342 ave 536342 max 536342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536342 Ave neighs/atom = 134.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.943764688842, Press = -0.877441448058243 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13119.236 -13119.236 -13280.021 -13280.021 311.04916 311.04916 67961.037 67961.037 -727.04996 -727.04996 41000 -13115.195 -13115.195 -13277.136 -13277.136 313.28662 313.28662 67983.633 67983.633 -689.50979 -689.50979 Loop time of 26.7315 on 1 procs for 1000 steps with 4000 atoms Performance: 3.232 ns/day, 7.425 hours/ns, 37.409 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.206 | 26.206 | 26.206 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080616 | 0.080616 | 0.080616 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38435 | 0.38435 | 0.38435 | 0.0 | 1.44 Other | | 0.06037 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536338 ave 536338 max 536338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536338 Ave neighs/atom = 134.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894895593671, Press = -1.24024435488683 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13115.195 -13115.195 -13277.136 -13277.136 313.28662 313.28662 67983.633 67983.633 -689.50979 -689.50979 42000 -13119.149 -13119.149 -13279.899 -13279.899 310.98223 310.98223 67959.888 67959.888 -706.73615 -706.73615 Loop time of 25.1239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.803 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.647 | 24.647 | 24.647 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08425 | 0.08425 | 0.08425 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37242 | 0.37242 | 0.37242 | 0.0 | 1.48 Other | | 0.02009 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536346 ave 536346 max 536346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536346 Ave neighs/atom = 134.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869995056329, Press = -2.0755610467246 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13119.149 -13119.149 -13279.899 -13279.899 310.98223 310.98223 67959.888 67959.888 -706.73615 -706.73615 43000 -13114.792 -13114.792 -13275.792 -13275.792 311.46429 311.46429 67901.548 67901.548 472.1995 472.1995 Loop time of 24.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.648 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.238 | 24.238 | 24.238 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040361 | 0.040361 | 0.040361 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28323 | 0.28323 | 0.28323 | 0.0 | 1.15 Other | | 0.04021 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 536332 ave 536332 max 536332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536332 Ave neighs/atom = 134.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851978673984, Press = -1.60007029600664 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13114.792 -13114.792 -13275.792 -13275.792 311.46429 311.46429 67901.548 67901.548 472.1995 472.1995 44000 -13119.535 -13119.535 -13279.499 -13279.499 309.46189 309.46189 67885.245 67885.245 323.61721 323.61721 Loop time of 24.8887 on 1 procs for 1000 steps with 4000 atoms Performance: 3.471 ns/day, 6.914 hours/ns, 40.179 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.413 | 24.413 | 24.413 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090845 | 0.090845 | 0.090845 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36468 | 0.36468 | 0.36468 | 0.0 | 1.47 Other | | 0.02054 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 536546 ave 536546 max 536546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536546 Ave neighs/atom = 134.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.87735860635, Press = -0.59747908840998 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13119.535 -13119.535 -13279.499 -13279.499 309.46189 309.46189 67885.245 67885.245 323.61721 323.61721 45000 -13114.473 -13114.473 -13277.959 -13277.959 316.27526 316.27526 67915.792 67915.792 117.67688 117.67688 Loop time of 24.1866 on 1 procs for 1000 steps with 4000 atoms Performance: 3.572 ns/day, 6.718 hours/ns, 41.345 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.722 | 23.722 | 23.722 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080589 | 0.080589 | 0.080589 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34378 | 0.34378 | 0.34378 | 0.0 | 1.42 Other | | 0.04019 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536492 ave 536492 max 536492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536492 Ave neighs/atom = 134.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.851590932954, Press = -0.237552393931203 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13114.473 -13114.473 -13277.959 -13277.959 316.27526 316.27526 67915.792 67915.792 117.67688 117.67688 46000 -13120.036 -13120.036 -13278.437 -13278.437 306.43733 306.43733 67912.331 67912.331 19.107408 19.107408 Loop time of 23.0288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.397 hours/ns, 43.424 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.515 | 22.515 | 22.515 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060727 | 0.060727 | 0.060727 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41304 | 0.41304 | 0.41304 | 0.0 | 1.79 Other | | 0.04015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 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: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.839572010514, Press = 0.0375990185141743 