LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_EAM_BonnyCastinBullens_2013_FeCrW__SM_699257350704_001 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 23 Jun 2022 # Lattice spacing in x,y,z = 2.8660072 2.8660072 2.8660072 Created orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.660072 28.660072 28.660072) create_atoms CPU = 0.000 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23541.3760861316 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_699257350704_001#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 8 8 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair eam/alloy, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard (2) pair eam/fs, perpetual, copy from (1) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8126.7241 -8126.7241 -8202.4715 -8202.4715 293.15 293.15 23541.376 23541.376 3436.7931 3436.7931 1000 -8051.1538 -8051.1538 -8128.6152 -8128.6152 299.78362 299.78362 23590.104 23590.104 791.85353 791.85353 Loop time of 12.7981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.751 ns/day, 3.555 hours/ns, 78.136 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030418 | 0.030418 | 0.030418 | 0.0 | 0.24 Output | 0.00012359 | 0.00012359 | 0.00012359 | 0.0 | 0.00 Modify | 0.091603 | 0.091603 | 0.091603 | 0.0 | 0.72 Other | | 0.05043 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8051.1538 -8051.1538 -8128.6152 -8128.6152 299.78362 299.78362 23590.104 23590.104 791.85353 791.85353 2000 -8048.3387 -8048.3387 -8128.6536 -8128.6536 310.827 310.827 23614.544 23614.544 -878.73305 -878.73305 Loop time of 17.1512 on 1 procs for 1000 steps with 2000 atoms Performance: 5.038 ns/day, 4.764 hours/ns, 58.305 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.962 | 16.962 | 16.962 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049722 | 0.049722 | 0.049722 | 0.0 | 0.29 Output | 9.2143e-05 | 9.2143e-05 | 9.2143e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.71 Other | | 0.01779 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137097 ave 137097 max 137097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137097 Ave neighs/atom = 68.5485 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8048.3387 -8048.3387 -8128.6536 -8128.6536 310.827 310.827 23614.544 23614.544 -878.73305 -878.73305 3000 -8052.7522 -8052.7522 -8120.5357 -8120.5357 262.32914 262.32914 23651.52 23651.52 -4801.8955 -4801.8955 Loop time of 15.1737 on 1 procs for 1000 steps with 2000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.903 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.915 | 14.915 | 14.915 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089633 | 0.089633 | 0.089633 | 0.0 | 0.59 Output | 8.3016e-05 | 8.3016e-05 | 8.3016e-05 | 0.0 | 0.00 Modify | 0.16185 | 0.16185 | 0.16185 | 0.0 | 1.07 Other | | 0.0068 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136871 ave 136871 max 136871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136871 Ave neighs/atom = 68.4355 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8052.7522 -8052.7522 -8120.5357 -8120.5357 262.32914 262.32914 23651.52 23651.52 -4801.8955 -4801.8955 4000 -8048.4971 -8048.4971 -8123.7116 -8123.7116 291.08802 291.08802 23630.245 23630.245 -2481.3641 -2481.3641 Loop time of 15.1972 on 1 procs for 1000 steps with 2000 atoms Performance: 5.685 ns/day, 4.221 hours/ns, 65.802 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.042 | 15.042 | 15.042 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051759 | 0.051759 | 0.051759 | 0.0 | 0.57 Output | 4.278e-05 | 4.278e-05 | 4.278e-05 | 0.0 | 0.00 Modify | 0.083965 | 0.083965 | 0.083965 | 0.0 | 0.93 Other | | 0.006308 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137621 ave 137621 max 137621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137621 Ave neighs/atom = 68.8105 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) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8037.8761 -8037.8761 -8119.4834 -8119.4834 315.82883 315.82883 23631.195 23631.195 -2153.3758 -2153.3758 5000 -8041.7969 -8041.7969 -8121.26 -8121.26 307.53046 307.53046 23591.504 23591.504 1447.7622 1447.7622 Loop time of 16.3268 on 1 procs for 1000 steps with 2000 atoms Performance: 5.292 ns/day, 4.535 hours/ns, 61.249 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.164 | 16.164 | 16.164 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037288 | 0.037288 | 0.037288 | 0.0 | 0.23 Output | 4.7268e-05 | 4.7268e-05 | 4.7268e-05 | 0.0 | 0.00 Modify | 0.10048 | 0.10048 | 0.10048 | 0.0 | 0.62 Other | | 0.02499 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137300 ave 137300 max 137300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137300 Ave neighs/atom = 68.