LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.09774 4.09774 4.09774 Created orthogonal box = (0 0 0) to (40.9774 40.9774 40.9774) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00109792 secs Initial system volume: 68807.2911565472 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 = 8.98338 ghost atom cutoff = 8.98338 binsize = 4.49169, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.98338 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11139.763 -11139.763 -11291.296 -11291.296 293.15 293.15 68807.291 68807.291 2352.2475 2352.2475 1000 -10975.139 -10975.139 -11133.105 -11133.105 305.59655 305.59655 69619.863 69619.863 -876.26576 -876.26576 Loop time of 35.856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.410 ns/day, 9.960 hours/ns, 27.889 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.242 | 35.242 | 35.242 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1785 | 0.1785 | 0.1785 | 0.0 | 0.50 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39496 | 0.39496 | 0.39496 | 0.0 | 1.10 Other | | 0.04012 | | | 0.11 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10975.139 -10975.139 -11133.105 -11133.105 305.59655 305.59655 69619.863 69619.863 -876.26576 -876.26576 2000 -10990.095 -10990.095 -11138.343 -11138.343 286.79562 286.79562 69569.224 69569.224 -555.08733 -555.08733 Loop time of 29.1006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.084 hours/ns, 34.364 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.558 | 28.558 | 28.558 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13628 | 0.13628 | 0.13628 | 0.0 | 0.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.36636 | 0.36636 | 0.36636 | 0.0 | 1.26 Other | | 0.03991 | | | 0.14 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: 704868 ave 704868 max 704868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704868 Ave neighs/atom = 176.217 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10990.095 -10990.095 -11138.343 -11138.343 286.79562 286.79562 69569.224 69569.224 -555.08733 -555.08733 3000 -10982.643 -10982.643 -11138.988 -11138.988 302.45974 302.45974 69551.596 69551.596 -208.80498 -208.80498 Loop time of 32.8351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.121 hours/ns, 30.455 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.22 | 32.22 | 32.22 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090265 | 0.090265 | 0.090265 | 0.0 | 0.27 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.41408 | 0.41408 | 0.41408 | 0.0 | 1.26 Other | | 0.1107 | | | 0.34 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: 704892 ave 704892 max 704892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704892 Ave neighs/atom = 176.223 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10982.643 -10982.643 -11138.988 -11138.988 302.45974 302.45974 69551.596 69551.596 -208.80498 -208.80498 4000 -10984.553 -10984.553 -11137.585 -11137.585 296.05008 296.05008 69517.581 69517.581 253.42113 253.42113 Loop time of 26.667 on 1 procs for 1000 steps with 4000 atoms Performance: 3.240 ns/day, 7.407 hours/ns, 37.500 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.166 | 26.166 | 26.166 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.41 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.33801 | 0.33801 | 0.33801 | 0.0 | 1.27 Other | | 0.05283 | | | 0.20 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: 704944 ave 704944 max 704944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704944 Ave neighs/atom = 176.236 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) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10984.553 -10984.553 -11137.585 -11137.585 296.05008 296.05008 69517.581 69517.581 253.42113 253.42113 5000 -10987.131 -10987.131 -11137.241 -11137.241 290.39862 290.39862 69566.247 69566.247 -498.04439 -498.04439 Loop time of 37.226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.321 ns/day, 10.341 hours/ns, 26.863 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.381 | 36.381 | 36.381 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17826 | 0.17826 | 0.17826 | 0.0 | 0.48 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.59362 | 0.59362 | 0.59362 | 0.0 | 1.59 Other | | 0.07259 | | | 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: 705058 ave 705058 max 705058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705058 Ave neighs/atom = 176.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.562519292884, Press = -287.785405297958 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10987.131 -10987.131 -11137.241 -11137.241 290.39862 290.39862 69566.247 69566.247 -498.04439 -498.04439 6000 -10983.853 -10983.853 -11137.723 -11137.723 297.67285 297.67285 69555.355 69555.355 -270.35461 -270.35461 Loop time of 26.5072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.363 hours/ns, 37.726 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.923 | 25.923 | 25.923 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10593 | 0.10593 | 0.10593 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.44214 | 0.44214 | 0.44214 | 0.0 | 1.67 Other | | 0.0357 | | | 0.13 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: 704992 ave 704992 max 704992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704992 Ave neighs/atom = 176.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.56202851765, Press = 15.6241035530812 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10983.853 -10983.853 -11137.723 -11137.723 297.67285 297.67285 69555.355 69555.355 -270.35461 -270.35461 7000 -10986.147 -10986.147 -11138.239 -11138.239 294.23086 294.23086 69427.958 69427.958 1490.8733 1490.8733 Loop time of 33.5003 on 1 procs for 1000 steps with 4000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.851 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.72 | 32.72 | 32.72 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17458 | 0.17458 | 0.17458 | 0.0 | 0.52 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.54081 | 0.54081 | 0.54081 | 0.0 | 1.61 Other | | 0.06533 | | | 0.20 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: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002448405001, Press = -7.95276537350867 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10986.147 -10986.147 -11138.239 -11138.239 294.23086 294.23086 69427.958 69427.958 1490.8733 1490.8733 8000 -10987.673 -10987.673 -11136.762 -11136.762 288.4227 288.4227 69597.013 69597.013 -892.06819 -892.06819 Loop time of 27.6801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.127 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.217 | 27.217 | 27.217 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11443 | 0.11443 | 0.11443 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.32176 | 0.32176 | 0.32176 | 0.0 | 1.16 Other | | 0.02711 | | | 0.10 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: 705274 ave 705274 max 705274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705274 Ave neighs/atom = 176.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.08184414992, Press = -14.3658692317022 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10987.673 -10987.673 -11136.762 -11136.762 288.4227 288.4227 69597.013 69597.013 -892.06819 -892.06819 9000 -10982.835 -10982.835 -11136.091 -11136.091 296.48452 296.48452 69569.452 69569.452 -430.45995 -430.45995 Loop time of 29.9482 on 1 procs for 1000 steps with 4000 atoms Performance: 2.885 ns/day, 8.319 hours/ns, 33.391 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.337 | 29.337 | 29.337 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11473 | 0.11473 | 0.11473 | 0.0 | 0.38 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.4694 | 0.4694 | 0.4694 | 0.0 | 1.57 Other | | 0.02699 | | | 0.09 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: 704984 ave 704984 max 704984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704984 Ave neighs/atom = 176.