LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 0 0) to (35.1847 35.1847 35.1847) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000692129 secs Initial system volume: 43557.5334906293 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17252.043 -17252.043 -17382.899 -17382.899 253.15 253.15 43557.533 43557.533 3208.9307 3208.9307 1000 -17108.331 -17108.331 -17244.53 -17244.53 263.48549 263.48549 43867.421 43867.421 -473.03415 -473.03415 Loop time of 22.3079 on 1 procs for 1000 steps with 4000 atoms Performance: 3.873 ns/day, 6.197 hours/ns, 44.827 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.037 | 22.037 | 22.037 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053179 | 0.053179 | 0.053179 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19784 | 0.19784 | 0.19784 | 0.0 | 0.89 Other | | 0.01938 | | | 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: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17108.331 -17108.331 -17244.53 -17244.53 263.48549 263.48549 43867.421 43867.421 -473.03415 -473.03415 2000 -17119.713 -17119.713 -17251.524 -17251.524 254.99646 254.99646 43870.985 43870.985 -1751.8372 -1751.8372 Loop time of 23.3264 on 1 procs for 1000 steps with 4000 atoms Performance: 3.704 ns/day, 6.480 hours/ns, 42.870 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.974 | 22.974 | 22.974 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053618 | 0.053618 | 0.053618 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26628 | 0.26628 | 0.26628 | 0.0 | 1.14 Other | | 0.03259 | | | 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: 790926 ave 790926 max 790926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790926 Ave neighs/atom = 197.732 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17119.713 -17119.713 -17251.524 -17251.524 254.99646 254.99646 43870.985 43870.985 -1751.8372 -1751.8372 3000 -17114.943 -17114.943 -17246.878 -17246.878 255.23603 255.23603 43841.11 43841.11 106.39899 106.39899 Loop time of 22.5861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.825 ns/day, 6.274 hours/ns, 44.275 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.274 | 22.274 | 22.274 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066176 | 0.066176 | 0.066176 | 0.0 | 0.29 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.22658 | 0.22658 | 0.22658 | 0.0 | 1.00 Other | | 0.01934 | | | 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: 791372 ave 791372 max 791372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791372 Ave neighs/atom = 197.843 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17114.943 -17114.943 -17246.878 -17246.878 255.23603 255.23603 43841.11 43841.11 106.39899 106.39899 4000 -17116.016 -17116.016 -17252.44 -17252.44 263.92209 263.92209 43833.329 43833.329 94.576985 94.576985 Loop time of 21.0691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.101 ns/day, 5.853 hours/ns, 47.463 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.25 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.15719 | 0.15719 | 0.15719 | 0.0 | 0.75 Other | | 0.03207 | | | 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: 791870 ave 791870 max 791870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791870 Ave neighs/atom = 197.968 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) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17116.016 -17116.016 -17252.44 -17252.44 263.92209 263.92209 43833.329 43833.329 94.576985 94.576985 5000 -17116.52 -17116.52 -17248.914 -17248.914 256.12467 256.12467 43829.646 43829.646 315.43509 315.43509 Loop time of 22.2352 on 1 procs for 1000 steps with 4000 atoms Performance: 3.886 ns/day, 6.176 hours/ns, 44.974 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown:Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.866 | 22.866 | 22.866 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092003 | 0.092003 | 0.092003 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22275 | 0.22275 | 0.22275 | 0.0 | 0.96 Other | | 0.02233 | | | 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: 788314 ave 788314 max 788314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788314 Ave neighs/atom = 197.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.481325607438, Press = -777.504338891328 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17052.454 -17052.454 -17214.278 -17214.278 313.05988 313.05988 43902.109 43902.109 80.183244 80.183244 6000 -17052.48 -17052.48 -17213.679 -17213.679 311.84894 311.84894 43881.437 43881.437 1449.6473 1449.6473 Loop time of 21.8479 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.771 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.529 | 21.529 | 21.529 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2074 | 0.2074 | 0.2074 | 0.0 | 0.95 Other | | 0.01943 | | | 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: 788082 ave 788082 max 788082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788082 Ave neighs/atom = 197.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.492395766371, Press = 24.891593499178 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17052.48 -17052.48 -17213.679 -17213.679 311.84894 311.84894 43881.437 43881.437 1449.6473 1449.6473 7000 -17055.182 -17055.182 -17214.909 -17214.909 309.00285 309.00285 43945.513 43945.513 -1956.5135 -1956.5135 Loop time of 21.9847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.930 ns/day, 6.107 hours/ns, 45.486 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.691 | 21.691 | 21.691 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06555 | 0.06555 | 0.06555 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.89 Other | | 0.03191 | | | 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: 7791344 ave 791344 max 791344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791344 Ave neighs/atom = 197.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.161686666209, Press = 9.7705505464827 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17119.043 -17119.043 -17248.235 -17248.235 249.93073 249.93073 43794.286 43794.286 2083.6563 2083.6563 8000 -17115.924 -17115.924 -17246.671 -17246.671 252.9402 252.9402 43777.288 43777.288 2784.9144 2784.9144 Loop time of 21.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.951 ns/day, 6.074 hours/ns, 45.732 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.556 | 21.556 | 21.556 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056893 | 0.056893 | 0.056893 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22086 | 0.22086 | 0.22086 | 0.0 | 1.01 Other | | 0.03267 | | | 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: 791632 ave 791632 max 791632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791632 Ave neighs/atom = 197.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.112173853587, Press = 14.9764174057195 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17115.924 -17115.924 -17246.671 -17246.671 252.9402 252.9402 43777.288 43777.288 2784.9144 2784.9144 9000 -17115.777 -17115.777 -17246.618 -17246.618 253.12097 253.12097 43809.554 43809.554 1534.0665 1534.0665 Loop time of 23.0925 on 1 procs for 1000 steps with 4000 atoms Performance: 3.741 ns/day, 6.415 hours/ns, 43.304 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.813 | 22.813 | 22.813 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054181 | 0.054181 | 0.054181 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20525 | 0.20525 | 0.20525 | 0.0 | 0.89 Other | | 0.01957 | | | 0.08 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: 791896 ave 791896 max 791896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791896 Ave neighs/atom = 197.974 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932282280866, Press = 2.43252449888128 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17115.777 -17115.777 -17246.618 -17246.618 253.12097 253.12097 43809.554 43809.554 1534.0665 1534.0665 10000 -17113.642 -17113.642 -17247.434 -17247.434 258.8299 258.8299 43810.812 43810.812 1504.0015 1504.0015 Loop time of 22.1276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.905 ns/day, 6.147 hours/ns, 45.192 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 | 21.792 | 21.792 | 21.792 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066325 | 0.066325 | 0.066325 | 0.0 | 0.30 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.24975 | 0.24975 | 0.24975 | 0.0 | 1.13 Other | | 0.01924 | | | 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: 791702 ave 791702 max 791702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791702 Ave neighs/atom = 197.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.895626932709, Press = 0.296601763019376 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17113.642 -17113.642 -17247.434 -17247.434 258.8299 258.8299 43810.812 43810.812 1504.0015 1504.0015 11000 -17117.096 -17117.096 -17248.417 -17248.417 254.05033 254.05033 43803.107 43803.107 1861.4129 1861.4129 Loop time of 21.2697 on 1 procs for 1000 steps with 4000 atoms Performance: 4.062 ns/day, 5.908 hours/ns, 47.015 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092215 | 0.092215 | 0.092215 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18835 | 0.18835 | 0.18835 | 0.0 | 0.89 Other | | 0.01947 | | | 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: 792066 ave 792066 max 792066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 792066 Ave neighs/atom = 198.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.06273260096, Press = -1.2917820760273 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17117.096 -17117.096 -17248.417 -17248.417 254.05033 254.05033 43803.107 43803.107 1861.4129 1861.4129 12000 -17117.042 -17117.042 -17246.825 -17246.825 251.0751 251.0751 43835.852 43835.852 126.83314 126.83314 Loop time of 21.9073 on 1 procs for 1000 steps with 4000 atoms Performance: 3.944 ns/day, 6.085 hours/ns, 45.647 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.631 | 21.631 | 21.631 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053556 | 0.053556 | 0.053556 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2031 | 0.2031 | 0.2031 | 0.0 | 0.93 Other | | 0.01918 | | | 0.08 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: 790234 ave 790234 max 790234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790234 Ave neighs/atom = 197.559 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.583842149008, Press = 3.62306572791304 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17092.379 -17092.379 -17236.802 -17236.802 279.39537 279.39537 43805.935 43805.935 2668.6272 2668.6272 13000 -17094.781 -17094.781 -17238.154 -17238.154 277.36618 277.36618 43844.36 43844.36 707.53738 707.53738 Loop time of 20.8905 on 1 procs for 1000 steps with 4000 atoms Performance: 4.136 ns/day, 5.803 hours/ns, 47.869 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.635 | 20.635 | 20.635 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053902 | 0.053902 | 0.053902 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18263 | 0.18263 | 0.18263 | 0.0 | 0.87 Other | | 0.01904 | | | 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: 791014 ave 791014 max 791014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791014 Ave neighs/atom = 197.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.657909546644, Press = -5.73520631080501 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17094.781 -17094.781 -17238.154 -17238.154 277.36618 277.36618 43844.36 43844.36 707.53738 707.53738 14000 -17092.509 -17092.509 -17233.288 -17233.288 272.34703 272.34703 43879.763 43879.763 -281.59758 -281.59758 Loop time of 22.0165 on 1 procs for 1000 steps with 4000 atoms Performance: 3.924 ns/day, 6.116 hours/ns, 45.420 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 | 21.778 | 21.778 | 21.778 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053035 | 0.053035 | 0.053035 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16577 | 0.16577 | 0.16577 | 0.0 | 0.75 Other | | 0.01934 | | | 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: 790688 ave 790688 max 790688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790688 Ave neighs/atom = 197.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940012269211, Press = -1.35811839441207 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17092.509 -17092.509 -17233.288 -17233.288 272.34703 272.34703 43879.763 43879.763 -281.59758 -281.59758 15000 -17096.629 -17096.629 -17239.484 -17239.484 276.36283 276.36283 43885.808 43885.808 -1121.3454 -1121.3454 Loop time of 20.8592 on 1 procs for 1000 steps with 4000 atoms Performance: 4.142 ns/day, 5.794 hours/ns, 47.940 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.597 | 20.597 | 20.597 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064236 | 0.064236 | 0.064236 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17876 | 0.17876 | 0.17876 | 0.0 | 0.86 Other | | 0.01902 | | | 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: 789774 ave 789774 max 789774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789774 Ave neighs/atom = 197.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.063380951821, Press = -1.19034219708281 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17096.629 -17096.629 -17239.484 -17239.484 276.36283 276.36283 43885.808 43885.808 -1121.3454 -1121.3454 16000 -17089.311 -17089.311 -17233.189 -17233.189 278.34275 278.34275 43898.384 43898.384 -1305.6675 -1305.6675 Loop time of 22.8567 on 1 procs for 1000 steps with 4000 atoms Performance: 3.780 ns/day, 6.349 hours/ns, 43.751 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.525 | 22.525 | 22.525 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079808 | 0.079808 | 0.079808 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23246 | 0.23246 | 0.23246 | 0.0 | 1.02 Other | | 0.0195 | | | 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: 790342 ave 790342 max 790342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790342 Ave neighs/atom = 197.585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.183063826166, Press = 1.56561822758092 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17089.311 -17089.311 -17233.189 -17233.189 278.34275 278.34275 43898.384 43898.384 -1305.6675 -1305.6675 17000 -17096.03 -17096.03 -17237.715 -17237.715 274.09943 274.09943 43803.424 43803.424 2714.5473 2714.5473 Loop time of 20.7576 on 1 procs for 1000 steps with 4000 atoms Performance: 4.162 ns/day, 5.766 hours/ns, 48.175 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.483 | 20.483 | 20.483 | 0.0 | 98.igh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066642 | 0.066642 | 0.066642 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21345 | 0.21345 | 0.21345 | 0.0 | 0.99 Other | | 0.01936 | | | 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: 791324 ave 791324 max 791324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791324 Ave neighs/atom = 197.