LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.88486 3.88486 3.88486 Created orthogonal box = (0 0 0) to (38.8486 38.8486 38.8486) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00047493 secs Initial system volume: 58630.8087599152 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15490.166 -15490.166 -15641.698 -15641.698 293.15 293.15 58630.809 58630.809 2760.5352 2760.5352 1000 -15319.573 -15319.573 -15475.545 -15475.545 301.73838 301.73838 59359.201 59359.201 -1679.8981 -1679.8981 Loop time of 22.0222 on 1 procs for 1000 steps with 4000 atoms Performance: 3.923 ns/day, 6.117 hours/ns, 45.409 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 | 21.536 | 21.536 | 21.536 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.56 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.32078 | 0.32078 | 0.32078 | 0.0 | 1.46 Other | | 0.04163 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15319.573 -15319.573 -15475.545 -15475.545 301.73838 301.73838 59359.201 59359.201 -1679.8981 -1679.8981 2000 -15337.691 -15337.691 -15484.347 -15484.347 283.71566 283.71566 59312.158 59312.158 -1197.8241 -1197.8241 Loop time of 26.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.473 hours/ns, 37.169 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 | 26.227 | 26.227 | 26.227 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.50 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.48203 | 0.48203 | 0.48203 | 0.0 | 1.79 Other | | 0.06179 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8155 ave 8155 max 8155 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: 560840 ave 560840 max 560840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560840 Ave neighs/atom = 140.21 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15337.691 -15337.691 -15484.347 -15484.347 283.71566 283.71566 59312.158 59312.158 -1197.8241 -1197.8241 3000 -15332.082 -15332.082 -15483.688 -15483.688 293.29135 293.29135 59275.064 59275.064 269.73397 269.73397 Loop time of 27.3881 on 1 procs for 1000 steps with 4000 atoms Performance: 3.155 ns/day, 7.608 hours/ns, 36.512 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 | 26.864 | 26.864 | 26.864 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15621 | 0.15621 | 0.15621 | 0.0 | 0.57 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30571 | 0.30571 | 0.30571 | 0.0 | 1.12 Other | | 0.06224 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560634 ave 560634 max 560634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560634 Ave neighs/atom = 140.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15332.082 -15332.082 -15483.688 -15483.688 293.29135 293.29135 59275.064 59275.064 269.73397 269.73397 4000 -15330.773 -15330.773 -15487.509 -15487.509 303.21644 303.21644 59286.174 59286.174 -461.5354 -461.5354 Loop time of 26.3099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.008 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.78 | 25.78 | 25.78 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11509 | 0.11509 | 0.11509 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35281 | 0.35281 | 0.35281 | 0.0 | 1.34 Other | | 0.06208 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560974 ave 560974 max 560974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560974 Ave neighs/atom = 140.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15330.773 -15330.773 -15487.509 -15487.509 303.21644 303.21644 59286.174 59286.174 -461.5354 -461.5354 5000 -15333.128 -15333.128 -15485.128 -15485.128 294.05471 294.05471 59275.076 59275.076 -1.5779581 -1.5779581 Loop time of 26.6996 on 1 procs for 1000 steps with 4000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.454 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 | 26.234 | 26.234 | 26.234 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30125 | 0.30125 | 0.30125 | 0.0 | 1.13 Other | | 0.06135 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 560746 ave 560746 max 560746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560746 Ave neighs/atom = 140.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.226352863572, Press = 225.293705682821 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15333.128 -15333.128 -15485.128 -15485.128 294.05471 294.05471 59275.076 59275.076 -1.5779581 -1.5779581 6000 -15331.963 -15331.963 -15484.467 -15484.467 295.03102 295.03102 59298.878 59298.878 -663.04612 -663.04612 Loop time of 25.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.750 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 | 25.268 | 25.268 | 25.268 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.67 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.30371 | 0.30371 | 0.30371 | 0.0 | 1.18 Other | | 0.06151 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8157 ave 8157 max 8157 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: 560934 ave 560934 max 560934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560934 Ave neighs/atom = 140.