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005539129578, Press = 3.81183047068503 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10982.835 -10982.835 -11136.091 -11136.091 296.48452 296.48452 69569.452 69569.452 -430.45995 -430.45995 10000 -10983.277 -10983.277 -11137.251 -11137.251 297.87337 297.87337 69517.201 69517.201 291.7981 291.7981 Loop time of 28.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.923 hours/ns, 35.058 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.762 | 27.762 | 27.762 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.48 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.53801 | 0.53801 | 0.53801 | 0.0 | 1.89 Other | | 0.08715 | | | 0.31 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: 704888 ave 704888 max 704888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704888 Ave neighs/atom = 176.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43584154568, Press = -2.72937132051889 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10983.277 -10983.277 -11137.251 -11137.251 297.87337 297.87337 69517.201 69517.201 291.7981 291.7981 11000 -10986.827 -10986.827 -11135.763 -11135.763 288.12611 288.12611 69551.607 69551.607 -205.69897 -205.69897 Loop time of 23.9144 on 1 procs for 1000 steps with 4000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.816 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.419 | 23.419 | 23.419 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084768 | 0.084768 | 0.084768 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.38363 | 0.38363 | 0.38363 | 0.0 | 1.60 Other | | 0.02679 | | | 0.11 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: 705012 ave 705012 max 705012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705012 Ave neighs/atom = 176.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.408989942521, Press = -2.04210351836226 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10986.827 -10986.827 -11135.763 -11135.763 288.12611 288.12611 69551.607 69551.607 -205.69897 -205.69897 12000 -10978.725 -10978.725 -11132.269 -11132.269 297.04075 297.04075 69525.493 69525.493 441.73027 441.73027 Loop time of 21.6797 on 1 procs for 1000 steps with 4000 atoms Performance: 3.985 ns/day, 6.022 hours/ns, 46.126 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.226 | 21.226 | 21.226 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082856 | 0.082856 | 0.082856 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.34397 | 0.34397 | 0.34397 | 0.0 | 1.59 Other | | 0.02631 | | | 0.12 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: 704918 ave 704918 max 704918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704918 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.577147762937, Press = 0.0782661157160992 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10978.725 -10978.725 -11132.269 -11132.269 297.04075 297.04075 69525.493 69525.493 441.73027 441.73027 13000 -10986.816 -10986.816 -11136.515 -11136.515 289.60329 289.60329 69516.769 69516.769 264.85675 264.85675 Loop time of 23.5293 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.536 hours/ns, 42.500 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 | 23.035 | 23.035 | 23.035 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.54 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.34034 | 0.34034 | 0.34034 | 0.0 | 1.45 Other | | 0.0273 | | | 0.12 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: 705030 ave 705030 max 705030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705030 Ave neighs/atom = 176.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.598401135715, Press = -5.43029559337823 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10986.816 -10986.816 -11136.515 -11136.515 289.60329 289.60329 69516.769 69516.769 264.85675 264.85675 14000 -10989.181 -10989.181 -11140.965 -11140.965 293.63692 293.63692 69615.698 69615.698 -1335.7001 -1335.7001 Loop time of 26.2677 on 1 procs for 1000 steps with 4000 atoms Performance: 3.289 ns/day, 7.297 hours/ns, 38.070 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.767 | 25.767 | 25.767 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14264 | 0.14264 | 0.14264 | 0.0 | 0.54 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33049 | 0.33049 | 0.33049 | 0.0 | 1.26 Other | | 0.02769 | | | 0.11 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: 704964 ave 704964 max 704964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704964 Ave neighs/atom = 176.241 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.511975167687, Press = 0.359212397506304 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10989.181 -10989.181 -11140.965 -11140.965 293.63692 293.63692 69615.698 69615.698 -1335.7001 -1335.7001 15000 -10981.912 -10981.912 -11137.291 -11137.291 300.59114 300.59114 69486.724 69486.724 735.69374 735.69374 Loop time of 20.501 on 1 procs for 1000 steps with 4000 atoms Performance: 4.214 ns/day, 5.695 hours/ns, 48.778 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.086 | 20.086 | 20.086 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097629 | 0.097629 | 0.097629 | 0.0 | 0.48 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.28982 | 0.28982 | 0.28982 | 0.0 | 1.41 Other | | 0.02726 | | | 0.13 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: 704774 ave 704774 max 704774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704774 Ave neighs/atom = 176.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507732748203, Press = 1.36249234484815 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10981.912 -10981.912 -11137.291 -11137.291 300.59114 300.59114 69486.724 69486.724 735.69374 735.69374 16000 -10986.453 -10986.453 -11135.305 -11135.305 287.96467 287.96467 69536.14 69536.14 61.052295 61.052295 Loop time of 22.2442 on 1 procs for 1000 steps with 4000 atoms Performance: 3.884 ns/day, 6.179 hours/ns, 44.955 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071831 | 0.071831 | 0.071831 | 0.0 | 0.32 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.34475 | 0.34475 | 0.34475 | 0.0 | 1.55 Other | | 0.05232 | | | 0.24 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: 704958 ave 704958 max 704958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704958 Ave neighs/atom = 176.