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 303.789888374175, Press = 708.153314523764 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8041.7969 -8041.7969 -8121.26 -8121.26 307.53046 307.53046 23591.504 23591.504 1447.7622 1447.7622 6000 -8040.0301 -8040.0301 -8121.2932 -8121.2932 314.49674 314.49674 23602.256 23602.256 610.14107 610.14107 Loop time of 20.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 4.251 ns/day, 5.646 hours/ns, 49.203 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.108 | 20.108 | 20.108 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064698 | 0.064698 | 0.064698 | 0.0 | 0.32 Output | 3.3563e-05 | 3.3563e-05 | 3.3563e-05 | 0.0 | 0.00 Modify | 0.14461 | 0.14461 | 0.14461 | 0.0 | 0.71 Other | | 0.006344 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137288 ave 137288 max 137288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137288 Ave neighs/atom = 68.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.602180642958, Press = -28.3797164669338 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8040.0301 -8040.0301 -8121.2932 -8121.2932 314.49674 314.49674 23602.256 23602.256 610.14107 610.14107 7000 -8040.4201 -8040.4201 -8127.6623 -8127.6623 337.63638 337.63638 23629.431 23629.431 -1848.5981 -1848.5981 Loop time of 12.4394 on 1 procs for 1000 steps with 2000 atoms Performance: 6.946 ns/day, 3.455 hours/ns, 80.390 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.314 | 12.314 | 12.314 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030384 | 0.030384 | 0.030384 | 0.0 | 0.24 Output | 5.867e-05 | 5.867e-05 | 5.867e-05 | 0.0 | 0.00 Modify | 0.087992 | 0.087992 | 0.087992 | 0.0 | 0.71 Other | | 0.006485 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137113 ave 137113 max 137113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137113 Ave neighs/atom = 68.5565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.192855182859, Press = 26.0051650794822 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8040.4201 -8040.4201 -8127.6623 -8127.6623 337.63638 337.63638 23629.431 23629.431 -1848.5981 -1848.5981 8000 -8041.2238 -8041.2238 -8123.6878 -8123.6878 319.14406 319.14406 23551.293 23551.293 4862.1299 4862.1299 Loop time of 15.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 5.559 ns/day, 4.317 hours/ns, 64.344 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.351 | 15.351 | 15.351 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05188 | 0.05188 | 0.05188 | 0.0 | 0.33 Output | 3.2822e-05 | 3.2822e-05 | 3.2822e-05 | 0.0 | 0.00 Modify | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.85 Other | | 0.006326 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136867 ave 136867 max 136867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136867 Ave neighs/atom = 68.4335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.643735699093, Press = 3.89939603015147 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Pr v_P_metal 8000 -8061.9096 -8061.9096 -8133.0565 -8133.0565 275.34581 275.34581 23591.499 23591.499 564.64659 564.64659 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 Loop time of 16.4269 on 1 procs for 1000 steps with 2000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.876 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.185 | 16.185 | 16.185 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030224 | 0.030224 | 0.030224 | 0.0 | 0.18 Output | 3.3283e-05 | 3.3283e-05 | 3.3283e-05 | 0.0 | 0.00 Modify | 0.20565 | 0.20565 | 0.20565 | 0.0 | 1.25 Other | | 0.006358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5465 ave 5465 max 5465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136897 ave 136897 max 136897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136897 Ave neighs/atom = 68.4485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.590546518237, Press = -1.59354381098183 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8059.8728 -8059.8728 -8132.8831 -8132.8831 282.55756 282.55756 23602.543 23602.543 -125.18784 -125.18784 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 Loop time of 17.472 on 1 procs for 1000 steps with 2000 atoms Performance: 4.945 ns/day, 4.853 hours/ns, 57.234 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.251 | 17.251 | 17.251 