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991227224231, Press = -24.3320486158061 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15331.963 -15331.963 -15484.467 -15484.467 295.03102 295.03102 59298.878 59298.878 -663.04612 -663.04612 7000 -15336.214 -15336.214 -15483.971 -15483.971 285.84655 285.84655 59263.369 59263.369 547.30487 547.30487 Loop time of 26.7819 on 1 procs for 1000 steps with 4000 atoms Performance: 3.226 ns/day, 7.439 hours/ns, 37.339 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 | 26.161 | 26.161 | 26.161 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15347 | 0.15347 | 0.15347 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38551 | 0.38551 | 0.38551 | 0.0 | 1.44 Other | | 0.08147 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8160 ave 8160 max 8160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560858 ave 560858 max 560858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560858 Ave neighs/atom = 140.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.265966171464, Press = 33.5378260279738 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15336.214 -15336.214 -15483.971 -15483.971 285.84655 285.84655 59263.369 59263.369 547.30487 547.30487 8000 -15331.802 -15331.802 -15483.39 -15483.39 293.25657 293.25657 59260.783 59260.783 868.76583 868.76583 Loop time of 23.6046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.660 ns/day, 6.557 hours/ns, 42.365 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.103 | 23.103 | 23.103 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27635 | 0.27635 | 0.27635 | 0.0 | 1.17 Other | | 0.1016 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8159 ave 8159 max 8159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561018 ave 561018 max 561018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561018 Ave neighs/atom = 140.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300364582848, Press = -4.36745793308084 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15331.802 -15331.802 -15483.39 -15483.39 293.25657 293.25657 59260.783 59260.783 868.76583 868.76583 9000 -15337.766 -15337.766 -15485.452 -15485.452 285.70829 285.70829 59290.892 59290.892 -539.14474 -539.14474 Loop time of 24.0818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.588 ns/day, 6.689 hours/ns, 41.525 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 | 23.632 | 23.632 | 23.632 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13328 | 0.13328 | 0.13328 | 0.0 | 0.55 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.29561 | 0.29561 | 0.29561 | 0.0 | 1.23 Other | | 0.02125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8147 ave 8147 max 8147 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: 561110 ave 561110 max 561110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561110 Ave neighs/atom = 140.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001700571356, Press = 1.30590196345602 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15337.766 -15337.766 -15485.452 -15485.452 285.70829 285.70829 59290.892 59290.892 -539.14474 -539.14474 10000 -15330.801 -15330.801 -15483.059 -15483.059 294.55167 294.55167 59319.586 59319.586 -1097.7299 -1097.7299 Loop time of 23.9426 on 1 procs for 1000 steps with 4000 atoms Performance: 3.609 ns/day, 6.651 hours/ns, 41.766 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.414 | 23.414 | 23.414 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07331 | 0.07331 | 0.07331 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39401 | 0.39401 | 0.39401 | 0.0 | 1.65 Other | | 0.06158 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8165 ave 8165 max 8165 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: 560896 ave 560896 max 560896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560896 Ave neighs/atom = 140.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.028313020967, Press = 1.10810046283137 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15330.801 -15330.801 -15483.059 -15483.059 294.55167 294.55167 59319.586 59319.586 -1097.7299 -1097.7299 11000 -15336.537 -15336.537 -15487.256 -15487.256 291.57616 291.57616 59243.977 59243.977 977.11517 977.11517 Loop time of 22.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.765 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.819 | 21.819 | 21.819 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092867 | 0.092867 | 0.092867 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40591 | 0.40591 | 0.40591 | 0.0 | 1.82 Other | | 0.02139 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560968 ave 560968 max 560968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560968 Ave neighs/atom = 140.242 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.975589786098, Press = -2.58422800536024 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15336.537 -15336.537 -15487.256 -15487.256 291.57616 291.57616 59243.977 59243.977 977.11517 977.11517 12000 -15326.773 -15326.773 -15482.215 -15482.215 300.71308 300.71308 59299.155 59299.155 -315.40307 -315.40307 Loop time of 22.6565 on 1 procs for 1000 steps with 4000 atoms Performance: 3.813 ns/day, 6.293 hours/ns, 44.138 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.157 | 22.157 | 22.157 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36597 | 0.36597 | 0.36597 | 0.0 | 1.62 Other | | 0.02136 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 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: 561024 ave 561024 max 561024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561024 Ave neighs/atom = 140.