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.588260550985, Press = -3.4477764622512 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10986.453 -10986.453 -11135.305 -11135.305 287.96467 287.96467 69536.14 69536.14 61.052295 61.052295 17000 -10983.713 -10983.713 -11134.991 -11134.991 292.65603 292.65603 69569.956 69569.956 -385.5717 -385.5717 Loop time of 19.3963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.454 ns/day, 5.388 hours/ns, 51.556 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.004 | 19.004 | | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082726 | 0.082726 | 0.082726 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 1.38 Other | | 0.05745 | | | 0.23 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: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417959868368, Press = 0.601410205127444 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10946.122 -10946.122 -11115.905 -11115.905 328.45688 328.45688 69684.495 69684.495 -698.47391 -698.47391 18000 -10938.174 -10938.174 -11112.93 -11112.93 338.07822 338.07822 69584.821 69584.821 945.61936 945.61936 Loop time of 19.5171 on 1 procs for 1000 steps with 4000 atoms Performance: 4.427 ns/day, 5.421 hours/ns, 51.237 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.13 | 19.13 | 19.13 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092538 | 0.092538 | 0.092538 | 0.0 | 0.47 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.25501 | 0.25501 | 0.25501 | 0.0 | 1.31 Other | | 0.03991 | | | 0.20 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: 704724 ave 704724 max 704724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704724 Ave neighs/atom = 176.181 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.423918316994, Press = 2.83920454510563 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10938.174 -10938.174 -11112.93 -11112.93 338.07822 338.07822 69584.821 69584.821 945.61936 945.61936 19000 -10946.057 -10946.057 -11116.389 -11116.389 329.5178 329.5178 69629.102 69629.102 69.734528 69.734528 Loop time of 20.5534 on 1 procs for 1000 steps with 4000 atoms Performance: 4.204 ns/day, 5.709 hours/ns, 48.654 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.122 | 20.122 | 20.122 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10899 | 0.10899 | 0.10899 | 0.0 | 0.53 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28246 | 0.28246 | 0.28246 | 0.0 | 1.37 Other | | 0.03978 | | | 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: 705040 ave 705040 max 705040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705040 Ave neighs/atom = 176.26 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464588915713, Press = 4.60010095471845 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10946.057 -10946.057 -11116.389 -11116.389 329.5178 329.5178 69629.102 69629.102 69.734528 69.734528 20000 -10943.211 -10943.211 -11114.864 -11114.864 332.07621 332.07621 69694.183 69694.183 -748.11449 -748.11449 Loop time of 23.7205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.589 hours/ns, 42.158 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.133 | 23.133 | 23.133 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17787 | 0.17787 | 0.17787 | 0.0 | 0.75 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.32515 | 0.32515 | 0.32515 | 0.0 | 1.37 Other | | 0.08491 | | | 0.36 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: 704788 ave 704788 max 704788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704788 Ave neighs/atom = 176.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437214225199, Press = 1.7771200217799 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10943.211 -10943.211 -11114.864 -11114.864 332.07621 332.07621 69694.183 69694.183 -748.11449 -748.11449 21000 -10941.856 -10941.856 -11115.025 -11115.025 335.00711 335.00711 69605.942 69605.942 513.21781 513.21781 Loop time of 19.3748 on 1 procs for 1000 steps with 4000 atoms Performance: 4.459 ns/day, 5.382 hours/ns, 51.613 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.008 | 19.008 | 19.008 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072165 | 0.072165 | 0.072165 | 0.0 | 0.37 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.267 | 0.267 | 0.267 | 0.0 | 1.38 Other | | 0.02764 | | | 0.14 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: 704546 ave 704546 max 704546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704546 Ave neighs/atom = 176.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444985753029, Press = 1.09322329771061 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10941.856 -10941.856 -11115.025 -11115.025 335.00711 335.00711 69605.942 69605.942 513.21781 513.21781 22000 -10949.034 -10949.034 -11118.719 -11118.719 328.26749 328.26749 69567.963 69567.963 816.1183 816.1183 Loop time of 19.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 4.479 ns/day, 5.358 hours/ns, 51.841 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 | 18.879 | 18.879 | 18.879 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10403 | 0.10403 | 0.10403 | 0.0 | 0.54 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27997 | 0.27997 | 0.27997 | 0.0 | 1.45 Other | | 0.02648 | | | 0.14 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: 704918 ave 704918 max 704918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704918 Ave neighs/atom = 176.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.378643738934, Press = 4.45140247015816 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10949.034 -10949.034 -11118.719 -11118.719 328.26749 328.26749 69567.963 69567.963 816.1183 816.1183 23000 -10941.733 -10941.733 -11115.766 -11115.766 336.67804 336.67804 69757.901 69757.901 -1653.1341 -1653.1341 Loop time of 22.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 3.890 ns/day, 6.169 hours/ns, 45.024 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 | 21.732 | 21.732 | 21.732 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12321 | 0.12321 | 0.12321 | 0.0 | 0.55 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.31509 | 0.31509 | 0.31509 | 0.0 | 1.42 Other | | 0.04001 | | | 0.18 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: 705096 ave 705096 max 705096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705096 Ave neighs/atom = 176.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.314378043778, Press = 3.76488993062949 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10941.733 -10941.733 -11115.766 -11115.766 336.67804 336.67804 69757.901 69757.901 -1653.1341 -1653.1341 24000 -10943.303 -10943.303 -11117.709 -11117.709 337.40039 337.40039 69655.631 69655.631 -295.4092 -295.4092 Loop time of 25.2753 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.021 hours/ns, 39.564 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.794 | 24.794 | 24.794 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098483 | 0.098483 | 0.098483 | 0.0 | 0.39 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.35644 | 0.35644 | 0.35644 | 0.0 | 1.41 Other | | 0.02658 | | | 0.11 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: 704434 ave 704434 max 704434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704434 Ave neighs/atom = 176.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.329282698369, Press = 0.692983225190774 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10943.303 -10943.303 -11117.709 -11117.709 337.40039 337.40039 69655.631 69655.631 -295.4092 -295.4092 25000 -10945.931 -10945.931 -11118.808 -11118.808 334.44133 334.44133 69603.156 69603.156 355.44333 355.44333 Loop time of 19.5932 on 1 procs for 1000 steps with 4000 atoms Performance: 4.410 ns/day, 5.443 hours/ns, 51.038 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.243 | 19.243 | 19.243 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070993 | 0.070993 | 0.070993 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2423 | 0.2423 | 0.2423 | 0.0 | 1.24 Other | | 0.03679 | | | 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: 704732 ave 704732 max 704732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704732 Ave neighs/atom = 176.