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771790245541, Press = -0.249874690387213 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17117.092 -17117.092 -17248.409 -17248.409 254.04197 254.04197 43847.507 43847.507 -160.46128 -160.46128 18000 -17115.053 -17115.053 -17245.652 -17245.652 252.65221 252.65221 43871.244 43871.244 -1224.1907 -1224.1907 Loop time of 20.3799 on 1 procs for 1000 steps with 4000 atoms Performance: 4.239 ns/day, 5.661 hours/ns, 49.068 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.109 | 20.109 | 20.109 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067536 | 0.067536 | 0.067536 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17811 | 0.17811 | 0.17811 | 0.0 | 0.87 Other | | 0.02482 | | | 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: 791514 ave 791514 max 791514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791514 Ave neighs/atom = 197.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840460024463, Press = 0.848007899722406 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17115.053 -17115.053 -17245.652 -17245.652 252.65221 252.65221 43871.244 43871.244 -1224.1907 -1224.1907 19000 -17117.46 -17117.46 -17245.777 -17245.777 248.23721 248.23721 43889.938 43889.938 -2415.6184 -2415.6184 Loop time of 19.547 on 1 procs for 1000 steps with 4000 atoms Performance: 4.420 ns/day, 5.430 hours/ns, 51.159 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065822 | 0.065822 | 0.065822 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18903 | 0.18903 | 0.18903 | 0.0 | 0.97 Other | | 0.03213 | | | 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: 790644 ave 790644 max 790644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790644 Ave neighs/atom = 197.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.916622277204, Press = 0.362535626971311 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17117.46 -17117.46 -17245.777 -17245.777 248.23721 248.23721 43889.938 43889.938 -2415.6184 -2415.6184 20000 -17115.121 -17115.121 -17249.281 -17249.281 259.54119 259.54119 43901.863 43901.863 -2882.2502 -2882.2502 Loop time of 20.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.281 ns/day, 5.606 hours/ns, 49.549 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.928 | 19.928 | 19.928 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053405 | 0.053405 | 0.053405 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18132 | 0.18132 | 0.18132 | 0.0 | 0.90 Other | | 0.01968 | | | 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: 790738 ave 790738 max 790738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790738 Ave neighs/atom = 197.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.046449079246, Press = 1.24404179223794 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17115.121 -17115.121 -17249.281 -17249.281 259.54119 259.54119 43901.863 43901.863 -2882.2502 -2882.2502 21000 -17115.066 -17115.066 -17243.944 -17243.944 249.32412 249.32412 43876.111 43876.111 -1255.5729 -1255.5729 Loop time of 19.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 4.402 ns/day, 5.453 hours/ns, 50.945 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066646 | 0.066646 | 0.066646 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17769 | 0.17769 | 0.17769 | 0.0 | 0.91 Other | | 0.01947 | | | 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: 790918 ave 790918 max 790918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790918 Ave neighs/atom = 197.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.086384940614, Press = 2.15353015964237 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17115.066 -17115.066 -17243.944 -17243.944 249.32412 249.32412 43876.111 43876.111 -1255.5729 -1255.5729 22000 -17120.005 -17120.005 -17249.951 -17249.951 251.38922 251.38922 43869.005 43869.005 -1385.2959 -1385.2959 Loop time of 20.194 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.520 timesteps/s 83.1% C% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.26 | 20.26 | 20.26 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052744 | 0.052744 | 0.052744 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20583 | 0.20583 | 0.20583 | 0.0 | 1.00 Other | | 0.02307 | | | 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: 789920 ave 789920 max 789920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789920 Ave neighs/atom = 197.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986956508165, Press = -2.28230210725837 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17096.257 -17096.257 -17236.378 -17236.378 271.0729 271.0729 43873.727 43873.727 -284.67697 -284.67697 23000 -17094.239 -17094.239 -17236.12 -17236.12 274.47964 274.47964 43906.423 43906.423 -1855.0855 -1855.0855 Loop time of 19.7312 on 1 procs for 1000 steps with 4000 atoms Performance: 4.379 ns/day, 5.481 hours/ns, 50.681 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.406 | 19.406 | 19.406 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065932 | 0.065932 | 0.065932 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22689 | 0.22689 | 0.22689 | 0.0 | 1.15 Other | | 0.0322 | | | 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: 789998 ave 789998 max 789998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789998 Ave neighs/atom = 197.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.026799361382, Press = -1.82847485060722 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17094.239 -17094.239 -17236.12 -17236.12 274.47964 274.47964 43906.423 43906.423 -1855.0855 -1855.0855 24000 -17098.427 -17098.427 -17238.423 -17238.423 270.83199 270.83199 43868.797 43868.797 -114.02699 -114.02699 Loop time of 18.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.688 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.356 | 18.356 | 18.356 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053237 | 0.053237 | 0.053237 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19727 | 0.19727 | 0.19727 | 0.0 | 1.06 Other | | 0.01917 | | | 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: 789816 ave 789816 max 789816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789816 Ave neighs/atom = 197.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.039478178951, Press = 5.95518999741572 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17098.427 -17098.427 -17238.423 -17238.423 270.83199 270.83199 43868.797 43868.797 -114.02699 -114.02699 25000 -17092.539 -17092.539 -17235.034 -17235.034 275.666 275.666 43843.025 43843.025 1257.6721 1257.6721 Loop time of 18.7351 on 1 procs for 1000 steps with 4000 atoms Performance: 4.612 ns/day, 5.204 hours/ns, 53.376 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.481 | 18.481 | 18.481 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069762 | 0.069762 | 0.069762 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 0.88 Other | | 0.01965 | | | 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: 790522 ave 790522 max 790522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790522 Ave neighs/atom = 197.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.049597846749, Press = 0.614875853978959 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17092.539 -17092.539 -17235.034 -17235.034 275.666 275.666 43843.025 43843.025 1257.6721 1257.6721 26000 -17098.14 -17098.14 -17238.535 -17238.535 271.60451 271.60451 43854.646 43854.646 582.33876 582.33876 Loop time of 18.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 4.548 ns/day, 5.277 hours/ns, 52.636 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.745 | 18.745 | 18.745 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053828 | 0.053828 | 0.053828 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17953 | 0.17953 | 0.17953 | 0.0 | 0.94 Other | | 0.01976 | | | 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: 790406 ave 790406 max 790406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790406 Ave neighs/atom = 197.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023899438027, Press = -0.354676795328432 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17098.14 -17098.14 -17238.535 -17238.535 271.60451 271.60451 43854.646 43854.646 582.33876 582.33876 27000 -17099.958 -17099.958 -17239.582 -17239.582 270.11181 270.11181 43889.733 43889.733 -1415.1742 -1415.1742 Loop time of 19.277 on 1 procs for 1000 steps with 4000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.875 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.025 | 19.025 | 19.025 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053919 | 0.053919 | 0.053919 | 0.0 | 0.28 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.17867 | 0.17867 | 0.17867 | 0.0 | 0.93 Other | | 0.01976 | | | 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: 790414 ave 790414 max 790414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790414 Ave neighs/atom = 197.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.023688752963, Press = 0.816974770816871 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17099.958 -17099.958 -17239.582 -17239.582 270.11181 270.11181 43889.733 43889.733 -1415.1742 -1415.1742 28000 -17094.173 -17094.173 -17236.751 -17236.751 275.82639 275.82639 43822.756 43822.756 1985.7697 1985.7697 Loop time of 19.058 on 1 procs for 1000 steps with 4000 atoms Performance: 4.534 ns/day, 5.294 hours/ns, 52.471 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.805 | 18.805 | 18.805 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054097 | 0.054097 | 0.054097 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17941 | 0.17941 | 0.17941 | 0.0 | 0.94 Other | | 0.01944 | | | 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: 790222 ave 790222 max 790222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790222 Ave neighs/atom = 197.555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945784101105, Press = 2.21791002600834 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17094.173 -17094.173 -17236.751 -17236.751 275.82639 275.82639 43822.756 43822.756 1985.7697 1985.7697 29000 -17099.059 -17099.059 -17238.929 -17238.929 270.58861 270.58861 43824.549 43824.549 1850.2784 1850.2784 Loop time of 17.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 4.813 ns/day, 4.987 hours/ns, 55.704 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.692 | 17.692 | 17.692 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052958 | 0.052958 | 0.052958 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18815 | 0.18815 | 0.18815 | 0.0 | 1.05 Other | | 0.01938 | | | 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: 790684 ave 790684 max 790684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790684 Ave neighs/atom = 197.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.937355910231, Press = -2.21467708522535 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17099.059 -17099.059 -17238.929 -17238.929 270.58861 270.58861 43824.549 43824.549 1850.2784 1850.2784 30000 -17094.135 -17094.135 -17235.949 -17235.949 274.34929 274.34929 43882.429 43882.429 -905.94981 -905.94981 Loop time of 16.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 5.226 ns/day, 4.592 hours/ns, 60.492 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 | 16.297 | 16.297 | 16.297 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052577 | 0.052577 | 0.052577 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16235 | 0.16235 | 0.16235 | 0.0 | 0.98 Other | | 0.01873 | | | 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: 790828 ave 790828 max 790828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790828 Ave neighs/atom = 197.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.88663516302, Press = -0.518018873271266 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17094.135 -17094.135 -17235.949 -17235.949 274.34929 274.34929 43882.429 43882.429 -905.94981 -905.94981 31000 -17097.843 -17097.843 -17236.593 -17236.593 268.42191 268.42191 43858.036 43858.036 186.5205 186.5205 Loop time of 16.6957 on 1 procs for 1000 steps with 4000 atoms Performance: 5.175 ns/day, 4.638 hours/ns, 59.896 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 | 16.459 | 16.459 | 16.459 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053306 | 0.053306 | 0.053306 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.99 Other | | 0.01914 | | | 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: 789754 ave 789754 max 789754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789754 Ave neighs/atom = 197.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867743066663, Press = 0.468806010986188 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17097.843 -17097.843 -17236.593 -17236.593 268.42191 268.42191 43858.036 43858.036 186.5205 186.5205 32000 -17094.716 -17094.716 -17237.102 -17237.102 275.45503 275.45503 43835.762 43835.762 1321.0937 1321.0937 Loop time of 16.7109 on 1 procs for 1000 steps with 4000 atoms Performance: 5.170 ns/day, 4.642 hours/ns, 59.841 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 | 16.475 | 16.475 | 16.475 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053109 | 0.053109 | 0.053109 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16287 | 0.16287 | 0.16287 | 0.0 | 0.97 Other | | 0.01946 | | | 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: 790138 ave 790138 max 790138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790138 Ave neighs/atom = 197.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867290223413, Press = 0.253511999853221 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17094.716 -17094.716 -17237.102 -17237.102 275.45503 275.45503 43835.762 43835.762 1321.0937 1321.0937 33000 -17092.411 -17092.411 -17233.502 -17233.502 272.95 272.95 43878.161 43878.161 -549.23654 -549.23654 Loop time of 16.3035 on 1 procs for 1000 steps with 4000 atoms Performance: 5.299 ns/day, 4.529 hours/ns, 61.337 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.072 | 16.072 | 16.072 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052136 | 0.052136 | 0.052136 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.99 Other | | 0.01899 | | | 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: 790566 ave 790566 max 790566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790566 Ave neighs/atom = 197.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864898857437, Press = -1.02483593750502 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17092.411 -17092.411 -17233.502 -17233.502 272.95 272.95 43878.161 43878.161 -549.23654 -549.23654 34000 -17098.037 -17098.037 -17237.292 -17237.292 269.39778 269.39778 43935.856 43935.856 -3462.1356 -3462.1356 Loop time of 16.2554 on 1 procs for 1000 steps with 4000 atoms Performance: 5.315 ns/day, 4.515 hours/ns, 61.518 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 | 16.023 | 16.023 | 16.023 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052199 | 0.052199 | 0.052199 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 1.00 Other | | 0.01897 | | | 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: 790006 ave 790006 max 790006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790006 Ave neighs/atom = 197.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854501070775, Press = 0.424505069487093 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17098.037 -17098.037 -17237.292 -17237.292 269.39778 269.39778 43935.856 43935.856 -3462.1356 -3462.1356 35000 -17094.407 -17094.407 -17233.937 -17233.937 269.93145 269.93145 43862.99 43862.99 115.15723 115.15723 Loop time of 16.