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059357 | 0.059357 | 0.059357 | 0.0 | 0.34 Output | 3.4175e-05 | 3.4175e-05 | 3.4175e-05 | 0.0 | 0.00 Modify | 0.15535 | 0.15535 | 0.15535 | 0.0 | 0.89 Other | | 0.006427 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136819 ave 136819 max 136819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136819 Ave neighs/atom = 68.4095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727483652627, Press = 3.0283537264178 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8066.3935 -8066.3935 -8132.4697 -8132.4697 255.72182 255.72182 23585.283 23585.283 1074.6537 1074.6537 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 Loop time of 11.0677 on 1 procs for 1000 steps with 2000 atoms Performance: 7.807 ns/day, 3.074 hours/ns, 90.353 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.909 | 10.909 | 10.909 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019442 | 0.019442 | 0.019442 | 0.0 | 0.18 Output | 3.9945e-05 | 3.9945e-05 | 3.9945e-05 | 0.0 | 0.00 Modify | 0.12233 | 0.12233 | 0.12233 | 0.0 | 1.11 Other | | 0.01725 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.602020979059, Press = 6.99699972885738 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8059.8212 -8059.8212 -8132.2789 -8132.2789 280.41878 280.41878 23593.883 23593.883 548.37208 548.37208 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 Loop time of 13.8233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.341 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.14 Output | 3.6278e-05 | 3.6278e-05 | 3.6278e-05 | 0.0 | 0.00 Modify | 0.085587 | 0.085587 | 0.085587 | 0.0 | 0.62 Other | | 0.006563 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136926 ave 136926 max 136926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136926 Ave neighs/atom = 68.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.619648111645, Press = 9.29157686105453 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8060.7093 -8060.7093 -8130.0201 -8130.0201 268.23987 268.23987 23596.505 23596.505 150.97538 150.97538 13000 -8060.963 -8060.963 -8132.0698 -8132.0698 275.19056 275.19056 23624.134 23624.134 -2175.9566 -2175.9566 Loop time of 10.384 on 1 procs for 1000 steps with 2000 atoms Performance: 8.321 ns/day, 2.884 hours/ns, 96.302 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.251 | 10.251 | 10.251 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030042 | 0.030042 | 0.030042 | 0.0 | 0.29 Output | 3.3473e-05 | 3.3473e-05 | 3.3473e-05 | 0.0 | 0.00 Modify | 0.090156 | 0.090156 | 0.090156 | 0.0 | 0.87 Other87 Other | | 0.006587 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.865845627023, Press = 7.49827170504927 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8053.4132 -8053.4132 -8127.484 -8127.484 286.66169 286.66169 23627.362 23627.362 -2243.4648 -2243.4648 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 Loop time of 11.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.452 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.453 | 11.453 | 11.453 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019796 | 0.019796 | 0.019796 | 0.0 | 0.17 Output | 3.4234e-05 | 3.4234e-05 | 3.4234e-05 | 0.0 | 0.00 Modify | 0.087658 | 0.087658 | 0.087658 | 0.0 | 0.76 Other | | 0.006635 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136916 ave 136916 max 136916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136916 Ave neighs/atom = 68.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.665447140343, Press = 16.1567282155408 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8048.7494 -8048.7494 -8122.6864 -8122.6864 286.14385 286.14385 23610.175 23610.175 -617.68505 -617.68505 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78734 290.78734 23576.287 23576.287 2553.4301 2553.4301 Loop time of 12.6932 on 1 procs for 1000 steps with 2000 atoms Performance: 6.807 ns/day, 3.526 hours/ns, 78.783 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.521 | 12.521 | 12.521 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019558 | 0.019558 | 0.019558 | 0.0 | 0.15 Output | 3.172e-05 | 3.172e-05 | 3.172e-05 | 0.0 | 0.00 Modify | 0.14643 | 0.14643 | 0.14643 | 0.0 | 1.15 Other | | 0.006497 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137068 ave 137068 max 137068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137068 Ave neighs/atom = 68.