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.970445429077, Press = -1.60862878490339 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15326.773 -15326.773 -15482.215 -15482.215 300.71308 300.71308 59299.155 59299.155 -315.40307 -315.40307 13000 -15332.429 -15332.429 -15484.302 -15484.302 293.80722 293.80722 59248.785 59248.785 1262.1057 1262.1057 Loop time of 22.8135 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.834 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 | 22.375 | 22.375 | 22.375 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26411 | 0.26411 | 0.26411 | 0.0 | 1.16 Other | | 0.04153 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8158 ave 8158 max 8158 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: 560980 ave 560980 max 560980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560980 Ave neighs/atom = 140.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.301804025678, Press = 5.20020200272622 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15332.429 -15332.429 -15484.302 -15484.302 293.80722 293.80722 59248.785 59248.785 1262.1057 1262.1057 14000 -15333.885 -15333.885 -15483.482 -15483.482 289.40566 289.40566 59300.521 59300.521 -537.65048 -537.65048 Loop time of 21.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.933 ns/day, 6.102 hours/ns, 45.520 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 | 21.378 | 21.378 | 21.378 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.70 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41585 | 0.41585 | 0.41585 | 0.0 | 1.89 Other | | 0.02146 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 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: 560876 ave 560876 max 560876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560876 Ave neighs/atom = 140.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.344007534519, Press = -5.42973502771843 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15333.885 -15333.885 -15483.482 -15483.482 289.40566 289.40566 59300.521 59300.521 -537.65048 -537.65048 15000 -15332.248 -15332.248 -15483.826 -15483.826 293.23675 293.23675 59268.515 59268.515 638.35778 638.35778 Loop time of 20.539 on 1 procs for 1000 steps with 4000 atoms Performance: 4.207 ns/day, 5.705 hours/ns, 48.688 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1339 | 0.1339 | 0.1339 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26591 | 0.26591 | 0.26591 | 0.0 | 1.29 Other | | 0.04163 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 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: 560850 ave 560850 max 560850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560850 Ave neighs/atom = 140.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383486689145, Press = 1.60704732271754 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15332.248 -15332.248 -15483.826 -15483.826 293.23675 293.23675 59268.515 59268.515 638.35778 638.35778 16000 -15336.851 -15336.851 -15489.389 -15489.389 295.094 295.094 59232.23 59232.23 1152.8267 1152.8267 Loop time of 21.9039 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.084 hours/ns, 45.654 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 | 21.453 | 21.453 | 21.453 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074298 | 0.074298 | 0.074298 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33543 | 0.33543 | 0.33543 | 0.0 | 1.53 Other | | 0.04154 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8153 ave 8153 max 8153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560912 ave 560912 max 560912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560912 Ave neighs/atom = 140.228 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.216408886673, Press = -1.63186653579693 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15336.851 -15336.851 -15489.389 -15489.389 295.094 295.094 59232.23 59232.23 1152.8267 1152.8267 17000 -15329.749 -15329.749 -15482.148 -15482.148 294.82602 294.82602 59287.564 59287.564 19.13065 19.13065 Loop time of 20.8608 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.795 hours/ns, 47.937 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.39 | 20.39 | 20.39 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15403 | 0.15403 | 0.15403 | 0.0 | 0.74 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29486 | 0.29486 | 0.29486 | 0.0 | 1.41 Other | | 0.02153 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560910 ave 560910 max 560910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560910 Ave neighs/atom = 140.