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13120.036 -13120.036 -13278.437 -13278.437 306.43733 306.43733 67912.331 67912.331 19.107408 19.107408 47000 -13116.379 -13116.379 -13274.383 -13274.383 305.66979 305.66979 67989.107 67989.107 -580.90406 -580.90406 Loop time of 22.9647 on 1 procs for 1000 steps with 4000 atoms Performance: 3.762 ns/day, 6.379 hours/ns, 43.545 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.551 | 22.551 | 22.551 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040172 | 0.040172 | 0.040172 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31333 | 0.31333 | 0.31333 | 0.0 | 1.36 Other | | 0.0602 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 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: 536442 ave 536442 max 536442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536442 Ave neighs/atom = 134.111 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.847334871797, Press = 0.227355872954443 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13116.379 -13116.379 -13274.383 -13274.383 305.66979 305.66979 67989.107 67989.107 -580.90406 -580.90406 48000 -13124.593 -13124.593 -13280.244 -13280.244 301.11678 301.11678 67966.69 67966.69 -915.26307 -915.26307 Loop time of 22.9388 on 1 procs for 1000 steps with 4000 atoms Performance: 3.767 ns/day, 6.372 hours/ns, 43.594 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.616 | 22.616 | 22.616 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040193 | 0.040193 | 0.040193 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26222 | 0.26222 | 0.26222 | 0.0 | 1.14 Other | | 0.02002 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5848 ave 5848 max 5848 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: 536320 ave 536320 max 536320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536320 Ave neighs/atom = 134.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.802953434092, Press = 0.398186240248165 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13124.593 -13124.593 -13280.244 -13280.244 301.11678 301.11678 67966.69 67966.69 -915.26307 -915.26307 49000 -13114.96 -13114.96 -13278.239 -13278.239 315.87429 315.87429 68012.634 68012.634 -1206.3656 -1206.3656 Loop time of 20.9276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.129 ns/day, 5.813 hours/ns, 47.784 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.535 | 20.535 | 20.535 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060679 | 0.060679 | 0.060679 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3113 | 0.3113 | 0.3113 | 0.0 | 1.49 Other | | 0.02032 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 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: 536364 ave 536364 max 536364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536364 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.804227872007, Press = -0.174872141628321 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13114.96 -13114.96 -13278.239 -13278.239 315.87429 315.87429 68012.634 68012.634 -1206.3656 -1206.3656 50000 -13114.095 -13114.095 -13275.311 -13275.311 311.88243 311.88243 67968.029 67968.029 -364.14294 -364.14294 Loop time of 22.0299 on 1 procs for 1000 steps with 4000 atoms Performance: 3.922 ns/day, 6.119 hours/ns, 45.393 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.606 | 21.606 | 21.606 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040643 | 0.040643 | 0.040643 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33281 | 0.33281 | 0.33281 | 0.0 | 1.51 Other | | 0.05013 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 536382 ave 536382 max 536382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536382 Ave neighs/atom = 134.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.814472009747, Press = -0.501585232530568 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13114.095 -13114.095 -13275.311 -13275.311 311.88243 311.88243 67968.029 67968.029 -364.14294 -364.14294 51000 -13117.532 -13117.532 -13278.434 -13278.434 311.27693 311.27693 67908.428 67908.428 121.89168 121.89168 Loop time of 20.6371 on 1 procs for 1000 steps with 4000 atoms Performance: 4.187 ns/day, 5.733 hours/ns, 48.457 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.197 | 20.197 | 20.197 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060817 | 0.060817 | 0.060817 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32961 | 0.32961 | 0.32961 | 0.0 | 1.60 Other | | 0.05007 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 536366 ave 536366 max 536366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536366 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.869323864324, Press = -0.457618244385118 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13117.532 -13117.532 -13278.434 -13278.434 311.27693 311.27693 67908.428 67908.428 121.89168 121.89168 52000 -13111.248 -13111.248 -13275.571 -13275.571 317.89392 317.89392 67955.562 67955.562 -145.96465 -145.96465 Loop time of 19.6456 on 1 procs for 1000 steps with 4000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.902 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 | 19.11 | 19.11 | 19.11 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1013 | 0.1013 | 0.1013 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.41362 | 0.41362 | 0.41362 | 0.0 | 2.11 Other | | 0.02026 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 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: 536416 ave 536416 max 536416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536416 Ave neighs/atom = 134.