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295628261707, Press = 2.22978472873975 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10945.931 -10945.931 -11118.808 -11118.808 334.44133 334.44133 69603.156 69603.156 355.44333 355.44333 26000 -10940.629 -10940.629 -11115.294 -11115.294 337.9014 337.9014 69662.702 69662.702 -264.85924 -264.85924 Loop time of 20.2124 on 1 procs for 1000 steps with 4000 atoms Performance: 4.275 ns/day, 5.615 hours/ns, 49.475 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.786 | 19.786 | 19.786 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10768 | 0.10768 | 0.10768 | 0.0 | 0.53 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.29208 | 0.29208 | 0.29208 | 0.0 | 1.45 Other | | 0.02665 | | | 0.13 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: 704890 ave 704890 max 704890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704890 Ave neighs/atom = 176.222 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.298180609737, Press = 2.22656600493185 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10940.629 -10940.629 -11115.294 -11115.294 337.9014 337.9014 69662.702 69662.702 -264.85924 -264.85 276.21355 276.21355 27000 -10990.167 -10990.167 -11139.427 -11139.427 288.75401 288.75401 69486.382 69486.382 532.33617 532.33617 Loop time of 20.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 4.185 ns/day, 5.734 hours/ns, 48.441 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.168 | 20.168 | 20.168 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092552 | 0.092552 | 0.092552 | 0.0 | 0.45 Output | 0.00015402 | 0.00015402 | 0.00015402 | 0.0 | 0.00 Modify | 0.35574 | 0.35574 | 0.35574 | 0.0 | 1.72 Other | | 0.02686 | | | 0.13 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: 705026 ave 705026 max 705026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705026 Ave neighs/atom = 176.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.400895164165, Press = -1.25178161775943 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10990.167 -10990.167 -11139.427 -11139.427 288.75401 288.75401 69486.382 69486.382 532.33617 532.33617 28000 -10983.322 -10983.322 -11137.76 -11137.76 298.76968 298.76968 69658.483 69658.483 -1729.2134 -1729.2134 Loop time of 22.9249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.769 ns/day, 6.368 hours/ns, 43.621 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.473 | 22.473 | 22.473 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11498 | 0.11498 | 0.11498 | 0.0 | 0.50 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29627 | 0.29627 | 0.29627 | 0.0 | 1.29 Other | | 0.04036 | | | 0.18 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: 704908 ave 704908 max 704908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704908 Ave neighs/atom = 176.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.343994228043, Press = -0.614987454457385 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10983.322 -10983.322 -11137.76 -11137.76 298.76968 298.76968 69658.483 69658.483 -1729.2134 -1729.2134 29000 -10987.756 -10987.756 -11138.056 -11138.056 290.76561 290.76561 69453.352 69453.352 1117.7956 1117.7956 Loop time of 22.3759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.861 ns/day, 6.216 hours/ns, 44.691 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.974 | 21.974 | 21.974 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.48 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 1.20 Other | | 0.02698 | | | 0.12 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: 704532 ave 704532 max 704532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704532 Ave neighs/atom = 176.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.293423804498, Press = 0.96327299164228 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10987.756 -10987.756 -11138.056 -11138.056 290.76561 290.76561 69453.352 69453.352 1117.7956 1117.7956 30000 -10987.03 -10987.03 -11134.286 -11134.286 284.87767 284.87767 69537.102 69537.102 49.953618 49.953618 Loop time of 21.7514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.042 hours/ns, 45.974 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.271 | 21.271 | 21.271 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082187 | 0.082187 | 0.082187 | 0.0 | 0.38 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.34938 | 0.34938 | 0.34938 | 0.0 | 1.61 Other | | 0.04835 | | | 0.22 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: 705116 ave 705116 max 705116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705116 Ave neighs/atom = 176.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.283202408693, Press = -1.338320317389 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10987.03 -10987.03 -11134.286 -11134.286 284.87767 284.87767 69537.102 69537.102 49.953618 49.953618 31000 -10984.803 -10984.803 -11136.695 -11136.695 293.84611 293.84611 69555.656 69555.656 -249.97565 -249.97565 Loop time of 21.5746 on 1 procs for 1000 steps with 4000 atoms Performance: 4.005 ns/day, 5.993 hours/ns, 46.351 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.123 | 21.123 | 21.123 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086724 | 0.086724 | 0.086724 | 0.0 | 0.40 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33258 | 0.33258 | 0.33258 | 0.0 | 1.54 Other | | 0.03268 | | | 0.15 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: 705056 ave 705056 max 705056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705056 Ave neighs/atom = 176.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277672199273, Press = -0.328686947564356 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memorax) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10944.024 -10944.024 -11116.769 -11116.769 334.18825 334.18825 69620.717 69620.717 193.70761 193.70761 32000 -10933.906 -10933.906 -11113.49 -11113.49 347.41876 347.41876 69603.557 69603.557 768.24498 768.24498 Loop time of 22.6759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.810 ns/day, 6.299 hours/ns, 44.100 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.168 | 22.168 | 22.168 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.50 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.36761 | 0.36761 | 0.36761 | 0.0 | 1.62 Other | | 0.02785 | | | 0.12 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: 704998 ave 704998 max 704998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704998 Ave neighs/atom = 176.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.521744880275, Press = 2.1111784117597 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10933.906 -10933.906 -11113.49 -11113.49 347.41876 347.41876 69603.557 69603.557 768.24498 768.24498 33000 -10945.301 -10945.301 -11117.383 -11117.383 332.90374 332.90374 69656.122 69656.122 -317.74967 -317.74967 Loop time of 18.6219 on 1 procs for 1000 steps with 4000 atoms Performance: 4.640 ns/day, 5.173 hours/ns, 53.700 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.22 | 18.22 | 18.22 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086212 | 0.086212 | 0.086212 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2878 | 0.2878 | 0.2878 | 0.0 | 1.55 Other | | 0.02756 | | | 0.15 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: 705006 ave 705006 max 705006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705006 Ave neighs/atom = 176.251 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.577670959136, Press = 1.86349124626576 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10945.301 -10945.301 -11117.383 -11117.383 332.90374 332.90374 69656.122 69656.122 -317.74967 -317.74967 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 Loop time of 17.6702 on 1 procs for 1000 steps with 4000 atoms Performance: 4.890 ns/day, 4.908 hours/ns, 56.593 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070453 | 0.070453 | 0.070453 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24422 | 0.24422 | 0.24422 | 0.0 | 1.38 Other | | 0.0265 | | | 0.15 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: 704838 ave 704838 max 704838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704838 Ave neighs/atom = 176.