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.214027808302, Press = 1.41493126991471 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15329.749 -15329.749 -15482.148 -15482.148 294.82602 294.82602 59287.564 59287.564 19.13065 19.13065 18000 -15331.676 -15331.676 -15479.615 -15479.615 286.19744 286.19744 59288.452 59288.452 204.48259 204.48259 Loop time of 19.8725 on 1 procs for 1000 steps with 4000 atoms Performance: 4.348 ns/day, 5.520 hours/ns, 50.321 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.492 | 19.492 | 19.492 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053516 | 0.053516 | 0.053516 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2852 | 0.2852 | 0.2852 | 0.0 | 1.44 Other | | 0.04151 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8156 ave 8156 max 8156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560824 ave 560824 max 560824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560824 Ave neighs/atom = 140.206 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.291800416285, Press = 0.952010984763299 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15331.676 -15331.676 -15479.615 -15479.615 286.19744 286.19744 59288.452 59288.452 204.48259 204.48259 19000 -15332.559 -15332.559 -15482.277 -15482.277 289.63921 289.63921 59248.835 59248.835 1377.1078 1377.1078 Loop time of 16.7484 on 1 procs for 1000 steps with 4000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.707 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.406 | 16.406 | 16.406 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093666 | 0.093666 | 0.093666 | 0.0 | 0.56 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22685 | 0.22685 | 0.22685 | 0.0 | 1.35 Other | | 0.02137 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8148 ave 8148 max 8148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560976 ave 560976 max 560976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560976 Ave neighs/atom = 140.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.314253197172, Press = -1.29924653982048 Setting up Verle ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15356.364 -15356.364 -15496.996 -15496.996 272.06206 272.06206 59232.523 59232.523 71.649782 71.649782 20000 -15354.605 -15354.605 -15493.991 -15493.991 269.65112 269.65112 59269.391 59269.391 -957.52279 -957.52279 Loop time of 20.3401 on 1 procs for 1000 steps with 4000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.164 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.807 | 19.807 | 19.807 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09333 | 0.09333 | 0.09333 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39826 | 0.39826 | 0.39826 | 0.0 | 1.96 Other | | 0.04157 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560704 ave 560704 max 560704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560704 Ave neighs/atom = 140.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.013395904472, Press = -2.63150419876608 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15354.605 -15354.605 -15493.991 -15493.991 269.65112 269.65112 59269.391 59269.391 -957.52279 -957.52279 21000 -15356.163 -15356.163 -15494.224 -15494.224 267.08869 267.08869 59297.761 59297.761 -1925.0183 -1925.0183 Loop time of 17.2561 on 1 procs for 1000 steps with 4000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.951 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.946 | 16.946 | 16.946 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073556 | 0.073556 | 0.073556 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 1.25 Other | | 0.02151 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8161 ave 8161 max 8161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560578 ave 560578 max 560578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560578 Ave neighs/atom = 140.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078419439791, Press = 1.59120645135106 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15356.163 -15356.163 -15494.224 -15494.224 267.08869 267.08869 59297.761 59297.761 -1925.0183 -1925.0183 22000 -15360.882 -15360.882 -15502.819 -15502.819 274.58657 274.58657 59231.57 59231.57 -565.69396 -565.69396 Loop time of 17.3177 on 1 procs for 1000 steps with 4000 atoms Performance: 4.989 ns/day, 4.810 hours/ns, 57.744 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing brng breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.41 | 17.41 | 17.41 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053342 | 0.053342 | 0.053342 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27631 | 0.27631 | 0.27631 | 0.0 | 1.55 Other | | 0.06145 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8166 ave 8166 max 8166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561234 ave 561234 max 561234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561234 Ave neighs/atom = 140.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277186587563, Press = 0.442928046323781 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15335.274 -15335.274 -15485.674 -15485.674 290.95816 290.95816 59322.585 59322.585 -1476.1547 -1476.1547 23000 -15329.412 -15329.412 -15486.975 -15486.975 304.81578 304.81578 59224.353 59224.353 1707.5232 1707.5232 Loop time of 18.5036 on 1 procs for 1000 steps with 4000 atoms Performance: 4.669 ns/day, 5.140 hours/ns, 54.044 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.031 | 18.031 | 18.031 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12378 | 0.12378 | 0.12378 | 0.0 | 0.67 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32699 | 0.32699 | 0.32699 | 0.0 | 1.77 Other | | 0.02172 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 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: 560624 ave 560624 max 560624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560624 Ave neighs/atom = 140.