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.894807734774, Press = -0.498231733925446 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13111.248 -13111.248 -13275.571 -13275.571 317.89392 317.89392 67955.562 67955.562 -145.96465 -145.96465 53000 -13120.289 -13120.289 -13281.578 -13281.578 312.0243 312.0243 67891.523 67891.523 38.580232 38.580232 Loop time of 18.3265 on 1 procs for 1000 steps with 4000 atoms Performance: 4.714 ns/day, 5.091 hours/ns, 54.566 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 | 17.992 | 17.992 | 17.992 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06059 | 0.06059 | 0.06059 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 1.38 Other | | 0.02027 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 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: 536358 ave 536358 max 536358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536358 Ave neighs/atom = 134.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886907837415, Press = -0.738967112627339 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13120.289 -13120.289 -13281.578 -13281.578 312.0243 312.0243 67891.523 67891.523 38.580232 38.580232 54000 -13116.492 -13116.492 -13278.816 -13278.816 314.02541 314.02541 67827.285 67827.285 1158.442 1158.442 Loop time of 17.1301 on 1 procs for 1000 steps with 4000 atoms Performance: 5.044 ns/day, 4.758 hours/ns, 58.377 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06067 | 0.06067 | 0.06067 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19266 | 0.19266 | 0.19266 | 0.0 | 1.12 Other | | 0.04013 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 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: 536494 ave 536494 max 536494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536494 Ave neighs/atom = 134.124 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877171609028, Press = -0.632991466963057 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13116.492 -13116.492 -13278.816 -13278.816 314.02541 314.02541 67827.285 67827.285 1158.442 1158.442 55000 -13117.432 -13117.432 -13281.118 -13281.118 316.66108 316.66108 67798.531 67798.531 1349.1744 1349.1744 Loop time of 16.9958 on 1 procs for 1000 steps with 4000 atoms Performance: 5.084 ns/day, 4.721 hours/ns, 58.838 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040934 | 0.040934 | 0.040934 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27333 | 0.27333 | 0.27333 | 0.0 | 1.61 Other | | 0.02007 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 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: 536546 ave 536546 max 536546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536546 Ave neighs/atom = 134.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.83910143132, Press = 0.0792486656111427 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13117.432 -13117.432 -13281.118 -13281.118 316.66108 316.66108 67798.531 67798.531 1349.1744 1349.1744 56000 -13117.14 -13117.14 -13279.621 -13279.621 314.32974 314.32974 67859.662 67859.662 717.87668 717.87668 Loop time of 17.8071 on 1 procs for 1000 steps with 4000 atoms Performance: 4.852 ns/day, 4.946 hours/ns, 56.157 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.429 | 17.429 | 17.429 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042897 | 0.042897 | 0.042897 | 0.0 | 0.24 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.27412 | 0.27412 | 0.27412 | 0.0 | 1.54 Other | | 0.06139 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 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: 536464 ave 536464 max 536464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536464 Ave neighs/atom = 134.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831061463823, Press = -0.104777406888662 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13117.14 -13117.14 -13279.621 -13279.621 314.32974 314.32974 67859.662 67859.662 717.87668 717.87668 57000 -13112.114 -13112.114 -13276.996 -13276.996 318.9759 318.9759 67912.487 67912.487 300.38231 300.38231 Loop time of 16.5279 on 1 procs for 1000 steps with 4000 atoms Performance: 5.228 ns/day, 4.591 hours/ns, 60.504 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.239 | 16.239 | 16.239 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04106 | 0.04106 | 0.04106 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22751 | 0.22751 | 0.22751 | 0.0 | 1.38 Other | | 0.02031 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 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: 536504 ave 536504 max 536504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536504 Ave neighs/atom = 134.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.834664789741, Press = -0.215179739750803 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13112.114 -13112.114 -13276.996 -13276.996 318.9759 318.9759 67912.487 67912.487 300.38231 300.38231 58000 -13117.835 -13117.835 -13279.34 -13279.34 312.44315 312.44315 67912.921 67912.921 -13.133058 -13.133058 Loop time of 17.449 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.847 hours/ns, 57.310 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.013 | 17.013 | 17.013 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061805 | 0.061805 | 0.061805 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35355 | 0.35355 | 0.35355 | 0.0 | 2.03 Other | | 0.02023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5850 ave 5850 max 5850 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: 536364 ave 536364 max 536364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536364 Ave neighs/atom = 134.