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.051 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 | 15.885 | 15.885 | 15.885 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051616 | 0.051616 | 0.051616 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16005 | 0.16005 | 0.16005 | 0.0 | 0.99 Other | | 0.01882 | | | 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: 789366 ave 789366 max 789366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789366 Ave neighs/atom = 197.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825115575153, Press = 2.59579218158432 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17094.407 -17094.407 -17233.937 -17233.937 269.93145 269.93145 43862.99 43862.99 115.15723 115.15723 36000 -17097.412 -17097.412 -17237.825 -17237.825 271.63848 271.63848 43842.969 43842.969 787.40909 787.40909 Loop time of 15.8603 on 1 procs for 1000 steps with 4000 atoms Performance: 5.448 ns/day, 4.406 hours/ns, 63.051 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 | 15.632 | 15.632 | 15.632 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051301 | 0.051301 | 0.051301 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15891 | 0.15891 | 0.15891 | 0.0 | 1.00 Other | | 0.01853 | | | 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: 790130 ave 790130 max 790130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790130 Ave neighs/atom = 197.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830906202165, Press = -0.307348518777535 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17097.412 -17097.412 -17237.825 -17237.825 271.63848 271.63848 43842.969 43842.969 787.40909 787.40909 37000 -17094.66 -17094.66 -17236.004 -17236.004 273.43898 273.43898 43869.623 43869.623 -161.43132 -161.43132 Loop time of 15.9941 on 1 procs for 1000 steps with 4000 atoms Performance: 5.402 ns/day, 4.443 hours/ns, 62.523 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 | 15.765 | 15.765 | 15.765 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051436 | 0.051436 | 0.051436 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 0.99 Other | | 0.01854 | | | 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: 790860 ave 790860 max 790860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790860 Ave neighs/atom = 197.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841853724136, Press = -0.0397959356127879 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17094.66 -17094.66 -17236.004 -17236.004 273.43898 273.43898 43869.623 43869.623 -161.43132 -161.43132 38000 -17092.431 -17092.431 -17233.758 -17233.758 273.4052 273.4052 43872.199 43872.199 -150.08137 -150.08137 Loop time of 16.2615 on 1 procs for 1000 steps with 4000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.495 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 | 16.029 | 16.029 | 16.029 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052204 | 0.052204 | 0.052204 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16078 | 0.16078 | 0.16078 | 0.0 | 0.99 Other | | 0.01899 | | | 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: 790328 ave 790328 max 790328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790328 Ave neighs/atom = 197.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828160187836, Press = 0.481011299069132 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17092.431 -17092.431 -17233.758 -17233.758 273.4052 273.4052 43872.199 43872.199 -150.08137 -150.08137 39000 -17096.398 -17096.398 -17235.254 -17235.254 268.62596 268.62596 43850.941 43850.941 946.12347 946.12347 Loop time of 15.846 on 1 procs for 1000 steps with 4000 atoms Performance: 5.452 ns/day, 4.402 hours/ns, 63.108 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 | 15.618 | 15.618 | 15.618 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050899 | 0.050899 | 0.050899 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15823 | 0.15823 | 0.15823 | 0.0 | 1.00 Other | | 0.01844 | | | 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: 790164 ave 790164 max 790164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790164 Ave neighs/atom = 197.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853175676201, Press = -0.356259018318998 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17096.398 -17096.398 -17235.254 -17235.254 268.62596 268.62596 43850.941 43850.941 946.12347 946.12347 40000 -17094.365 -17094.365 -17234.191 -17234.191 270.50287 270.50287 43870.16 43870.16 171.06347 171.06347 Loop time of 15.8593 on 1 procs for 1000 steps with 4000 atoms Performance: 5.448 ns/day, 4.405 hours/ns, 63.055 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 | 15.63 | 15.63 | 15.63 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051953 | 0.051953 | 0.051953 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 1.00 Other | | 0.01885 | | | 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: 790552 ave 790552 max 790552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790552 Ave neighs/atom = 197.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833283129482, Press = -0.471473183808792 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17094.365 -17094.365 -17234.191 -17234.191 270.50287 270.50287 43870.16 43870.16 171.06347 171.06347 41000 -17098.905 -17098.905 -17241.083 -17241.083 275.05281 275.05281 43872.76 43872.76 -570.42599 -570.42599 Loop time of 15.9821 on 1 procs for 1000 steps with 4000 atoms Performance: 5.406 ns/day, 4.439 hours/ns, 62.570 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 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05397 | 0.05397 | 0.05397 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15896 | 0.15896 | 0.15896 | 0.0 | 0.99 Other | | 0.01867 | | | 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: 790238 ave 790238 max 790238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790238 Ave neighs/atom = 197.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80880675126, Press = 1.02191348382646 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17098.905 -17098.905 -17241.083 -17241.083 275.05281 275.05281 43872.76 43872.76 -570.42599 -570.42599 42000 -17092.207 -17092.207 -17237.166 -17237.166 280.43283 280.43283 43825.907 43825.907 1776.8787 1776.8787 Loop time of 15.7809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.475 ns/day, 4.384 hours/ns, 63.368 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 | 15.553 | 15.553 | 15.553 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05115 | 0.05115 | 0.05115 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15834 | 0.15834 | 0.15834 | 0.0 | 1.00 Other | | 0.01873 | | | 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: 790600 ave 790600 max 790600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790600 Ave neighs/atom = 197.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.837748089519, Press = 0.184391917349675 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17092.207 -17092.207 -17237.166 -17237.166 280.43283 280.43283 43825.907 43825.907 1776.8787 1776.8787 43000 -17098.282 -17098.282 -17238.887 -17238.887 272.01119 272.01119 43850.769 43850.769 482.38974 482.38974 Loop time of 15.8566 on 1 procs for 1000 steps with 4000 atoms Performance: 5.449 ns/day, 4.405 hours/ns, 63.065 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 | 15.629 | 15.629 | 15.629 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050767 | 0.050767 | 0.050767 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15786 | 0.15786 | 0.15786 | 0.0 | 1.00 Other | | 0.01845 | | | 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: 790858 ave 790858 max 790858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790858 Ave neighs/atom = 197.714 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853802227432, Press = -1.29627163339526 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17098.282 -17098.282 -17238.887 -17238.887 272.01119 272.01119 43850.769 43850.769 482.38974 482.38974 44000 -17094.709 -17094.709 -17236.526 -17236.526 274.3557 274.3557 43886.686 43886.686 -874.23471 -874.23471 Loop time of 15.9564 on 1 procs for 1000 steps with 4000 atoms Performance: 5.415 ns/day, 4.432 hours/ns, 62.671 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 | 15.728 | 15.728 | 15.728 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051408 | 0.051408 | 0.051408 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.15873 | 0.15873 | 0.15873 | 0.0 | 0.99 Other | | 0.01872 | | | 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: 790544 ave 790544 max 790544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790544 Ave neighs/atom = 197.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.819252828528, Press = -0.0917956563618621 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17094.709 -17094.709 -17236.526 -17236.526 274.3557 274.3557 43886.686 43886.686 -874.23471 -874.23471 45000 -17099.702 -17099.702 -17238.236 -17238.236 268.00383 268.00383 43861.288 43861.288 -142.26219 -142.26219 Loop time of 16.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 5.398 ns/day, 4.446 hours/ns, 62.480 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 | 15.775 | 15.775 | 15.775 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051395 | 0.051395 | 0.051395 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15971 | 0.15971 | 0.15971 | 0.0 | 1.00 Other | | 0.01862 | | | 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: 789906 ave 789906 max 789906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789906 Ave neighs/atom = 197.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817301922321, Press = 0.402762261257783 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17099.702 -17099.702 -17238.236 -17238.236 268.00383 268.00383 43861.288 43861.288 -142.26219 -142.26219 46000 -17093.239 -17093.239 -17236.145 -17236.145 276.4617 276.4617 43845.363 43845.363 1156.5197 1156.5197 Loop time of 16.2904 on 1 procs for 1000 steps with 4000 atoms Performance: 5.304 ns/day, 4.525 hours/ns, 61.386 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 | 16.059 | 16.059 | 16.059 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052021 | 0.052021 | 0.052021 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.99 Other | | 0.01893 | | | 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: 790516 ave 790516 max 790516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790516 Ave neighs/atom = 197.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.793086005227, Press = -0.360292702216195 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17093.239 -17093.239 -17236.145 -17236.145 276.4617 276.4617 43845.363 43845.363 1156.5197 1156.5197 47000 -17095.637 -17095.637 -17237.402 -17237.402 274.25376 274.25376 43901.604 43901.604 -1657.4161 -1657.4161 Loop time of 16.1178 on 1 procs for 1000 steps with 4000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.043 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 | 15.888 | 15.888 | 15.888 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052164 | 0.052164 | 0.052164 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.99 Other | | 0.01866 | | | 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: 790646 ave 790646 max 790646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790646 Ave neighs/atom = 197.661 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.802898811724, Press = -0.571378631620731 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17095.637 -17095.637 -17237.402 -17237.402 274.25376 274.25376 43901.604 43901.604 -1657.4161 -1657.4161 48000 -17093.513 -17093.513 -17239.085 -17239.085 281.61978 281.61978 43900.849 43900.849 -1764.652 -1764.652 Loop time of 16.0076 on 1 procs for 1000 steps with 4000 atoms Performance: 5.397 ns/day, 4.447 hours/ns, 62.470 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 | 15.778 | 15.778 | 15.778 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051904 | 0.051904 | 0.051904 | 0.0 | 0.32 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 1.00 Other | | 0.01877 | | | 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: 790032 ave 790032 max 790032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790032 Ave neighs/atom = 197.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812453119526, Press = 2.07052282887474 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17093.513 -17093.513 -17239.085 -17239.085 281.61978 281.61978 43900.849 43900.849 -1764.652 -1764.652 49000 -17096.849 -17096.849 -17239.821 -17239.821 276.58849 276.58849 43817.954 43817.954 2061.2145 2061.2145 Loop time of 16.0038 on 1 procs for 1000 steps with 4000 atoms Performance: 5.399 ns/day, 4.445 hours/ns, 62.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.775 | 15.775 | 15.775 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05169 | 0.05169 | 0.05169 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 0.99 Other | | 0.01855 | | | 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: 790086 ave 790086 max 790086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790086 Ave neighs/atom = 197.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.816786978145, Press = 0.0696813608655504 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17096.849 -17096.849 -17239.821 -17239.821 276.58849 276.58849 43817.954 43817.954 2061.2145 2061.2145 50000 -17096.779 -17096.779 -17237.333 -17237.333 271.91066 271.91066 43864.704 43864.704 122.19334 122.19334 Loop time of 16.1667 on 1 procs for 1000 steps with 4000 atoms Performance: 5.344 ns/day, 4.491 hours/ns, 61.856 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.933 | 15.933 | 15.933 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051706 | 0.051706 | 0.051706 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 1.01 Other | | 0.01888 | | | 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: 790946 ave 790946 max 790946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790946 Ave neighs/atom = 197.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829885099868, Press = -0.575074672219138 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17096.779 -17096.779 -17237.333 -17237.333 271.91066 271.91066 43864.704 43864.704 122.19334 122.19334 51000 -17094.242 -17094.242 -17236.806 -17236.806 275.79931 275.79931 43873.424 43873.424 -484.33232 -484.33232 Loop time of 16.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 5.377 ns/day, 4.463 hours/ns, 62.236 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 | 15.837 | 15.837 | 15.837 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052063 | 0.052063 | 0.052063 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1596 | 0.1596 | 0.1596 | 0.0 | 0.99 Other | | 0.01892 | | | 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: 790428 ave 790428 max 790428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790428 Ave neighs/atom = 197.