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.564791256536, Press = 1.35463300183732 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10941.365 -10941.365 -11112.168 -11112.168 330.43007 330.43007 69668.044 69668.044 -238.67432 -238.67432 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 Loop time of 16.2368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.321 ns/day, 4.510 hours/ns, 61.589 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.909 | 15.909 | 15.909 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070739 | 0.070739 | 0.070739 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.42 Other | | 0.02679 | | | 0.16 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: 704696 ave 704696 max 704696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704696 Ave neighs/atom = 176.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.610106093599, Press = 0.748453992342483 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10946.692 -10946.692 -11114.878 -11114.878 325.36688 325.36688 69617.371 69617.371 301.21981 301.21981 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 Loop time of 16.3646 on 1 procs for 1000 steps with 4000 atoms Performance: 5.280 ns/day, 4.546 hours/ns, 61.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070181 | 0.070181 | 0.070181 | 0.0 | 0.43 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.23066 | 0.23066 | 0.23066 | 0.0 | 1.41 Other | | 0.02683 | | | 0.16 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: 704878 ave 704878 max 704878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704878 Ave neighs/atom = 176.22 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.558665681023, Press = 2.08100924966955 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10941.971 -10941.971 -11116.694 -11116.694 338.01208 338.01208 69532.348 69532.348 1504.1851 1504.1851 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 Loop time of 16.1268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.358 ns/day, 4.480 hours/ns, 62.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.802 | 15.802 | 15.802 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070624 | 0.070624 | 0.070624 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.2276 | 0.2276 | 0.2276 | 0.0 | 1.41 Other | | 0.02651 | | | 0.16 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: 705276 ave 705276 max 705276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705276 Ave neighs/atom = 176.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531484276633, Press = 2.26969257945998 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10944.519 -10944.519 -11116.938 -11116.938 333.55538 333.55538 69717.285 69717.285 -1177.9542 -1177.9542 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 Loop time of 16.1648 on 1 procs for 1000 steps with 4000 atoms Performance: 5.345 ns/day, 4.490 hours/ns, 61.863 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.836 | 15.836 | 15.836 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06983 | 0.06983 | 0.06983 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.232 | 0.232 | 0.232 | 0.0 | 1.44 Other | | 0.02674 | | | 0.17 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: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.575924198851, Press = 0.332459659616855 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10936.122 -10936.122 -11113.585 -11113.585 343.31413 343.31413 69699.877 69699.877 -700.67683 -700.67683 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 Loop time of 16.2246 on 1 procs for 1000 steps with 4000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.899 | 15.899 | 15.899 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070002 | 0.070002 | 0.070002 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22894 | 0.22894 | 0.22894 | 0.0 | 1.41 Other | | 0.02677 | | | 0.16 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: 704568 ave 704568 max 704568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704568 Ave neighs/atom = 176.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.616499976656, Press = 0.90958992296635 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10944.087 -10944.087 -11117.622 -11117.622 335.71548 335.71548 69588.463 69588.463 620.31066 620.31066 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 Loop time of 16.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 5.083 ns/day, 4.721 hours/ns, 58.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.661 | 16.661 | 16.661 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071894 | 0.071894 | 0.071894 | 0.0 | 0.42 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.23531 | 0.23531 | 0.23531 | 0.0 | 1.38 Other | | 0.02767 | | | 0.16 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: 704900 ave 704900 max 704900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704900 Ave neighs/atom = 176.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.6221641692, Press = 1.65645655350629 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10940.862 -10940.862 -11113.946 -11113.946 334.84279 334.84279 69629.636 69629.636 244.85993 244.85993 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 Loop time of 16.4401 on 1 procs for 1000 steps with 4000 atoms Performance: 5.255 ns/day, 4.567 hours/ns, 60.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070745 | 0.070745 | 0.070745 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23047 | 0.23047 | 0.23047 | 0.0 | 1.40 Other | | 0.0271 | | | 0.16 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: 704924 ave 704924 max 704924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704924 Ave neighs/atom = 176.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578399385455, Press = 1.20352877226221 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10952.917 -10952.917 -11117.825 -11117.825 319.0261 319.0261 69652.702 69652.702 -425.78768 -425.78768 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 Loop time of 16.2268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.325 ns/day, 4.507 hours/ns, 61.626 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.901 | 15.901 | 15.901 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070232 | 0.070232 | 0.070232 | 0.0 | 0.43 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.22914 | 0.22914 | 0.22914 | 0.0 | 1.41 Other | | 0.02657 | | | 0.16 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: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.505026553119, Press = -0.101674017873228 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10943.901 -10943.901 -11115.466 -11115.466 331.90487 331.90487 69701.677 69701.677 -871.01298 -871.01298 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 Loop time of 16.1702 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.842 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.844 | 15.844 | 15.844 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069973 | 0.069973 | 0.069973 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.229 | 0.229 | 0.229 | 0.0 | 1.42 Other | | 0.02672 | | | 0.17 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: 704542 ave 704542 max 704542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704542 Ave neighs/atom = 176.136 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.48292528504, Press = 0.592462828128693 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10943.779 -10943.779 -11115.145 -11115.145 331.51901 331.51901 69521.283 69521.283 1678.3004 1678.3004 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 Loop time of 16.