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.643831412647, Press = 10.8511247682128 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8050.9726 -8050.9726 -8126.1094 -8126.1094 290.78734 290.78734 23576.287 23576.287 2553.4301 2553.4301 16000 -8050.9968 -8050.9968 -8126.259 -8126.259 291.27231 291.27231 23580.519 23580.519 2298.8426 2298.8426 Loop time of 13.6259 on 1 procs for 1000 steps with 2000 atoms Performance: 6.341 ns/day, 3.785 hours/ns, 73.389 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.444 | 13.444 | 13.444 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.14 Output | 3.6559e-05 | 3.6559e-05 | 3.6559e-05 | 0.0 | 0.00 Modify | 0.14348 | 0.14348 | 0.14348 | 0.0 | 1.05 Other | | 0.01954 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5431 ave 5431 max 5431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137132 ave 137132 max 137132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137132 Ave neighs/atom = 68.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.738505154563, Press = 4.99083512603617 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8050.9968 -8050.9968 -8126.259 -8126.259 291.27231 291.27231 23580.519 23580.519 2298.8426 2298.8426 17000 -8048.6774 -8048.6774 -8124.4169 -8124.4169 293.11991 293.11991 23588.296 23588.296 1373.8782 1373.8782 Loop time of 10.1901 on 1 procs for 1000 steps with 2000 atoms Performance: 8.479 ns/day, 2.831 hours/ns, 98.134 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.079 | 10.079 | 10.079 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028004 | 0.028004 | 0.028004 | 0.0 | 0.27 Output | 3.3813e-05 | 3.3813e-05 | 3.3813e-05 | 0.0 | 0.00 Modify | 0.076745 | 0.076745 | 0.076745 | 0.0 | 0.75 Other | | 0.006569 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137019 ave 137019 max 137019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137019 Ave neighs/atom = 68.5095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.725917447322, Press = 1.18144126887624 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8048.6774 -8048.6774 -8124.4169 -8124.4169 293.11991 293.11991 23588.296 23588.296 1373.8782 1373.8782 18000 -8048.9013 -8048.9013 -8129.1717 -8129.1717 310.65468 310.65468 23605.478 23605.478 -164.06508 -164.06508 Loop time of 9.7676 on 1 procs for 1000 steps with 2000 atoms Performance: 8.846 ns/day, 2.713 hours/ns, 102.379 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6575 | 9.6575 | 9.6575 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 0.20 Output | 0.00011659 | 0.00011659 | 0.00011659 | 0.0 | 0.00 Modify | 0.065003 | 0.065003 | 0.065003 | 0.0 | 0.67 Other | | 0.02551 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137189 ave 137189 max 137189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137189 Ave neighs/atom = 68.5945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9196393145, Press = 0.193948518006469 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8048.9013 -8048.9013 -8129.1717 -8129.1717 310.65468 310.65468 23605.478 23605.478 -164.06508 -164.06508 19000 -8048.695 -8048.695 -8129.45 -8129.45 312.53006 312.53006 23620.795 23620.795 -1579.7392 -1579.7392 Loop time of 9.69907 on 1 procs for 1000 steps with 2000 atoms Performance: 8.908 ns/day, 2.694 hours/ns, 103.103 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5769 | 9.5769 | 9.5769 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01948 | 0.01948 | 0.01948 | 0.0 | 0.20 Output | 3.0868e-05 | 3.0868e-05 | 3.0868e-05 | 0.0 | 0.00 Modify | 0.096163 | 0.096163 | 0.096163 | 0.0 | 0.99 Other | | 0.006465 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136893 ave 136893 max 136893 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136893 Ave neighs/atom = 68.4465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.96122782526, Press = -3.32456830882202 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8048.695 -8048.695 -8129.45 -8129.45 312.53006 312.53006 23620.795 23620.795 -1579.7392 -1579.7392 20000 -8054.5919 -8054.5919 -8127.4085 -8127.4085 281.80766 281.80766 23660.494 23660.494 -5321.1582 -5321.1582 Loop time of 9.11746 on 1 procs for 1000 steps with 2000 atoms Performance: 9.476 ns/day, 2.533 hours/ns, 109.680 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 | 9.0157 | 9.0157 | 9.0157 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019484 | 0.019484 | 0.019484 | 0.0 | 0.21 Output | 4.6036e-05 | 4.6036e-05 | 4.6036e-05 | 0.0 | 0.00 Modify | 0.06503 | 0.06503 | 0.06503 | 0.0 | 0.71 Other | | 0.0172 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136994 ave 136994 max 136994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136994 Ave neighs/atom = 68.