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828752259413, Press = -0.116544711279469 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17094.242 -17094.242 -17236.806 -17236.806 275.79931 275.79931 43873.424 43873.424 -484.33232 -484.33232 52000 -17098.946 -17098.946 -17240.811 -17240.811 274.44729 274.44729 43876.635 43876.635 -898.12487 -898.12487 Loop time of 16.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.051 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 | 15.885 | 15.885 | 15.885 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052188 | 0.052188 | 0.052188 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15947 | 0.15947 | 0.15947 | 0.0 | 0.99 Other | | 0.0189 | | | 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: 790380 ave 790380 max 790380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790380 Ave neighs/atom = 197.595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795760637474, Press = 0.508424412482394 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17098.946 -17098.946 -17240.811 -17240.811 274.44729 274.44729 43876.635 43876.635 -898.12487 -898.12487 53000 -17096.56 -17096.56 -17238.628 -17238.628 274.84099 274.84099 43856.767 43856.767 132.0225 132.0225 Loop time of 15.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.825 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 | 15.442 | 15.442 | 15.442 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050933 | 0.050933 | 0.050933 | 0.0 | 0.33 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15631 | 0.15631 | 0.15631 | 0.0 | 1.00 Other | | 0.01819 | | | 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: 790490 ave 790490 max 790490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790490 Ave neighs/atom = 197.623 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789126161679, Press = 0.550562439251323 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17096.56 -17096.56 -17238.628 -17238.628 274.84099 274.84099 43856.767 43856.767 132.0225 132.0225 54000 -17093.252 -17093.252 -17233.25 -17233.25 270.83667 270.83667 43823.918 43823.918 2230.7774 2230.7774 Loop time of 15.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 5.432 ns/day, 4.418 hours/ns, 62.875 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 | 15.675 | 15.675 | 15.675 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051557 | 0.051557 | 0.051557 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15925 | 0.15925 | 0.15925 | 0.0 | 1.00 Other | | 0.01869 | | | 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: 790360 ave 790360 max 790360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790360 Ave neighs/atom = 197.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.763597156819, Press = -0.0872925716744281 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17093.252 -17093.252 -17233.25 -17233.25 270.83667 270.83667 43823.918 43823.918 2230.7774 2230.7774 55000 -17097.617 -17097.617 -17237.857 -17237.857 271.30383 271.30383 43893.326 43893.326 -1363.6309 -1363.6309 Loop time of 16.2101 on 1 procs for 1000 steps with 4000 atoms Performance: 5.330 ns/day, 4.503 hours/ns, 61.690 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.98 | 15.98 | 15.98 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051958 | 0.051958 | 0.051958 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.99 Other | | 0.01862 | | | 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: 790536 ave 790536 max 790536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790536 Ave neighs/atom = 197.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.77621356845, Press = -1.15443085642708 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17097.617 -17097.617 -17237.857 -17237.857 271.30383 271.30383 43893.326 43893.326 -1363.6309 -1363.6309 56000 -17094.339 -17094.339 -17233.991 -17233.991 270.16507 270.16507 43906.111 43906.111 -1758.6247 -1758.6247 Loop time of 15.7645 on 1 procs for 1000 steps with 4000 atoms Performance: 5.481 ns/day, 4.379 hours/ns, 63.434 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 | 15.538 | 15.538 | 15.538 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051116 | 0.051116 | 0.051116 | 0.0 | 0.32 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.15741 | 0.15741 | 0.15741 | 0.0 | 1.00 Other | | 0.01833 | | | 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: 790018 ave 790018 max 790018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790018 Ave neighs/atom = 197.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.789853190159, Press = 0.484413383967465 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17094.339 -17094.339 -17233.991 -17233.991 270.16507 270.16507 43906.111 43906.111 -1758.6247 -1758.6247 57000 -17094.752 -17094.752 -17234.777 -17234.777 270.88903 270.88903 43845.846 43845.846 1084.7219 1084.7219 Loop time of 15.9064 on 1 procs for 1000 steps with 4000 atoms Performance: 5.432 ns/day, 4.418 hours/ns, 62.868 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 | 15.678 | 15.678 | 15.678 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051632 | 0.051632 | 0.051632 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15862 | 0.15862 | 0.15862 | 0.0 | 1.00 Other | | 0.01856 | | | 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: 789710 ave 789710 max 789710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789710 Ave neighs/atom = 197.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808148433917, Press = 0.494855929903755 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17094.752 -17094.752 -17234.777 -17234.777 270.88903 270.88903 43845.846 43845.846 1084.7219 1084.7219 58000 -17099.351 -17099.351 -17239.149 -17239.149 270.44868 270.44868 43838.688 43838.688 1171.4824 1171.4824 Loop time of 16.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 5.390 ns/day, 4.453 hours/ns, 62.380 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 | 15.801 | 15.801 | 15.801 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051625 | 0.051625 | 0.051625 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.99 Other | | 0.01867 | | | 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: 790544 ave 790544 max 790544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790544 Ave neighs/atom = 197.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831688283883, Press = -0.403465883542997 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17099.351 -17099.351 -17239.149 -17239.149 270.44868 270.44868 43838.688 43838.688 1171.4824 1171.4824 59000 -17093.691 -17093.691 -17236.778 -17236.778 276.81281 276.81281 43898.155 43898.155 -1324.8572 -1324.8572 Loop time of 16.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 5.364 ns/day, 4.474 hours/ns, 62.084 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 | 15.876 | 15.876 | 15.876 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051622 | 0.051622 | 0.051622 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 1.00 Other | | 0.01858 | | | 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: 791058 ave 791058 max 791058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791058 Ave neighs/atom = 197.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843244448022, Press = -0.197151448131386 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17093.691 -17093.691 -17236.778 -17236.778 276.81281 276.81281 43898.155 43898.155 -1324.8572 -1324.8572 60000 -17096.515 -17096.515 -17238.903 -17238.903 275.45861 275.45861 43877.919 43877.919 -573.16966 -573.16966 Loop time of 15.2644 on 1 procs for 1000 steps with 4000 atoms Performance: 5.660 ns/day, 4.240 hours/ns, 65.512 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 | 15.042 | 15.042 | 15.042 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049735 | 0.049735 | 0.049735 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15508 | 0.15508 | 0.15508 | 0.0 | 1.02 Other | | 0.01784 | | | 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: 789788 ave 789788 max 789788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789788 Ave neighs/atom = 197.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842854188039, Press = 0.268424507028361 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17096.515 -17096.515 -17238.903 -17238.903 275.45861 275.45861 43877.919 43877.919 -573.16966 -573.16966 61000 -17092.457 -17092.457 -17233.466 -17233.466 272.7911 272.7911 43867.118 43867.118 37.979603 37.979603 Loop time of 15.1503 on 1 procs for 1000 steps with 4000 atoms Performance: 5.703 ns/day, 4.208 hours/ns, 66.005 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 | 14.929 | 14.929 | 14.929 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049696 | 0.049696 | 0.049696 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 1.02 Other | | 0.01785 | | | 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: 790338 ave 790338 max 790338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790338 Ave neighs/atom = 197.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877016853405, Press = -0.0372944138320988 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17092.457 -17092.457 -17233.466 -17233.466 272.7911 272.7911 43867.118 43867.118 37.979603 37.979603 62000 -17094.753 -17094.753 -17237.017 -17237.017 275.22022 275.22022 43882.251 43882.251 -761.4067 -761.4067 Loop time of 15.504 on 1 procs for 1000 steps with 4000 atoms Performance: 5.573 ns/day, 4.307 hours/ns, 64.499 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 | 15.28 | 15.28 | 15.28 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050004 | 0.050004 | 0.050004 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15615 | 0.15615 | 0.15615 | 0.0 | 1.01 Other | | 0.01817 | | | 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: 790118 ave 790118 max 790118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790118 Ave neighs/atom = 197.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867275604259, Press = 0.0608273367199095 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17094.753 -17094.753 -17237.017 -17237.017 275.22022 275.22022 43882.251 43882.251 -761.4067 -761.4067 63000 -17101.574 -17101.574 -17239.915 -17239.915 267.62947 267.62947 43831.507 43831.507 1409.0623 1409.0623 Loop time of 15.279 on 1 procs for 1000 steps with 4000 atoms Performance: 5.655 ns/day, 4.244 hours/ns, 65.450 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.055 | 15.055 | 15.055 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050033 | 0.050033 | 0.050033 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 1.02 Other | | 0.01824 | | | 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: 790298 ave 790298 max 790298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790298 Ave neighs/atom = 197.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855760407164, Press = 0.487339334728806 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17101.574 -17101.574 -17239.915 -17239.915 267.62947 267.62947 43831.507 43831.507 1409.0623 1409.0623 64000 -17096.273 -17096.273 -17236.954 -17236.954 272.15636 272.15636 43822.372 43822.372 2135.5006 2135.5006 Loop time of 15.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 5.588 ns/day, 4.295 hours/ns, 64.671 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 | 15.238 | 15.238 | 15.238 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050542 | 0.050542 | 0.050542 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15626 | 0.15626 | 0.15626 | 0.0 | 1.01 Other | | 0.01814 | | | 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: 791152 ave 791152 max 791152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791152 Ave neighs/atom = 197.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832805660984, Press = -0.758257381998475 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17096.273 -17096.273 -17236.954 -17236.954 272.15636 272.15636 43822.372 43822.372 2135.5006 2135.5006 65000 -17091.251 -17091.251 -17235.115 -17235.115 278.31555 278.31555 43909.188 43909.188 -2082.0186 -2082.0186 Loop time of 14.7711 on 1 procs for 1000 steps with 4000 atoms Performance: 5.849 ns/day, 4.103 hours/ns, 67.700 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 | 14.552 | 14.552 | 14.552 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049017 | 0.049017 | 0.049017 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15236 | 0.15236 | 0.15236 | 0.0 | 1.03 Other | | 0.01756 | | | 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: 790914 ave 790914 max 790914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790914 Ave neighs/atom = 197.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846156949171, Press = -0.350885745337174 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17091.251 -17091.251 -17235.115 -17235.115 278.31555 278.31555 43909.188 43909.188 -2082.0186 -2082.0186 66000 -17097.961 -17097.961 -17241.214 -17241.214 277.134 277.134 43858.129 43858.129 151.57229 151.57229 Loop time of 14.7227 on 1 procs for 1000 steps with 4000 atoms Performance: 5.868 ns/day, 4.090 hours/ns, 67.922 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 | 14.505 | 14.505 | 14.505 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048638 | 0.048638 | 0.048638 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 1.03 Other | | 0.01752 | | | 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: 789924 ave 789924 max 789924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789924 Ave neighs/atom = 197.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861046179683, Press = 0.615231774536706 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17097.961 -17097.961 -17241.214 -17241.214 277.134 277.134 43858.129 43858.129 151.57229 151.57229 67000 -17095.744 -17095.744 -17237.498 -17237.498 274.23233 274.23233 43847.75 43847.75 803.08337 803.08337 Loop time of 15.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 5.758 ns/day, 4.168 hours/ns, 66.649 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 | 14.783 | 14.783 | 14.783 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049557 | 0.049557 | 0.049557 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15302 | 0.15302 | 0.15302 | 0.0 | 1.02 Other | | 0.01791 | | | 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: 790876 ave 790876 max 790876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790876 Ave neighs/atom = 197.719 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.884960270429, Press = -0.0858019591854458 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17095.744 -17095.744 -17237.498 -17237.498 274.23233 274.23233 43847.75 43847.75 803.08337 803.08337 68000 -17092.77 -17092.77 -17234.451 -17234.451 274.09194 274.09194 43894.885 43894.885 -1383.0812 -1383.0812 Loop time of 15.1445 on 1 procs for 1000 steps with 4000 atoms Performance: 5.705 ns/day, 4.207 hours/ns, 66.030 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 | 14.923 | 14.923 | 14.923 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049832 | 0.049832 | 0.049832 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15386 | 0.15386 | 0.15386 | 0.0 | 1.02 Other | | 0.01785 | | | 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: 790804 ave 790804 max 790804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790804 Ave neighs/atom = 197.