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.244421470271, Press = 1.20521871433124 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15329.412 -15329.412 -15486.975 -15486.975 304.81578 304.81578 59224.353 59224.353 1707.5232 1707.5232 24000 -15334.222 -15334.222 -15485.395 -15485.395 292.4558 292.4558 59329.454 59329.454 -1830.504 -1830.504 Loop time of 16.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.908 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.328 | 16.328 | 16.328 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073712 | 0.073712 | 0.073712 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24899 | 0.24899 | 0.24899 | 0.0 | 1.49 Other | | 0.04156 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8163 ave 8163 max 8163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560948 ave 560948 max 560948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560948 Ave neighs/atom = 140.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.606305239663, Press = -1.92490450121014 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15310.701 -15310.701 -15473.153 -15473.153 314.27406 314.27406 59280.338 59280.338 1483.221 1483.221 25000 -15310.965 -15310.965 -15474.333 -15474.333 316.04589 316.04589 59281.817 59281.817 1260.596 1260.596 Loop time of 14.8937 on 1 procs for 1000 steps with 4000 atoms Performance: 5.801 ns/day, 4.137 hours/ns, 67.142 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.573 | 14.573 | 14.573 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093827 | 0.093827 | 0.093827 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20481 | 0.20481 | 0.20481 | 0.0 | 1.38 Other | | 0.02158 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 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: 561224 ave 561224 max 561224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561224 Ave neighs/atom = 140.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.511865949215, Press = 3.01137151787517 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15310.965 -15310.965 -15474.333 -15474.333 316.04589 316.04589 59281.817 59281.817 1260.596 1260.596 26000 -15309.823 -15309.823 -15468.779 -15468.779 307.51086 307.51086 59401.206 59401.206 -2246.3171 -2246.3171 Loop time of 13.1558 on 1 procs for 1000 steps with 4000 atoms Performance: 6.567 ns/day, 3.654 hours/ns, 76.012 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.856 | 12.856 | 12.856 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074346 | 0.074346 | 0.074346 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2037 | 0.2037 | 0.2037 | 0.0 | 1.55 Other | | 0.02189 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8144 ave 8144 max 8144 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: 561192 ave 561192 max 561192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561192 Ave neighs/atom = 140.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.548459204968, Press = -1.27421242638394 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15309.823 -15309.823 -15468.779 -15468.779 307.51086 307.51086 59401.206 59401.206 -2246.3171 -2246.3171 27000 -15308.197 -15308.197 -15471.621 -15471.621 316.15607 316.15607 59305.712 59305.712 912.82465 912.82465 Loop time of 13.5056 on 1 procs for 1000 steps with 4000 atoms Performance: 6.397 ns/day, 3.752 hours/ns, 74.044 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.186 | 13.186 | 13.186 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074005 | 0.074005 | 0.074005 | 0.0 | 0.55 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.22333 | 0.22333 | 0.22333 | 0.0 | 1.65 Other | | 0.02178 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8123 ave 8123 max 8123 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: 560742 ave 560742 max 560742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560742 Ave neighs/atom = 140.185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516885899688, Press = -1.81676847535597 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15308.197 -15308.197 -15471.621 -15471.621 316.15607 316.15607 59305.712 59305.712 912.82465 912.82465 28000 -15315.417 -15315.417 -15475.603 -15475.603 309.89075 309.89075 59300.777 59300.777 548.06259 548.06259 Loop time of 13.0285 on 1 procs for 1000 steps with 4000 atoms Performance: 6.632 ns/day, 3.619 hours/ns, 76.755 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.748 | 12.748 | 12.748 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054253 | 0.054253 | 0.054253 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20447 | 0.20447 | 0.20447 | 0.0 | 1.57 Other | | 0.02187 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8137 ave 8137 max 8137 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: 561008 ave 561008 max 561008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561008 Ave neighs/atom = 140.