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 5.228 ns/day, 4.591 hours/ns, 60.510 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.196 | 16.196 | 16.196 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070934 | 0.070934 | 0.070934 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.23133 | 0.23133 | 0.23133 | 0.0 | 1.40 Other | | 0.02736 | | | 0.17 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: 705280 ave 705280 max 705280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705280 Ave neighs/atom = 176.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.440363080664, Press = 1.76361207621058 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10944.582 -10944.582 -11117.389 -11117.389 334.30582 334.30582 69631.408 69631.408 34.790398 34.790398 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 Loop time of 16.215 on 1 procs for 1000 steps with 4000 atoms Performance: 5.328 ns/day, 4.504 hours/ns, 61.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.89 | 15.89 | 15.89 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069819 | 0.069819 | 0.069819 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22851 | 0.22851 | 0.22851 | 0.0 | 1.41 Other | | 0.02668 | | | 0.16 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: 704798 ave 704798 max 704798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704798 Ave neighs/atom = 176.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405273050509, Press = 0.764040330236903 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10943.736 -10943.736 -11114.507 -11114.507 330.3676 330.3676 69677.529 69677.529 -491.73589 -491.73589 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 Loop time of 16.317 on 1 procs for 1000 steps with 4000 atoms Performance: 5.295 ns/day, 4.532 hours/ns, 61.286 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.991 | 15.991 | 15.991 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069843 | 0.069843 | 0.069843 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22943 | 0.22943 | 0.22943 | 0.0 | 1.41 Other | | 0.02687 | | | 0.16 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: 704672 ave 704672 max 704672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704672 Ave neighs/atom = 176.168 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337572665071, Press = 0.789431296191437 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10946.264 -10946.264 -11116.342 -11116.342 329.02681 329.02681 69602.346 69602.346 439.42037 439.42037 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 Loop time of 16.1963 on 1 procs for 1000 steps with 4000 atoms Performance: 5.335 ns/day, 4.499 hours/ns, 61.742 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.872 | 15.872 | 15.872 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069728 | 0.069728 | 0.069728 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22778 | 0.22778 | 0.22778 | 0.0 | 1.41 Other | | 0.0268 | | | 0.17 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: 704990 ave 704990 max 704990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704990 Ave neighs/atom = 176.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.338646281995, Press = 1.4529620449501 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10943.546 -10943.546 -11115.434 -11115.434 332.52904 332.52904 69607.95 69607.95 472.25187 472.25187 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 Loop time of 16.1935 on 1 procs for 1000 steps with 4000 atoms Performance: 5.335 ns/day, 4.498 hours/ns, 61.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.869 | 15.869 | 15.869 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069564 | 0.069564 | 0.069564 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22828 | 0.22828 | 0.22828 | 0.0 | 1.41 Other | | 0.02657 | | | 0.16 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: 704816 ave 704816 max 704816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704816 Ave neighs/atom = 176.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.344805556845, Press = 1.43746270816389 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10937.807 -10937.807 -11112.796 -11112.796 338.52774 338.52774 69775.199 69775.199 -1730.3346 -1730.3346 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 Loop time of 16.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.239 ns/day, 4.581 hours/ns, 60.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.163 | 16.163 | 16.163 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070719 | 0.070719 | 0.070719 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23154 | 0.23154 | 0.23154 | 0.0 | 1.40 Other | | 0.02682 | | | 0.16 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: 704316 ave 704316 max 704316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704316 Ave neighs/atom = 176.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415173528755, Press = -0.167763495404104 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10940.596 -10940.596 -11116.227 -11116.227 339.7706 339.7706 69656.184 69656.184 -189.72859 -189.72859 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 Loop time of 16.3823 on 1 procs for 1000 steps with 4000 atoms Performance: 5.274 ns/day, 4.551 hours/ns, 61.042 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.054 | 16.054 | 16.054 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070585 | 0.070585 | 0.070585 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23059 | 0.23059 | 0.23059 | 0.0 | 1.41 Other | | 0.02688 | | | 0.16 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: 704796 ave 704796 max 704796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704796 Ave neighs/atom = 176.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.358256550693, Press = 1.11157829390238 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10944.176 -10944.176 -11116.949 -11116.949 334.24129 334.24129 69573.324 69573.324 866.1837 866.1837 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 Loop time of 16.0742 on 1 procs for 1000 steps with 4000 atoms Performance: 5.375 ns/day, 4.465 hours/ns, 62.211 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069595 | 0.069595 | 0.069595 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22782 | 0.22782 | 0.22782 | 0.0 | 1.42 Other | | 0.02645 | | | 0.16 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: 705158 ave 705158 max 705158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705158 Ave neighs/atom = 176.29 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.337773133304, Press = 1.09175822679469 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10943.802 -10943.802 -11118.169 -11118.169 337.3253 337.3253 69656.756 69656.756 -342.14398 -342.14398 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 Loop time of 16.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 5.236 ns/day, 4.583 hours/ns, 60.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.172 | 16.172 | 16.172 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070528 | 0.070528 | 0.070528 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23095 | 0.23095 | 0.23095 | 0.0 | 1.40 Other | | 0.02701 | | | 0.16 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: 704718 ave 704718 max 704718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704718 Ave neighs/atom = 176.