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914778759879, Press = -0.154566940796583 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17092.77 -17092.77 -17234.451 -17234.451 274.09194 274.09194 43894.885 43894.885 -1383.0812 -1383.0812 69000 -17092.962 -17092.962 -17235.206 -17235.206 275.18067 275.18067 43874.013 43874.013 -18.533497 -18.533497 Loop time of 15.2897 on 1 procs for 1000 steps with 4000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.404 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 | 15.066 | 15.066 | 15.066 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049814 | 0.049814 | 0.049814 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15536 | 0.15536 | 0.15536 | 0.0 | 1.02 Other | | 0.01823 | | | 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: 789954 ave 789954 max 789954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789954 Ave neighs/atom = 197.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924027230547, Press = 0.42957803539839 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17092.962 -17092.962 -17235.206 -17235.206 275.18067 275.18067 43874.013 43874.013 -18.533497 -18.533497 70000 -17099.391 -17099.391 -17236.542 -17236.542 265.32854 265.32854 43839.08 43839.08 1511.9783 1511.9783 Loop time of 15.2319 on 1 procs for 1000 steps with 4000 atoms Performance: 5.672 ns/day, 4.231 hours/ns, 65.652 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.009 | 15.009 | 15.009 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049935 | 0.049935 | 0.049935 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15513 | 0.15513 | 0.15513 | 0.0 | 1.02 Other | | 0.01809 | | | 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: 789866 ave 789866 max 789866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789866 Ave neighs/atom = 197.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903804430942, Press = -0.0405284390574407 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17099.391 -17099.391 -17236.542 -17236.542 265.32854 265.32854 43839.08 43839.08 1511.9783 1511.9783 71000 -17094.971 -17094.971 -17234.928 -17234.928 270.75518 270.75518 43904.05 43904.05 -1621.425 -1621.425 Loop time of 15.5291 on 1 procs for 1000 steps with 4000 atoms Performance: 5.564 ns/day, 4.314 hours/ns, 64.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.303 | 15.303 | 15.303 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050579 | 0.050579 | 0.050579 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.15655 | 0.15655 | 0.15655 | 0.0 | 1.01 Other | | 0.01844 | | | 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: 790622 ave 790622 max 790622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790622 Ave neighs/atom = 197.655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903974397395, Press = -0.482140577605529 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17094.971 -17094.971 -17234.928 -17234.928 270.75518 270.75518 43904.05 43904.05 -1621.425 -1621.425 72000 -17100.033 -17100.033 -17238.981 -17238.981 268.80433 268.80433 43860.269 43860.269 322.48102 322.48102 Loop time of 15.0998 on 1 procs for 1000 steps with 4000 atoms Performance: 5.722 ns/day, 4.194 hours/ns, 66.226 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.878 | 14.878 | 14.878 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049721 | 0.049721 | 0.049721 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15464 | 0.15464 | 0.15464 | 0.0 | 1.02 Other | | 0.01791 | | | 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: 789892 ave 789892 max 789892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789892 Ave neighs/atom = 197.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876904469647, Press = 0.76159940142151 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17100.033 -17100.033 -17238.981 -17238.981 268.80433 268.80433 43860.269 43860.269 322.48102 322.48102 73000 -17094.355 -17094.355 -17237.546 -17237.546 277.01181 277.01181 43858.011 43858.011 509.87066 509.87066 Loop time of 15.5913 on 1 procs for 1000 steps with 4000 atoms Performance: 5.542 ns/day, 4.331 hours/ns, 64.138 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.366 | 15.366 | 15.366 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050192 | 0.050192 | 0.050192 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15656 | 0.15656 | 0.15656 | 0.0 | 1.00 Other | | 0.01816 | | | 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: 790386 ave 790386 max 790386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790386 Ave neighs/atom = 197.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857160352269, Press = -0.0885284026781175 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17094.355 -17094.355 -17237.546 -17237.546 277.01181 277.01181 43858.011 43858.011 509.87066 509.87066 74000 -17097 -17097 -17236.708 -17236.708 270.27412 270.27412 43865.354 43865.354 10.621301 10.621301 Loop time of 15.183 on 1 procs for 1000 steps with 4000 atoms Performance: 5.691 ns/day, 4.218 hours/ns, 65.863 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 | 14.961 | 14.961 | 14.961 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05012 | 0.05012 | 0.05012 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15418 | 0.15418 | 0.15418 | 0.0 | 1.02 Other | | 0.01797 | | | 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: 790276 ave 790276 max 790276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790276 Ave neighs/atom = 197.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852394500298, Press = -0.195646193835828 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17097 -17097 -17236.708 -17236.708 270.27412 270.27412 43865.354 43865.354 10.621301 10.621301 75000 -17092.51 -17092.51 -17235.046 -17235.046 275.74631 275.74631 43878.999 43878.999 -396.29672 -396.29672 Loop time of 15.3268 on 1 procs for 1000 steps with 4000 atoms Performance: 5.637 ns/day, 4.257 hours/ns, 65.245 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.104 | 15.104 | 15.104 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049882 | 0.049882 | 0.049882 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1548 | 0.1548 | 0.1548 | 0.0 | 1.01 Other | | 0.01816 | | | 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: 790190 ave 790190 max 790190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790190 Ave neighs/atom = 197.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856387080087, Press = -0.0938789907129147 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17092.51 -17092.51 -17235.046 -17235.046 275.74631 275.74631 43878.999 43878.999 -396.29672 -396.29672 76000 -17095.817 -17095.817 -17236.39 -17236.39 271.94809 271.94809 43890.718 43890.718 -1341.07 -1341.07 Loop time of 14.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 5.765 ns/day, 4.163 hours/ns, 66.726 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 | 14.766 | 14.766 | 14.766 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049385 | 0.049385 | 0.049385 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15351 | 0.15351 | 0.15351 | 0.0 | 1.02 Other | | 0.01782 | | | 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: 789946 ave 789946 max 789946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789946 Ave neighs/atom = 197.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868965886762, Press = 0.00551785064605691 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17095.817 -17095.817 -17236.39 -17236.39 271.94809 271.94809 43890.718 43890.718 -1341.07 -1341.07 77000 -17096.516 -17096.516 -17238.898 -17238.898 275.44741 275.44741 43841.451 43841.451 782.27492 782.27492 Loop time of 14.9554 on 1 procs for 1000 steps with 4000 atoms Performance: 5.777 ns/day, 4.154 hours/ns, 66.865 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 | 14.735 | 14.735 | 14.735 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049288 | 0.049288 | 0.049288 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 1.02 Other | | 0.01794 | | | 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: 789814 ave 789814 max 789814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789814 Ave neighs/atom = 197.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.895930438228, Press = 0.579554306293104 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17096.516 -17096.516 -17238.898 -17238.898 275.44741 275.44741 43841.451 43841.451 782.27492 782.27492 78000 -17093.139 -17093.139 -17235.253 -17235.253 274.92857 274.92857 43828.029 43828.029 1968.0539 1968.0539 Loop time of 15.3977 on 1 procs for 1000 steps with 4000 atoms Performance: 5.611 ns/day, 4.277 hours/ns, 64.945 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049615 | 0.049615 | 0.049615 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 1.01 Other | | 0.01813 | | | 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: 790602 ave 790602 max 790602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790602 Ave neighs/atom = 197.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906828922617, Press = -0.0916595477743391 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17093.139 -17093.139 -17235.253 -17235.253 274.92857 274.92857 43828.029 43828.029 1968.0539 1968.0539 79000 -17097.15 -17097.15 -17237.234 -17237.234 271.00034 271.00034 43903.851 43903.851 -1864.1043 -1864.1043 Loop time of 15.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 5.688 ns/day, 4.220 hours/ns, 65.830 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 | 14.969 | 14.969 | 14.969 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049596 | 0.049596 | 0.049596 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 1.02 Other | | 0.01807 | | | 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: 790506 ave 790506 max 790506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790506 Ave neighs/atom = 197.626 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.903633471036, Press = -0.537852145203278 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17097.15 -17097.15 -17237.234 -17237.234 271.00034 271.00034 43903.851 43903.851 -1864.1043 -1864.1043 80000 -17093.32 -17093.32 -17236.339 -17236.339 276.67858 276.67858 43884.962 43884.962 -849.00555 -849.00555 Loop time of 14.9716 on 1 procs for 1000 steps with 4000 atoms Performance: 5.771 ns/day, 4.159 hours/ns, 66.793 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 | 14.751 | 14.751 | 14.751 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049513 | 0.049513 | 0.049513 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15271 | 0.15271 | 0.15271 | 0.0 | 1.02 Other | | 0.01799 | | | 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: 789962 ave 789962 max 789962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789962 Ave neighs/atom = 197.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890751681202, Press = 0.299074549535163 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17093.32 -17093.32 -17236.339 -17236.339 276.67858 276.67858 43884.962 43884.962 -849.00555 -849.00555 81000 -17099.235 -17099.235 -17240.523 -17240.523 273.3319 273.3319 43855.127 43855.127 549.69845 549.69845 Loop time of 15.3378 on 1 procs for 1000 steps with 4000 atoms Performance: 5.633 ns/day, 4.261 hours/ns, 65.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.114 | 15.114 | 15.114 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050066 | 0.050066 | 0.050066 | 0.0 | 0.33 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.15553 | 0.15553 | 0.15553 | 0.0 | 1.01 Other | | 0.01824 | | | 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: 790194 ave 790194 max 790194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790194 Ave neighs/atom = 197.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879787423624, Press = 0.179919350832131 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17099.235 -17099.235 -17240.523 -17240.523 273.3319 273.3319 43855.127 43855.127 549.69845 549.69845 82000 -17093.923 -17093.923 -17233.848 -17233.848 270.69432 270.69432 43855.874 43855.874 758.22792 758.22792 Loop time of 15.1084 on 1 procs for 1000 steps with 4000 atoms Performance: 5.719 ns/day, 4.197 hours/ns, 66.188 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.887 | 14.887 | 14.887 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049707 | 0.049707 | 0.049707 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15362 | 0.15362 | 0.15362 | 0.0 | 1.02 Other | | 0.0177 | | | 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: 790596 ave 790596 max 790596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790596 Ave neighs/atom = 197.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867132619746, Press = 0.052163582739297 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17093.923 -17093.923 -17233.848 -17233.848 270.69432 270.69432 43855.874 43855.874 758.22792 758.22792 83000 -17101.309 -17101.309 -17240.703 -17240.703 269.66763 269.66763 43881.826 43881.826 -833.5842 -833.5842 Loop time of 15.2893 on 1 procs for 1000 steps with 4000 atoms Performance: 5.651 ns/day, 4.247 hours/ns, 65.405 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 | 15.067 | 15.067 | 15.067 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04979 | 0.04979 | 0.04979 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15481 | 0.15481 | 0.15481 | 0.0 | 1.01 Other | | 0.01787 | | | 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: 790284 ave 790284 max 790284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790284 Ave neighs/atom = 197.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.852909639803, Press = -0.2289496429973 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17101.309 -17101.309 -17240.703 -17240.703 269.66763 269.66763 43881.826 43881.826 -833.5842 -833.5842 84000 -17096.088 -17096.088 -17235.773 -17235.773 270.22974 270.22974 43877.651 43877.651 -586.1091 -586.1091 Loop time of 15.6247 on 1 procs for 1000 steps with 4000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.001 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 | 15.399 | 15.399 | 15.399 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050478 | 0.050478 | 0.050478 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15676 | 0.15676 | 0.15676 | 0.0 | 1.00 Other | | 0.01829 | | | 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: 790290 ave 790290 max 790290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790290 Ave neighs/atom = 197.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.849291714059, Press = 0.3535544526859 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17096.088 -17096.088 -17235.773 -17235.773 270.22974 270.22974 43877.651 43877.651 -586.1091 -586.1091 85000 -17094.072 -17094.072 -17237.458 -17237.458 277.39164 277.39164 43836.455 43836.455 1581.8689 1581.8689 Loop time of 15.3319 on 1 procs for 1000 steps with 4000 atoms Performance: 5.635 ns/day, 4.259 hours/ns, 65.223 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 | 15.107 | 15.107 | 15.107 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050427 | 0.050427 | 0.050427 | 0.0 | 0.33 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.15571 | 0.15571 | 0.15571 | 0.0 | 1.02 Other | | 0.01828 | | | 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: 789930 ave 789930 max 789930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789930 Ave neighs/atom = 197.