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.872519207324, Press = -0.295274529661361 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13117.835 -13117.835 -13279.34 -13279.34 312.44315 312.44315 67912.921 67912.921 -13.133058 -13.133058 59000 -13113.726 -13113.726 -13277.485 -13277.485 316.80403 316.80403 67936.421 67936.421 -99.00015 -99.00015 Loop time of 14.179 on 1 procs for 1000 steps with 4000 atoms Performance: 6.093 ns/day, 3.939 hours/ns, 70.527 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040146 | 0.040146 | 0.040146 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17232 | 0.17232 | 0.17232 | 0.0 | 1.22 Other | | 0.01983 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 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: 536422 ave 536422 max 536422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536422 Ave neighs/atom = 134.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.868624875708, Press = -0.513989595060437 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13113.726 -13113.726 -13277.485 -13277.485 316.80403 316.80403 67936.421 67936.421 -99.00015 -99.00015 60000 -13117.565 -13117.565 -13279.84 -13279.84 313.93196 313.93196 67908.019 67908.019 4.1803894 4.1803894 Loop time of 13.95 on 1 procs for 1000 steps with 4000 atoms Performance: 6.194 ns/day, 3.875 hours/ns, 71.684 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.699 | 13.699 | 13.699 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04044 | 0.04044 | 0.04044 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19091 | 0.19091 | 0.19091 | 0.0 | 1.37 Other | | 0.02005 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536436 ave 536436 max 536436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536436 Ave neighs/atom = 134.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917670001977, Press = -0.876242186243295 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13117.565 -13117.565 -13279.84 -13279.84 313.93196 313.93196 67908.019 67908.019 4.1803894 4.1803894 61000 -13111.656 -13111.656 -13276.351 -13276.351 318.61281 318.61281 67886.322 67886.322 719.31563 719.31563 Loop time of 13.3628 on 1 procs for 1000 steps with 4000 atoms Performance: 6.466 ns/day, 3.712 hours/ns, 74.834 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.091 | 13.091 | 13.091 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060601 | 0.060601 | 0.060601 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 1.43 Other | | 0.01996 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 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: 536484 ave 536484 max 536484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536484 Ave neighs/atom = 134.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.927911639955, Press = -0.931000570691643 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13111.656 -13111.656 -13276.351 -13276.351 318.61281 318.61281 67886.322 67886.322 719.31563 719.31563 62000 -13117.681 -13117.681 -13280.299 -13280.299 314.59488 314.59488 67851.248 67851.248 719.14268 719.14268 Loop time of 14.3767 on 1 procs for 1000 steps with 4000 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.557 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17299 | 0.17299 | 0.17299 | 0.0 | 1.20 Other | | 0.02 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 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: 536450 ave 536450 max 536450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536450 Ave neighs/atom = 134.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.948935304015, Press = -0.31083022269255 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13117.681 -13117.681 -13280.299 -13280.299 314.59488 314.59488 67851.248 67851.248 719.14268 719.14268 63000 -13110.736 -13110.736 -13275.904 -13275.904 319.52747 319.52747 67892.51 67892.51 632.33865 632.33865 Loop time of 13.9957 on 1 procs for 1000 steps with 4000 atoms Performance: 6.173 ns/day, 3.888 hours/ns, 71.451 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040106 | 0.040106 | 0.040106 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19265 | 0.19265 | 0.19265 | 0.0 | 1.38 Other | | 0.01992 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 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: 536502 ave 536502 max 536502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536502 Ave neighs/atom = 134.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.971269420381, Press = -0.270591687675188 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13110.736 -13110.736 -13275.904 -13275.904 319.52747 319.52747 67892.51 67892.51 632.33865 632.33865 64000 -13116.056 -13116.056 -13280.501 -13280.501 318.1298 318.1298 67830.633 67830.633 978.67906 978.67906 Loop time of 12.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 6.937 ns/day, 3.459 hours/ns, 80.295 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.201 | 12.201 | 12.201 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040451 | 0.040451 | 0.040451 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19291 | 0.19291 | 0.19291 | 0.0 | 1.55 Other | | 0.01998 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 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: 536410 ave 536410 max 536410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536410 Ave neighs/atom = 134.102 Neighbor list builds = 0 Dangerous builds = 0 67922.3964152231 LAMMPS calculation completed