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.330601580866, Press = 0.740397278563704 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10943.306 -10943.306 -11110.714 -11110.714 323.86216 323.86216 69656.455 69656.455 -31.084707 -31.084707 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 Loop time of 16.3053 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.330 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.976 | 15.976 | 15.976 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070207 | 0.070207 | 0.070207 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23207 | 0.23207 | 0.23207 | 0.0 | 1.42 Other | | 0.02683 | | | 0.16 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: 704946 ave 704946 max 704946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704946 Ave neighs/atom = 176.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286684220596, Press = 0.478580196975112 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10951.053 -10951.053 -11118.622 -11118.622 324.17389 324.17389 69599.046 69599.046 350.34717 350.34717 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 Loop time of 16.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.475 hours/ns, 62.079 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.785 | 15.785 | 15.785 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069383 | 0.069383 | 0.069383 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22825 | 0.22825 | 0.22825 | 0.0 | 1.42 Other | | 0.02622 | | | 0.16 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: 704896 ave 704896 max 704896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704896 Ave neighs/atom = 176.224 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.253889491405, Press = 1.41013647041188 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10941.902 -10941.902 -11117.903 -11117.903 340.48614 340.48614 69542.978 69542.978 1290.8294 1290.8294 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 Loop time of 16.2062 on 1 procs for 1000 steps with 4000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.705 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.882 | 15.882 | 15.882 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069653 | 0.069653 | 0.069653 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.22739 | 0.22739 | 0.22739 | 0.0 | 1.40 Other | | 0.02669 | | | 0.16 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: 705204 ave 705204 max 705204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705204 Ave neighs/atom = 176.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.240221225388, Press = 1.54900424354465 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10945.646 -10945.646 -11115.45 -11115.45 328.4968 328.4968 69696.606 69696.606 -865.32449 -865.32449 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 Loop time of 16.309 on 1 procs for 1000 steps with 4000 atoms Performance: 5.298 ns/day, 4.530 hours/ns, 61.316 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.983 | 15.983 | 15.983 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069863 | 0.069863 | 0.069863 | 0.0 | 0.43 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.22937 | 0.22937 | 0.22937 | 0.0 | 1.41 Other | | 0.02691 | | | 0.16 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: 704658 ave 704658 max 704658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704658 Ave neighs/atom = 176.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.248408908397, Press = 0.439792872286688 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10940.642 -10940.642 -11114.522 -11114.522 336.38173 336.38173 69703.388 69703.388 -804.20955 -804.20955 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 Loop time of 16.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 5.275 ns/day, 4.550 hours/ns, 61.049 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.051 | 16.051 | 16.051 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071 | 0.071 | 0.071 | 0.0 | 0.43 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23167 | 0.23167 | 0.23167 | 0.0 | 1.41 Other | | 0.02705 | | | 0.17 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: 704564 ave 704564 max 704564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704564 Ave neighs/atom = 176.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.235534441549, Press = 0.739695253201919 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10946.244 -10946.244 -11120.433 -11120.433 336.9807 336.9807 69611.138 69611.138 155.27743 155.27743 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 Loop time of 15.8604 on 1 procs for 1000 steps with 4000 atoms Performance: 5.448 ns/day, 4.406 hours/ns, 63.050 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.541 | 15.541 | 15.541 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069203 | 0.069203 | 0.069203 | 0.0 | 0.44 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22442 | 0.22442 | 0.22442 | 0.0 | 1.41 Other | | 0.02572 | | | 0.16 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: 704910 ave 704910 max 704910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704910 Ave neighs/atom = 176.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.246259163966, Press = 0.854212858861873 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10940.033 -10940.033 -11115.15 -11115.15 338.77588 338.77588 69618.675 69618.675 358.50394 358.50394 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 Loop time of 16.3718 on 1 procs for 1000 steps with 4000 atoms Performance: 5.277 ns/day, 4.548 hours/ns, 61.081 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.042 | 16.042 | 16.042 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070015 | 0.070015 | 0.070015 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 1.42 Other | | 0.02682 | | | 0.16 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: 704760 ave 704760 max 704760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704760 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.234082458796, Press = 1.05072544211527 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10939.559 -10939.559 -11115.088 -11115.088 339.57238 339.57238 69716.281 69716.281 -988.2383 -988.2383 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 Loop time of 16.1526 on 1 procs for 1000 steps with 4000 atoms Performance: 5.349 ns/day, 4.487 hours/ns, 61.909 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069666 | 0.069666 | 0.069666 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22813 | 0.22813 | 0.22813 | 0.0 | 1.41 Other | | 0.02661 | | | 0.16 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: 704386 ave 704386 max 704386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704386 Ave neighs/atom = 176.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.263049269744, Press = -0.383657012213711 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10944.266 -10944.266 -11116.12 -11116.12 332.46423 332.46423 69679.489 69679.489 -609.62242 -609.62242 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 Loop time of 16.1313 on 1 procs for 1000 steps with 4000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.991 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069519 | 0.069519 | 0.069519 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22603 | 0.22603 | 0.22603 | 0.0 | 1.40 Other | | 0.02619 | | | 0.16 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: 704762 ave 704762 max 704762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704762 Ave neighs/atom = 176.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.269096758022, Press = 0.664038093981975 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10943.691 -10943.691 -11117.599 -11117.599 336.43694 336.43694 69539 69539 1324.8919 1324.8919 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 Loop time of 15.