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846433591241, Press = 0.0265689481967806 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17094.072 -17094.072 -17237.458 -17237.458 277.39164 277.39164 43836.455 43836.455 1581.8689 1581.8689 86000 -17095.757 -17095.757 -17235.32 -17235.32 269.99488 269.99488 43878.983 43878.983 -488.67911 -488.67911 Loop time of 15.414 on 1 procs for 1000 steps with 4000 atoms Performance: 5.605 ns/day, 4.282 hours/ns, 64.876 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 | 15.191 | 15.191 | 15.191 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049842 | 0.049842 | 0.049842 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15549 | 0.15549 | 0.15549 | 0.0 | 1.01 Other | | 0.01803 | | | 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: 790464 ave 790464 max 790464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790464 Ave neighs/atom = 197.616 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.857298335809, Press = -0.621781346615815 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17095.757 -17095.757 -17235.32 -17235.32 269.99488 269.99488 43878.983 43878.983 -488.67911 -488.67911 87000 -17091.831 -17091.831 -17235.531 -17235.531 277.99684 277.99684 43895.848 43895.848 -1121.3849 -1121.3849 Loop time of 15.3706 on 1 procs for 1000 steps with 4000 atoms Performance: 5.621 ns/day, 4.270 hours/ns, 65.059 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 | 15.145 | 15.145 | 15.145 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049831 | 0.049831 | 0.049831 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 1.02 Other | | 0.0182 | | | 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: 789876 ave 789876 max 789876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789876 Ave neighs/atom = 197.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858410059148, Press = 0.149246702629735 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17091.831 -17091.831 -17235.531 -17235.531 277.99684 277.99684 43895.848 43895.848 -1121.3849 -1121.3849 88000 -17096.731 -17096.731 -17238.473 -17238.473 274.21015 274.21015 43828.267 43828.267 1698.5653 1698.5653 Loop time of 15.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 5.668 ns/day, 4.235 hours/ns, 65.598 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.022 | 15.022 | 15.022 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049543 | 0.049543 | 0.049543 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 1.02 Other | | 0.01793 | | | 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: 789652 ave 789652 max 789652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789652 Ave neighs/atom = 197.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870187795221, Press = 0.495133702599635 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17096.731 -17096.731 -17238.473 -17238.473 274.21015 274.21015 43828.267 43828.267 1698.5653 1698.5653 89000 -17093.476 -17093.476 -17237.039 -17237.039 277.73198 277.73198 43853.106 43853.106 640.95985 640.95985 Loop time of 15.0427 on 1 procs for 1000 steps with 4000 atoms Performance: 5.744 ns/day, 4.179 hours/ns, 66.478 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 | 14.823 | 14.823 | 14.823 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049148 | 0.049148 | 0.049148 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15314 | 0.15314 | 0.15314 | 0.0 | 1.02 Other | | 0.01771 | | | 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: 790714 ave 790714 max 790714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790714 Ave neighs/atom = 197.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899779556112, Press = -0.784219419142252 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17093.476 -17093.476 -17237.039 -17237.039 277.73198 277.73198 43853.106 43853.106 640.95985 640.95985 90000 -17094.127 -17094.127 -17233.418 -17233.418 269.46788 269.46788 43929.677 43929.677 -2362.0185 -2362.0185 Loop time of 15.1713 on 1 procs for 1000 steps with 4000 atoms Performance: 5.695 ns/day, 4.214 hours/ns, 65.914 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 | 14.948 | 14.948 | 14.948 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050125 | 0.050125 | 0.050125 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15488 | 0.15488 | 0.15488 | 0.0 | 1.02 Other | | 0.01782 | | | 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: 790292 ave 790292 max 790292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790292 Ave neighs/atom = 197.573 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902975685942, Press = 0.236070047737767 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17094.127 -17094.127 -17233.418 -17233.418 269.46788 269.46788 43929.677 43929.677 -2362.0185 -2362.0185 91000 -17097.351 -17097.351 -17238.743 -17238.743 273.53344 273.53344 43861.214 43861.214 412.64948 412.64948 Loop time of 15.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 5.667 ns/day, 4.235 hours/ns, 65.586 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 | 15.024 | 15.024 | 15.024 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050061 | 0.050061 | 0.050061 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 1.01 Other | | 0.01786 | | | 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: 788704 ave 788704 max 788704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788704 Ave neighs/atom = 197.176 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.906245348162, Press = 0.31928921308921 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17097.351 -17097.351 -17238.743 -17238.743 273.53344 273.53344 43861.214 43861.214 412.64948 412.64948 92000 -17097.444 -17097.444 -17237.613 -17237.613 271.16789 271.16789 43864.011 43864.011 352.35194 352.35194 Loop time of 14.5359 on 1 procs for 1000 steps with 4000 atoms Performance: 5.944 ns/day, 4.038 hours/ns, 68.795 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 | 14.319 | 14.319 | 14.319 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0484 | 0.0484 | 0.0484 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 1.04 Other | | 0.01737 | | | 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: 790062 ave 790062 max 790062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790062 Ave neighs/atom = 197.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90167706912, Press = -0.11381728135195 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17097.444 -17097.444 -17237.613 -17237.613 271.16789 271.16789 43864.011 43864.011 352.35194 352.35194 93000 -17095.209 -17095.209 -17235.869 -17235.869 272.1173 272.1173 43896.482 43896.482 -1268.6497 -1268.6497 Loop time of 15.1492 on 1 procs for 1000 steps with 4000 atoms Performance: 5.703 ns/day, 4.208 hours/ns, 66.010 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 | 14.928 | 14.928 | 14.928 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049323 | 0.049323 | 0.049323 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15363 | 0.15363 | 0.15363 | 0.0 | 1.01 Other | | 0.0179 | | | 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: 789962 ave 789962 max 789962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789962 Ave neighs/atom = 197.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883478652983, Press = -0.131265474920204 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17095.209 -17095.209 -17235.869 -17235.869 272.1173 272.1173 43896.482 43896.482 -1268.6497 -1268.6497 94000 -17098.455 -17098.455 -17239.571 -17239.571 273.00015 273.00015 43864.592 43864.592 -57.210141 -57.210141 Loop time of 15.2148 on 1 procs for 1000 steps with 4000 atoms Performance: 5.679 ns/day, 4.226 hours/ns, 65.725 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 | 14.991 | 14.991 | 14.991 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04972 | 0.04972 | 0.04972 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15548 | 0.15548 | 0.15548 | 0.0 | 1.02 Other | | 0.01836 | | | 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: 789534 ave 789534 max 789534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789534 Ave neighs/atom = 197.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880172594189, Press = 0.333586223444262 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17098.455 -17098.455 -17239.571 -17239.571 273.00015 273.00015 43864.592 43864.592 -57.210141 -57.210141 95000 -17093.025 -17093.025 -17235.471 -17235.471 275.57161 275.57161 43852.741 43852.741 931.31886 931.31886 Loop time of 15.0678 on 1 procs for 1000 steps with 4000 atoms Performance: 5.734 ns/day, 4.185 hours/ns, 66.367 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.847 | 14.847 | 14.847 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049439 | 0.049439 | 0.049439 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 1.02 Other | | 0.01795 | | | 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: 790146 ave 790146 max 790146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790146 Ave neighs/atom = 197.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889096880818, Press = -0.0940848979093943 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17093.025 -17093.025 -17235.471 -17235.471 275.57161 275.57161 43852.741 43852.741 931.31886 931.31886 96000 -17096.624 -17096.624 -17234.834 -17234.834 267.37653 267.37653 43873.272 43873.272 -163.94065 -163.94065 Loop time of 15.2721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.657 ns/day, 4.242 hours/ns, 65.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.048 | 15.048 | 15.048 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049937 | 0.049937 | 0.049937 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15591 | 0.15591 | 0.15591 | 0.0 | 1.02 Other | | 0.01815 | | | 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: 789904 ave 789904 max 789904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789904 Ave neighs/atom = 197.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.889163626269, Press = -0.591013374988877 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17096.624 -17096.624 -17234.834 -17234.834 267.37653 267.37653 43873.272 43873.272 -163.94065 -163.94065 97000 -17096 -17096 -17233.391 -17233.391 265.79219 265.79219 43941.409 43941.409 -3299.177 -3299.177 Loop time of 14.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 5.795 ns/day, 4.142 hours/ns, 67.069 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 | 14.69 | 14.69 | 14.69 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049042 | 0.049042 | 0.049042 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.153 | 0.153 | 0.153 | 0.0 | 1.03 Other | | 0.01765 | | | 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: 790006 ave 790006 max 790006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790006 Ave neighs/atom = 197.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886150747338, Press = 0.131506153087201 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17096 -17096 -17233.391 -17233.391 265.79219 265.79219 43941.409 43941.409 -3299.177 -3299.177 98000 -17099.402 -17099.402 -17242.034 -17242.034 275.93281 275.93281 43826.472 43826.472 1472.1298 1472.1298 Loop time of 14.915 on 1 procs for 1000 steps with 4000 atoms Performance: 5.793 ns/day, 4.143 hours/ns, 67.047 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049198 | 0.049198 | 0.049198 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 1.03 Other | | 0.0177 | | | 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: 788748 ave 788748 max 788748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788748 Ave neighs/atom = 197.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.869011296994, Press = 0.881857537093796 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17099.402 -17099.402 -17242.034 -17242.034 275.93281 275.93281 43826.472 43826.472 1472.1298 1472.1298 99000 -17096.802 -17096.802 -17237.018 -17237.018 271.2574 271.2574 43832.657 43832.657 1482.2227 1482.2227 Loop time of 15.1373 on 1 procs for 1000 steps with 4000 atoms Performance: 5.708 ns/day, 4.205 hours/ns, 66.062 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 | 14.916 | 14.916 | 14.916 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049431 | 0.049431 | 0.049431 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 1.02 Other | | 0.01779 | | | 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: 790956 ave 790956 max 790956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790956 Ave neighs/atom = 197.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874424233536, Press = -0.0511820507021278 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17096.802 -17096.802 -17237.018 -17237.018 271.2574 271.2574 43832.657 43832.657 1482.2227 1482.2227 100000 -17093.685 -17093.685 -17232.648 -17232.648 268.83254 268.83254 43887.767 43887.767 -829.6628 -829.6628 Loop time of 14.639 on 1 procs for 1000 steps with 4000 atoms Performance: 5.902 ns/day, 4.066 hours/ns, 68.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.423 | 14.423 | 14.423 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048192 | 0.048192 | 0.048192 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15076 | 0.15076 | 0.15076 | 0.0 | 1.03 Other | | 0.01745 | | | 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: 790572 ave 790572 max 790572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790572 Ave neighs/atom = 197.643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86492255607, Press = -0.221880431985628 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17093.685 -17093.685 -17232.648 -17232.648 268.83254 268.83254 43887.767 43887.767 -829.6628 -829.6628 101000 -17100.359 -17100.359 -17241.23 -17241.23 272.52364 272.52364 43870.538 43870.538 -563.20178 -563.20178 Loop time of 15.1354 on 1 procs for 1000 steps with 4000 atoms Performance: 5.708 ns/day, 4.204 hours/ns, 66.070 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 | 14.914 | 14.914 | 14.914 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049496 | 0.049496 | 0.049496 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1541 | 0.1541 | 0.1541 | 0.0 | 1.02 Other | | 0.01811 | | | 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: 789724 ave 789724 max 789724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789724 Ave neighs/atom = 197.