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876112281064, Press = -0.698639048085803 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8054.5919 -8054.5919 -8127.4085 -8127.4085 281.80766 281.80766 23660.494 23660.494 -5321.1582 -5321.1582 21000 -8050.0342 -8050.0342 -8123.6832 -8123.6832 285.0291 285.0291 23630.232 23630.232 -2644.8395 -2644.8395 Loop time of 13.0033 on 1 procs for 1000 steps with 2000 atoms Performance: 6.644 ns/day, 3.612 hours/ns, 76.904 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.888 | 12.888 | 12.888 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019425 | 0.019425 | 0.019425 | 0.0 | 0.15 Output | 3.2631e-05 | 3.2631e-05 | 3.2631e-05 | 0.0 | 0.00 Modify | 0.089191 | 0.089191 | 0.089191 | 0.0 | 0.69 Other | | 0.006452 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136792 ave 136792 max 136792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136792 Ave neighs/atom = 68.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726129202805, Press = 3.87280201997991 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8050.0342 -8050.0342 -8123.6832 -8123.6832 285.0291 285.0291 23630.232 23630.232 -2644.8395 -2644.8395 22000 -8052.7458 -8052.7458 -8125.6569 -8125.6569 282.17345 282.17345 23616.446 23616.446 -1398.4104 -1398.4104 Loop time of 12.121 on 1 procs for 1000 steps with 2000 atoms Performance: 7.128 ns/day, 3.367 hours/ns, 82.502 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.009 | 12.009 | 12.009 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019446 | 0.019446 | 0.019446 | 0.0 | 0.16 Output | 2.8774e-05 | 2.8774e-05 | 2.8774e-05 | 0.0 | 0.00 Modify | 0.0861 | 0.0861 | 0.0861 | 0.0 | 0.71 Other | | 0.006502 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136752 ave 136752 max 136752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136752 Ave neighs/atom = 68.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.603365100284, Press = 3.19506412774856 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8068.9716 -8068.9716 -8136.0585 -8136.0585 259.633 259.633 23607.401 23607.401 -1073.4937 -1073.4937 23000 -8071.1847 -8071.1847 -8137.3516 -8137.3516 256.07257 256.07257 23594.652 23594.652 -16.251205 -16.251205 Loop time of 15.0879 on 1 procs for 1000 steps with 2000 atoms Performance: 5.726 ns/day, 4.191 hours/ns, 66.278 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.913 | 14.913 | 14.913 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030146 | 0.030146 | 0.030146 | 0.0 | 0.20 Output | 3.2691e-05 | 3.2691e-05 | 3.2691e-05 | 0.0 | 0.00 Modify | 0.1384 | 0.1384 | 0.1384 | 0.0 | 0.92 Other | | 0.006434 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136770 ave 136770 max 136770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136770 Ave neighs/atom = 68.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.749826811244, Press = -1.6546041425431 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8071.1847 -8071.1847 -8137.3516 -8137.3516 256.07257 256.07257 23594.652 23594.652 -16.251205 -16.251205 24000 -8069.133 -8069.133 -8134.8534 -8134.8534 254.34458 254.34458 23589.939 23589.939 488.5463 488.5463 Loop time of 11.7481 on 1 procs for 1000 steps with 2000 atoms Performance: 7.354 ns/day, 3.263 hours/ns, 85.120 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.591 | 11.591 | 11.591 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029776 | 0.029776 | 0.029776 | 0.0 | 0.25 Output | 3.5396e-05 | 3.5396e-05 | 3.5396e-05 | 0.0 | 0.00 Modify | 0.10961 | 0.10961 | 0.10961 | 0.0 | 0.93 Other | | 0.01761 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136732 ave 136732 max 136732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136732 Ave neighs/atom = 68.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.81762900894, Press = 2.37215997814074 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8069.133 -8069.133 -8134.8534 -8134.8534 254.34458 254.34458 23589.939 23589.939 488.5463 488.5463 25000 -8073.0857 -8073.0857 -8137.1941 -8137.1941 248.10608 248.10608 23607.867 23607.867 -1299.6058 -1299.6058 Loop time of 11.2935 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.547 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.18 | 11.18 | 11.18 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030438 | 0.030438 | 0.030438 | 0.0 | 0.27 Output | 3.5867e-05 | 3.5867e-05 | 3.5867e-05 | 0.0 | 0.00 Modify | 0.076522 | 0.076522 | 0.076522 | 0.0 | 0.68 Other | | 0.006473 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136798 ave 136798 max 136798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136798 Ave neighs/atom = 68.