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 5.419 ns/day, 4.429 hours/ns, 62.724 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068907 | 0.068907 | 0.068907 | 0.0 | 0.43 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.22615 | 0.22615 | 0.22615 | 0.0 | 1.42 Other | | 0.02618 | | | 0.16 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: 705196 ave 705196 max 705196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705196 Ave neighs/atom = 176.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.242536442642, Press = 1.04467272379212 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10941.974 -10941.974 -11113.72 -11113.72 332.254 332.254 69652.419 69652.419 -95.879319 -95.879319 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 Loop time of 16.1241 on 1 procs for 1000 steps with 4000 atoms Performance: 5.358 ns/day, 4.479 hours/ns, 62.019 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.797 | 15.797 | 15.797 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073701 | 0.073701 | 0.073701 | 0.0 | 0.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22721 | 0.22721 | 0.22721 | 0.0 | 1.41 Other | | 0.02658 | | | 0.16 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: 704772 ave 704772 max 704772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704772 Ave neighs/atom = 176.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.278365237582, Press = 0.385975764847452 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10942.816 -10942.816 -11115.565 -11115.565 334.19295 334.19295 69658.23 69658.23 -258.94562 -258.94562 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 Loop time of 15.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 5.414 ns/day, 4.433 hours/ns, 62.662 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.637 | 15.637 | 15.637 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068983 | 0.068983 | 0.068983 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22613 | 0.22613 | 0.22613 | 0.0 | 1.42 Other | | 0.02644 | | | 0.17 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: 704662 ave 704662 max 704662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704662 Ave neighs/atom = 176.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.281242542969, Press = 0.687196703781178 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10944.007 -10944.007 -11117.277 -11117.277 335.20267 335.20267 69585.636 69585.636 668.2769 668.2769 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 Loop time of 16.0464 on 1 procs for 1000 steps with 4000 atoms Performance: 5.384 ns/day, 4.457 hours/ns, 62.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.723 | 15.723 | 15.723 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069392 | 0.069392 | 0.069392 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22697 | 0.22697 | 0.22697 | 0.0 | 1.41 Other | | 0.02651 | | | 0.17 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: 705036 ave 705036 max 705036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705036 Ave neighs/atom = 176.259 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285404012809, Press = 1.72295002814231 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10947.303 -10947.303 -11116.651 -11116.651 327.61577 327.61577 69626.515 69626.515 91.808464 91.808464 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 Loop time of 16.0236 on 1 procs for 1000 steps with 4000 atoms Performance: 5.392 ns/day, 4.451 hours/ns, 62.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.697 | 15.697 | 15.697 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07384 | 0.07384 | 0.07384 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.22684 | 0.22684 | 0.22684 | 0.0 | 1.42 Other | | 0.02622 | | | 0.16 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: 705018 ave 705018 max 705018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705018 Ave neighs/atom = 176.255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.285940794634, Press = 0.519522612333404 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10938.884 -10938.884 -11114.858 -11114.858 340.43312 340.43312 69760.85 69760.85 -1630.7 -1630.7 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 Loop time of 16.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.497 hours/ns, 61.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.867 | 15.867 | 15.867 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069504 | 0.069504 | 0.069504 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22795 | 0.22795 | 0.22795 | 0.0 | 1.41 Other | | 0.02672 | | | 0.17 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: 704392 ave 704392 max 704392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704392 Ave neighs/atom = 176.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.280446613898, Press = 0.244093609494299 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10945.756 -10945.756 -11116.918 -11116.918 331.12363 331.12363 69616.698 69616.698 210.70551 210.70551 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 Loop time of 16.0547 on 1 procs for 1000 steps with 4000 atoms Performance: 5.382 ns/day, 4.460 hours/ns, 62.287 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.732 | 15.732 | 15.732 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069257 | 0.069257 | 0.069257 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.2275 | 0.2275 | 0.2275 | 0.0 | 1.42 Other | | 0.02628 | | | 0.16 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: 704844 ave 704844 max 704844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704844 Ave neighs/atom = 176.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271571157552, Press = 0.832463000612855 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10939.952 -10939.952 -11113.591 -11113.591 335.91598 335.91598 69619.126 69619.126 400.74372 400.74372 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 Loop time of 15.7058 on 1 procs for 1000 steps with 4000 atoms Performance: 5.501 ns/day, 4.363 hours/ns, 63.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.388 | 15.388 | 15.388 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068109 | 0.068109 | 0.068109 | 0.0 | 0.43 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.2234 | 0.2234 | 0.2234 | 0.0 | 1.42 Other | | 0.02601 | | | 0.17 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: 705064 ave 705064 max 705064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 705064 Ave neighs/atom = 176.266 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.257095947002, Press = 0.664324606994339 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.244 | 6.244 | 6.244 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10944.866 -10944.866 -11116.655 -11116.655 332.33615 332.33615 69673.057 69673.057 -562.02726 -562.02726 70000 -10939.554 -10939.554 -11113.14 -11113.14 335.81416 335.81416 69653.983 69653.983 -68.429537 -68.429537 Loop time of 16.0227 on 1 procs for 1000 steps with 4000 atoms Performance: 5.392 ns/day, 4.451 hours/ns, 62.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.701 | 15.701 | 15.701 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069329 | 0.069329 | 0.069329 | 0.0 | 0.43 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.22645 | 0.22645 | 0.22645 | 0.0 | 1.41 Other | | 0.02624 | | | 0.16 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: 704702 ave 704702 max 704702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704702 Ave neighs/atom = 176.175 Neighbor list builds = 0 Dangerous builds = 0 69640.4319908721 LAMMPS calculation completed