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855074640666, Press = 0.132224965625061 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17100.359 -17100.359 -17241.23 -17241.23 272.52364 272.52364 43870.538 43870.538 -563.20178 -563.20178 102000 -17095.073 -17095.073 -17238.212 -17238.212 276.91116 276.91116 43869.928 43869.928 -314.01636 -314.01636 Loop time of 15.3876 on 1 procs for 1000 steps with 4000 atoms Performance: 5.615 ns/day, 4.274 hours/ns, 64.987 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 | 15.163 | 15.163 | 15.163 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050081 | 0.050081 | 0.050081 | 0.0 | 0.33 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.15619 | 0.15619 | 0.15619 | 0.0 | 1.02 Other | | 0.01834 | | | 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: 790920 ave 790920 max 790920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790920 Ave neighs/atom = 197.73 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844693966055, Press = 0.282921617561324 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17095.073 -17095.073 -17238.212 -17238.212 276.91116 276.91116 43869.928 43869.928 -314.01636 -314.01636 103000 -17092.132 -17092.132 -17234.657 -17234.657 275.72421 275.72421 43836.627 43836.627 1726.0423 1726.0423 Loop time of 15.0783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.730 ns/day, 4.188 hours/ns, 66.321 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 | 14.856 | 14.856 | 14.856 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049814 | 0.049814 | 0.049814 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15432 | 0.15432 | 0.15432 | 0.0 | 1.02 Other | | 0.01835 | | | 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: 790330 ave 790330 max 790330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790330 Ave neighs/atom = 197.583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835258576179, Press = 0.126367313185899 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17092.132 -17092.132 -17234.657 -17234.657 275.72421 275.72421 43836.627 43836.627 1726.0423 1726.0423 104000 -17096.991 -17096.991 -17236.751 -17236.751 270.37556 270.37556 43840.536 43840.536 1238.5244 1238.5244 Loop time of 14.6912 on 1 procs for 1000 steps with 4000 atoms Performance: 5.881 ns/day, 4.081 hours/ns, 68.068 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 | 14.474 | 14.474 | 14.474 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048261 | 0.048261 | 0.048261 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15161 | 0.15161 | 0.15161 | 0.0 | 1.03 Other | | 0.0174 | | | 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: 790256 ave 790256 max 790256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790256 Ave neighs/atom = 197.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847802155205, Press = -0.298563965625686 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17096.991 -17096.991 -17236.751 -17236.751 270.37556 270.37556 43840.536 43840.536 1238.5244 1238.5244 105000 -17091.913 -17091.913 -17232.926 -17232.926 272.79984 272.79984 43911.671 43911.671 -1928.7185 -1928.7185 Loop time of 14.28 on 1 procs for 1000 steps with 4000 atoms Performance: 6.050 ns/day, 3.967 hours/ns, 70.028 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.066 | 14.066 | 14.066 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048737 | 0.048737 | 0.048737 | 0.0 | 0.34 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14857 | 0.14857 | 0.14857 | 0.0 | 1.04 Other | | 0.01712 | | | 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: 790656 ave 790656 max 790656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790656 Ave neighs/atom = 197.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868288621387, Press = -0.102800130905157 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17091.913 -17091.913 -17232.926 -17232.926 272.79984 272.79984 43911.671 43911.671 -1928.7185 -1928.7185 106000 -17095.613 -17095.613 -17238.324 -17238.324 276.08569 276.08569 43844.5 43844.5 995.43812 995.43812 Loop time of 13.8916 on 1 procs for 1000 steps with 4000 atoms Performance: 6.220 ns/day, 3.859 hours/ns, 71.986 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 | 13.68 | 13.68 | 13.68 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047399 | 0.047399 | 0.047399 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 1.06 Other | | 0.01695 | | | 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: 789180 ave 789180 max 789180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789180 Ave neighs/atom = 197.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877632214999, Press = 0.625353461633343 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17095.613 -17095.613 -17238.324 -17238.324 276.08569 276.08569 43844.5 43844.5 995.43812 995.43812 107000 -17099.256 -17099.256 -17237.984 -17237.984 268.37886 268.37886 43806.75 43806.75 2603.6695 2603.6695 Loop time of 14.1658 on 1 procs for 1000 steps with 4000 atoms Performance: 6.099 ns/day, 3.935 hours/ns, 70.593 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 | 13.953 | 13.953 | 13.953 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047084 | 0.047084 | 0.047084 | 0.0 | 0.33 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14833 | 0.14833 | 0.14833 | 0.0 | 1.05 Other | | 0.01701 | | | 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: 790640 ave 790640 max 790640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790640 Ave neighs/atom = 197.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883916804402, Press = 0.126469781978657 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17099.256 -17099.256 -17237.984 -17237.984 268.37886 268.37886 43806.75 43806.75 2603.6695 2603.6695 108000 -17095.726 -17095.726 -17236.048 -17236.048 271.46394 271.46394 43863.176 43863.176 134.7579 134.7579 Loop time of 14.1548 on 1 procs for 1000 steps with 4000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.648 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 | 13.943 | 13.943 | 13.943 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046944 | 0.046944 | 0.046944 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 1.05 Other | | 0.01678 | | | 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: 791012 ave 791012 max 791012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 791012 Ave neighs/atom = 197.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871167426851, Press = -0.285848573258511 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17095.726 -17095.726 -17236.048 -17236.048 271.46394 271.46394 43863.176 43863.176 134.7579 134.7579 109000 -17097.698 -17097.698 -17237.412 -17237.412 270.28655 270.28655 43895.753 43895.753 -1444.7611 -1444.7611 Loop time of 14.2188 on 1 procs for 1000 steps with 4000 atoms Performance: 6.076 ns/day, 3.950 hours/ns, 70.329 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 | 14.006 | 14.006 | 14.006 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047458 | 0.047458 | 0.047458 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 1.04 Other | | 0.01701 | | | 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: 790150 ave 790150 max 790150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790150 Ave neighs/atom = 197.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873276153634, Press = -0.154380646768554 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17097.698 -17097.698 -17237.412 -17237.412 270.28655 270.28655 43895.753 43895.753 -1444.7611 -1444.7611 110000 -17096.16 -17096.16 -17236.721 -17236.721 271.9246 271.9246 43869.272 43869.272 -141.24992 -141.24992 Loop time of 14.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 6.074 ns/day, 3.952 hours/ns, 70.296 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 | 14.012 | 14.012 | 14.012 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047624 | 0.047624 | 0.047624 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 1.05 Other | | 0.01701 | | | 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: 790034 ave 790034 max 790034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790034 Ave neighs/atom = 197.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858886457607, Press = 0.208750500005188 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17096.16 -17096.16 -17236.721 -17236.721 271.9246 271.9246 43869.272 43869.272 -141.24992 -141.24992 111000 -17094.029 -17094.029 -17236.925 -17236.925 276.44322 276.44322 43872.802 43872.802 -296.03279 -296.03279 Loop time of 14.9368 on 1 procs for 1000 steps with 4000 atoms Performance: 5.784 ns/day, 4.149 hours/ns, 66.949 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 | 14.718 | 14.718 | 14.718 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048661 | 0.048661 | 0.048661 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 1.02 Other | | 0.0176 | | | 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: 790248 ave 790248 max 790248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790248 Ave neighs/atom = 197.562 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870453040052, Press = 0.383744943183067 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17094.029 -17094.029 -17236.925 -17236.925 276.44322 276.44322 43872.802 43872.802 -296.03279 -296.03279 112000 -17095.359 -17095.359 -17236.267 -17236.267 272.59559 272.59559 43820.044 43820.044 2208.3194 2208.3194 Loop time of 14.0123 on 1 procs for 1000 steps with 4000 atoms Performance: 6.166 ns/day, 3.892 hours/ns, 71.366 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 | 13.801 | 13.801 | 13.801 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046991 | 0.046991 | 0.046991 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14723 | 0.14723 | 0.14723 | 0.0 | 1.05 Other | | 0.01676 | | | 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: 790300 ave 790300 max 790300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790300 Ave neighs/atom = 197.575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.871506542537, Press = 0.301845279223802 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17095.359 -17095.359 -17236.267 -17236.267 272.59559 272.59559 43820.044 43820.044 2208.3194 2208.3194 113000 -17100.698 -17100.698 -17240.13 -17240.13 269.74018 269.74018 43837.278 43837.278 1166.787 1166.787 Loop time of 13.4683 on 1 procs for 1000 steps with 4000 atoms Performance: 6.415 ns/day, 3.741 hours/ns, 74.248 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 | 13.262 | 13.262 | 13.262 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045384 | 0.045384 | 0.045384 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14422 | 0.14422 | 0.14422 | 0.0 | 1.07 Other | | 0.01635 | | | 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: 790776 ave 790776 max 790776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790776 Ave neighs/atom = 197.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865162070813, Press = -0.319312961136974 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17100.698 -17100.698 -17240.13 -17240.13 269.74018 269.74018 43837.278 43837.278 1166.787 1166.787 114000 -17093.355 -17093.355 -17234.5 -17234.5 273.05345 273.05345 43890.112 43890.112 -692.84169 -692.84169 Loop time of 14.6072 on 1 procs for 1000 steps with 4000 atoms Performance: 5.915 ns/day, 4.058 hours/ns, 68.459 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 | 14.392 | 14.392 | 14.392 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047612 | 0.047612 | 0.047612 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15016 | 0.15016 | 0.15016 | 0.0 | 1.03 Other | | 0.01716 | | | 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: 790988 ave 790988 max 790988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790988 Ave neighs/atom = 197.747 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860345399152, Press = -0.243640180295367 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17093.355 -17093.355 -17234.5 -17234.5 273.05345 273.05345 43890.112 43890.112 -692.84169 -692.84169 115000 -17098.116 -17098.116 -17237.156 -17237.156 268.98267 268.98267 43876.234 43876.234 -422.5602 -422.5602 Loop time of 13.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.421 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 | 13.6 | 13.6 | 13.6 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046011 | 0.046011 | 0.046011 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14597 | 0.14597 | 0.14597 | 0.0 | 1.06 Other | | 0.0165 | | | 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: 789450 ave 789450 max 789450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789450 Ave neighs/atom = 197.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.860021438641, Press = 0.380738770433854 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17098.116 -17098.116 -17237.156 -17237.156 268.98267 268.98267 43876.234 43876.234 -422.5602 -422.5602 116000 -17092.01 -17092.01 -17235.884 -17235.884 278.33425 278.33425 43834.677 43834.677 1562.6244 1562.6244 Loop time of 14.3537 on 1 procs for 1000 steps with 4000 atoms Performance: 6.019 ns/day, 3.987 hours/ns, 69.668 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 | 14.139 | 14.139 | 14.139 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048809 | 0.048809 | 0.048809 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14866 | 0.14866 | 0.14866 | 0.0 | 1.04 Other | | 0.01729 | | | 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: 790194 ave 790194 max 790194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790194 Ave neighs/atom = 197.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861580570114, Press = 0.304100623396819 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17092.01 -17092.01 -17235.884 -17235.884 278.33425 278.33425 43834.677 43834.677 1562.6244 1562.6244 117000 -17099.198 -17099.198 -17238.847 -17238.847 270.16042 270.16042 43843.436 43843.436 865.19027 865.19027 Loop time of 14.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 5.901 ns/day, 4.067 hours/ns, 68.304 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 | 14.425 | 14.425 | 14.425 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047945 | 0.047945 | 0.047945 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 1.03 Other | | 0.0173 | | | 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: 790552 ave 790552 max 790552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790552 Ave neighs/atom = 197.638 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866997737581, Press = -0.216210373334312 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17099.198 -17099.198 -17238.847 -17238.847 270.16042 270.16042 43843.436 43843.436 865.19027 865.19027 118000 -17096.135 -17096.135 -17236.267 -17236.267 271.09459 271.09459 43897.274 43897.274 -1486.0325 -1486.0325 Loop time of 13.7037 on 1 procs for 1000 steps with 4000 atoms Performance: 6.305 ns/day, 3.807 hours/ns, 72.973 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 | 13.495 | 13.495 | 13.495 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04635 | 0.04635 | 0.04635 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14584 | 0.14584 | 0.14584 | 0.0 | 1.06 Other | | 0.01673 | | | 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: 790466 ave 790466 max 790466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790466 Ave neighs/atom = 197.