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530071753457, Press = 0.172290665602044 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15315.417 -15315.417 -15475.603 -15475.603 309.89075 309.89075 59300.777 59300.777 548.06259 548.06259 29000 -15312.04 -15312.04 -15475.168 -15475.168 315.58296 315.58296 59376.499 59376.499 -2005.4488 -2005.4488 Loop time of 12.6317 on 1 procs for 1000 steps with 4000 atoms Performance: 6.840 ns/day, 3.509 hours/ns, 79.166 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 | 12.333 | 12.333 | 12.333 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074222 | 0.074222 | 0.074222 | 0.0 | 0.59 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20287 | 0.20287 | 0.20287 | 0.0 | 1.61 Other | | 0.02155 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8143 ave 8143 max 8143 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: 560898 ave 560898 max 560898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560898 Ave neighs/atom = 140.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.436034533085, Press = -0.488718831259455 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15312.04 -15312.04 -15475.168 -15475.168 315.58296 315.58296 59376.499 59376.499 -2005.4488 -2005.4488 30000 -15312.458 -15312.458 -15470.614 -15470.614 305.96362 305.96362 59322.908 59322.908 272.46438 272.46438 Loop time of 13.525 on 1 procs for 1000 steps with 4000 atoms Performance: 6.388 ns/day, 3.757 hours/ns, 73.937 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.18 | 13.18 | 13.18 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073579 | 0.073579 | 0.073579 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22969 | 0.22969 | 0.22969 | 0.0 | 1.70 Other | | 0.04202 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8140 ave 8140 max 8140 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: 560980 ave 560980 max 560980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560980 Ave neighs/atom = 140.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418739889125, Press = -1.01087438396724 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15312.458 -15312.458 -15470.614 -15470.614 305.96362 305.96362 59322.908 59322.908 272.46438 272.46438 31000 -15314.366 -15314.366 -15474.451 -15474.451 309.69581 309.69581 59342.713 59342.713 -862.85719 -862.85719 Loop time of 13.3388 on 1 procs for 1000 steps with 4000 atoms Performance: 6.477 ns/day, 3.705 hours/ns, 74.969 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 | 13.078 | 13.078 | 13.078 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054794 | 0.054794 | 0.054794 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18378 | 0.18378 | 0.18378 | 0.0 | 1.38 Other | | 0.02173 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8172 ave 8172 max 8172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560908 ave 560908 max 560908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560908 Ave neighs/atom = 140.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334579213242, Press = -0.87101621865482 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15314.366 -15314.366 -15474.451 -15474.451 309.69581 309.69581 59342.713 59342.713 -862.85719 -862.85719 32000 -15310.745 -15310.745 -15473.722 -15473.722 315.29066 315.29066 59302.419 59302.419 780.26874 780.26874 Loop time of 14.2518 on 1 procs for 1000 steps with 4000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.167 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.973 | 13.973 | 13.973 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053879 | 0.053879 | 0.053879 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20269 | 0.20269 | 0.20269 | 0.0 | 1.42 Other | | 0.02198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 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: 560884 ave 560884 max 560884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560884 Ave neighs/atom = 140.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295769147683, Press = -0.831685478880681 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15310.745 -15310.745 -15473.722 -15473.722 315.29066 315.29066 59302.419 59302.419 780.26874 780.26874 33000 -15310.073 -15310.073 -15473.712 -15473.712 316.57119 316.57119 59395.063 59395.063 -2395.7461 -2395.7461 Loop time of 12.7746 on 1 procs for 1000 steps with 4000 atoms Performance: 6.763 ns/day, 3.549 hours/ns, 78.280 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.534 | 12.534 | 12.534 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054443 | 0.054443 | 0.054443 | 0.0 | 0.43 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16451 | 0.16451 | 0.16451 | 0.0 | 1.29 Other | | 0.02198 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8152 ave 8152 max 8152 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: 561092 ave 561092 max 561092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561092 Ave neighs/atom = 140.273 Neighbor list builds = 0 Dangerous builds = 0 59323.756983817 LAMMPS calculation completed