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868574964692, Press = -0.390752422156269 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17096.135 -17096.135 -17236.267 -17236.267 271.09459 271.09459 43897.274 43897.274 -1486.0325 -1486.0325 119000 -17092.082 -17092.082 -17234.66 -17234.66 275.82662 275.82662 43891.602 43891.602 -824.40877 -824.40877 Loop time of 14.1311 on 1 procs for 1000 steps with 4000 atoms Performance: 6.114 ns/day, 3.925 hours/ns, 70.766 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 | 13.918 | 13.918 | 13.918 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047637 | 0.047637 | 0.047637 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14777 | 0.14777 | 0.14777 | 0.0 | 1.05 Other | | 0.01722 | | | 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: 789654 ave 789654 max 789654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789654 Ave neighs/atom = 197.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874524595832, Press = 0.169518140768605 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17092.082 -17092.082 -17234.66 -17234.66 275.82662 275.82662 43891.602 43891.602 -824.40877 -824.40877 120000 -17095.914 -17095.914 -17238.215 -17238.215 275.29016 275.29016 43853.499 43853.499 511.05255 511.05255 Loop time of 14.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.257 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 | 14.021 | 14.021 | 14.021 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047094 | 0.047094 | 0.047094 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 1.04 Other | | 0.01687 | | | 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: 789608 ave 789608 max 789608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789608 Ave neighs/atom = 197.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890996676404, Press = 0.0392310261975264 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17095.914 -17095.914 -17238.215 -17238.215 275.29016 275.29016 43853.499 43853.499 511.05255 511.05255 121000 -17094.912 -17094.912 -17236.398 -17236.398 273.71423 273.71423 43869.701 43869.701 -276.59414 -276.59414 Loop time of 14.2549 on 1 procs for 1000 steps with 4000 atoms Performance: 6.061 ns/day, 3.960 hours/ns, 70.151 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.042 | 14.042 | 14.042 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04732 | 0.04732 | 0.04732 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 1.04 Other | | 0.01698 | | | 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: 790734 ave 790734 max 790734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790734 Ave neighs/atom = 197.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886453993479, Press = -0.292700749836324 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17094.912 -17094.912 -17236.398 -17236.398 273.71423 273.71423 43869.701 43869.701 -276.59414 -276.59414 122000 -17093.919 -17093.919 -17233.525 -17233.525 270.07602 270.07602 43958.216 43958.216 -4543.5409 -4543.5409 Loop time of 13.7328 on 1 procs for 1000 steps with 4000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.818 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 | 13.524 | 13.524 | 13.524 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046314 | 0.046314 | 0.046314 | 0.0 | 0.34 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.14553 | 0.14553 | 0.14553 | 0.0 | 1.06 Other | | 0.01651 | | | 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: 790044 ave 790044 max 790044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790044 Ave neighs/atom = 197.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.883617923047, Press = 0.376040767897187 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17093.919 -17093.919 -17233.525 -17233.525 270.07602 270.07602 43958.216 43958.216 -4543.5409 -4543.5409 123000 -17099.309 -17099.309 -17238.405 -17238.405 269.08913 269.08913 43820.881 43820.881 1726.1685 1726.1685 Loop time of 14.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 5.822 ns/day, 4.122 hours/ns, 67.388 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 | 14.621 | 14.621 | 14.621 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048186 | 0.048186 | 0.048186 | 0.0 | 0.32 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 1.03 Other | | 0.01762 | | | 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: 788908 ave 788908 max 788908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788908 Ave neighs/atom = 197.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874514275396, Press = 0.443194649457165 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17099.309 -17099.309 -17238.405 -17238.405 269.08913 269.08913 43820.881 43820.881 1726.1685 1726.1685 124000 -17097.215 -17097.215 -17237.193 -17237.193 270.79731 270.79731 43832.658 43832.658 1401.008 1401.008 Loop time of 14.5642 on 1 procs for 1000 steps with 4000 atoms Performance: 5.932 ns/day, 4.046 hours/ns, 68.661 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 | 14.349 | 14.349 | 14.349 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047955 | 0.047955 | 0.047955 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15043 | 0.15043 | 0.15043 | 0.0 | 1.03 Other | | 0.0172 | | | 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: 790696 ave 790696 max 790696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790696 Ave neighs/atom = 197.674 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.882601411419, Press = -0.319308629814618 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17097.215 -17097.215 -17237.193 -17237.193 270.79731 270.79731 43832.658 43832.658 1401.008 1401.008 125000 -17092.077 -17092.077 -17232.446 -17232.446 271.55434 271.55434 43908.634 43908.634 -1725.8065 -1725.8065 Loop time of 14.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 6.161 ns/day, 3.896 hours/ns, 71.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.813 | 13.813 | 13.813 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046448 | 0.046448 | 0.046448 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.14739 | 0.14739 | 0.14739 | 0.0 | 1.05 Other | | 0.0168 | | | 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: 790776 ave 790776 max 790776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790776 Ave neighs/atom = 197.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.894653804585, Press = -0.0413086676160913 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17092.077 -17092.077 -17232.446 -17232.446 271.55434 271.55434 43908.634 43908.634 -1725.8065 -1725.8065 126000 -17097.647 -17097.647 -17236.992 -17236.992 269.57249 269.57249 43861.743 43861.743 63.357154 63.357154 Loop time of 14.4786 on 1 procs for 1000 steps with 4000 atoms Performance: 5.967 ns/day, 4.022 hours/ns, 69.068 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 | 14.264 | 14.264 | 14.264 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04756 | 0.04756 | 0.04756 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 1.04 Other | | 0.01722 | | | 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: 789168 ave 789168 max 789168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789168 Ave neighs/atom = 197.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899190238855, Press = 0.248586727933067 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17097.647 -17097.647 -17236.992 -17236.992 269.57249 269.57249 43861.743 43861.743 63.357154 63.357154 127000 -17090.499 -17090.499 -17233.713 -17233.713 277.05632 277.05632 43853.625 43853.625 924.84753 924.84753 Loop time of 14.8447 on 1 procs for 1000 steps with 4000 atoms Performance: 5.820 ns/day, 4.124 hours/ns, 67.364 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 | 14.627 | 14.627 | 14.627 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048374 | 0.048374 | 0.048374 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.152 | 0.152 | 0.152 | 0.0 | 1.02 Other | | 0.01735 | | | 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: 790358 ave 790358 max 790358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790358 Ave neighs/atom = 197.589 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904908581326, Press = 0.121542549522348 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17090.499 -17090.499 -17233.713 -17233.713 277.05632 277.05632 43853.625 43853.625 924.84753 924.84753 128000 -17097.952 -17097.952 -17237.51 -17237.51 269.98468 269.98468 43874.883 43874.883 -365.4419 -365.4419 Loop time of 13.5651 on 1 procs for 1000 steps with 4000 atoms Performance: 6.369 ns/day, 3.768 hours/ns, 73.718 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 | 13.358 | 13.358 | 13.358 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045764 | 0.045764 | 0.045764 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1447 | 0.1447 | 0.1447 | 0.0 | 1.07 Other | | 0.01621 | | | 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: 790096 ave 790096 max 790096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790096 Ave neighs/atom = 197.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.919365085418, Press = 0.0640322199419559 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17097.952 -17097.952 -17237.51 -17237.51 269.98468 269.98468 43874.883 43874.883 -365.4419 -365.4419 129000 -17097.639 -17097.639 -17237.388 -17237.388 270.35379 270.35379 43876.2 43876.2 -445.44378 -445.44378 Loop time of 14.71 on 1 procs for 1000 steps with 4000 atoms Performance: 5.874 ns/day, 4.086 hours/ns, 67.981 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 | 14.493 | 14.493 | 14.493 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048364 | 0.048364 | 0.048364 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 1.03 Other | | 0.01744 | | | 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: 790146 ave 790146 max 790146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790146 Ave neighs/atom = 197.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.924139328581, Press = 0.0902719596050301 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17097.639 -17097.639 -17237.388 -17237.388 270.35379 270.35379 43876.2 43876.2 -445.44378 -445.44378 130000 -17095.185 -17095.185 -17235.388 -17235.388 271.23067 271.23067 43867.103 43867.103 433.48441 433.48441 Loop time of 14.4402 on 1 procs for 1000 steps with 4000 atoms Performance: 5.983 ns/day, 4.011 hours/ns, 69.251 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 | 14.225 | 14.225 | 14.225 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047473 | 0.047473 | 0.047473 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 1.04 Other | | 0.01781 | | | 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: 790284 ave 790284 max 790284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790284 Ave neighs/atom = 197.571 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.921500209548, Press = 0.124351546751397 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17095.185 -17095.185 -17235.388 -17235.388 271.23067 271.23067 43867.103 43867.103 433.48441 433.48441 131000 -17097.273 -17097.273 -17238.857 -17238.857 273.90415 273.90415 43839.734 43839.734 1130.6483 1130.6483 Loop time of 14.5381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.943 ns/day, 4.038 hours/ns, 68.785 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 | 14.323 | 14.323 | 14.323 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047976 | 0.047976 | 0.047976 | 0.0 | 0.33 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.15026 | 0.15026 | 0.15026 | 0.0 | 1.03 Other | | 0.01726 | | | 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: 790140 ave 790140 max 790140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790140 Ave neighs/atom = 197.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923357494077, Press = -0.05676831586635 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17097.273 -17097.273 -17238.857 -17238.857 273.90415 273.90415 43839.734 43839.734 1130.6483 1130.6483 132000 -17092.133 -17092.133 -17233.178 -17233.178 272.86112 272.86112 43885.87 43885.87 -507.34662 -507.34662 Loop time of 14.4595 on 1 procs for 1000 steps with 4000 atoms Performance: 5.975 ns/day, 4.017 hours/ns, 69.159 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 | 14.245 | 14.245 | 14.245 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047674 | 0.047674 | 0.047674 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14998 | 0.14998 | 0.14998 | 0.0 | 1.04 Other | | 0.01716 | | | 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: 790720 ave 790720 max 790720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790720 Ave neighs/atom = 197.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935440279456, Press = -0.319989225251705 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17092.133 -17092.133 -17233.178 -17233.178 272.86112 272.86112 43885.87 43885.87 -507.34662 -507.34662 133000 -17095.425 -17095.425 -17236.995 -17236.995 273.87624 273.87624 43918.434 43918.434 -2503.4323 -2503.4323 Loop time of 14.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 5.962 ns/day, 4.026 hours/ns, 69.000 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 | 14.277 | 14.277 | 14.277 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04796 | 0.04796 | 0.04796 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 1.04 Other | | 0.01718 | | | 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: 789550 ave 789550 max 789550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789550 Ave neighs/atom = 197.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.944924132461, Press = 0.301409459160103 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17095.425 -17095.425 -17236.995 -17236.995 273.87624 273.87624 43918.434 43918.434 -2503.4323 -2503.4323 134000 -17096.06 -17096.06 -17238.016 -17238.016 274.6232 274.6232 43845.374 43845.374 1195.9655 1195.9655 Loop time of 14.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 6.162 ns/day, 3.895 hours/ns, 71.319 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 | 13.811 | 13.811 | 13.811 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046604 | 0.046604 | 0.046604 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14692 | 0.14692 | 0.14692 | 0.0 | 1.05 Other | | 0.0167 | | | 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: 789588 ave 789588 max 789588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789588 Ave neighs/atom = 197.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960224011625, Press = 0.275865741775812 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17096.06 -17096.06 -17238.016 -17238.016 274.6232 274.6232 43845.374 43845.374 1195.9655 1195.9655 135000 -17092.867 -17092.867 -17236.39 -17236.39 277.65511 277.65511 43869.434 43869.434 -59.675522 -59.675522 Loop time of 13.4636 on 1 procs for 1000 steps with 4000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.274 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 | 13.258 | 13.258 | 13.258 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045514 | 0.045514 | 0.045514 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.144 | 0.144 | 0.144 | 0.0 | 1.07 Other | | 0.01618 | | | 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: 790356 ave 790356 max 790356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 790356 Ave neighs/atom = 197.589 Neighbor list builds = 0 Dangerous builds = 0 43866.20715311 LAMMPS calculation completed