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.795295165836, Press = -0.491908172580215 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8073.0857 -8073.0857 -8137.1941 -8137.1941 248.10608 248.10608 23607.867 23607.867 -1299.6058 -1299.6058 26000 -8069.7083 -8069.7083 -8135.6944 -8135.6944 255.37294 255.37294 23567.403 23567.403 2645.6904 2645.6904 Loop time of 11.9061 on 1 procs for 1000 steps with 2000 atoms Performance: 7.257 ns/day, 3.307 hours/ns, 83.991 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.749 | 11.749 | 11.749 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039974 | 0.039974 | 0.039974 | 0.0 | 0.34 Output | 3.3142e-05 | 3.3142e-05 | 3.3142e-05 | 0.0 | 0.00 Modify | 0.11054 | 0.11054 | 0.11054 | 0.0 | 0.93 Other | | 0.006619 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136703 ave 136703 max 136703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136703 Ave neighs/atom = 68.3515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.77212611342, Press = 2.03606143810348 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8069.7083 -8069.7083 -8135.6944 -8135.6944 255.37294 255.37294 23567.403 23567.403 2645.6904 2645.6904 27000 -8072.7905 -8072.7905 -8138.0865 -8138.0865 252.70249 252.70249 23632.452 23632.452 -3549.9761 -3549.9761 Loop time of 11.8008 on 1 procs for 1000 steps with 2000 atoms Performance: 7.322 ns/day, 3.278 hours/ns, 84.740 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.642 | 11.642 | 11.642 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027605 | 0.027605 | 0.027605 | 0.0 | 0.23 Output | 4.784e-05 | 4.784e-05 | 4.784e-05 | 0.0 | 0.00 Modify | 0.12475 | 0.12475 | 0.12475 | 0.0 | 1.06 Other | | 0.006504 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136908 ave 136908 max 136908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136908 Ave neighs/atom = 68.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.741679560421, Press = 1.60760673567517 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8072.7905 -8072.7905 -8138.0865 -8138.0865 252.70249 252.70249 23632.452 23632.452 -3549.9761 -3549.9761 28000 -8067.2225 -8067.2225 -8137.4611 -8137.4611 271.8307 271.8307 23577.305 23577.305 1915.994 1915.994 Loop time of 10.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 8.581 ns/day, 2.797 hours/ns, 99.312 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9046 | 9.9046 | 9.9046 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050805 | 0.050805 | 0.050805 | 0.0 | 0.50 Output | 3.209e-05 | 3.209e-05 | 3.209e-05 | 0.0 | 0.00 Modify | 0.10731 | 0.10731 | 0.10731 | 0.0 | 1.07 Other | | 0.006543 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136646 ave 136646 max 136646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136646 Ave neighs/atom = 68.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824231833107, Press = -0.811825070752873 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8067.2225 -8067.2225 -8137.4611 -8137.4611 271.8307 271.8307 23577.305 23577.305 1915.994 1915.994 29000 -8073.2417 -8073.2417 -8137.2947 -8137.2947 247.89152 247.89152 23589.593 23589.593 489.30939 489.30939 Loop time of 12.3846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.976 ns/day, 3.440 hours/ns, 80.746 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.242 | 12.242 | 12.242 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019855 | 0.019855 | 0.019855 | 0.0 | 0.16 Output | 3.4445e-05 | 3.4445e-05 | 3.4445e-05 | 0.0 | 0.00 Modify | 0.10001 | 0.10001 | 0.10001 | 0.0 | 0.81 Other | | 0.02309 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136777 ave 136777 max 136777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136777 Ave neighs/atom = 68.3885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.864739576858, Press = 2.28615831046287 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8073.2417 -8073.2417 -8137.2947 -8137.2947 247.89152 247.89152 23589.593 23589.593 489.30939 489.30939 30000 -8070.6935 -8070.6935 -8137.235 -8137.235 257.52227 257.52227 23600.317 23600.317 -337.80454 -337.80454 Loop time of 10.2585 on 1 procs for 1000 steps with 2000 atoms Performance: 8.422 ns/day, 2.850 hours/ns, 97.480 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.139 | 10.139 | 10.139 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019752 | 0.019752 | 0.019752 | 0.0 | 0.19 Output | 3.4895e-05 | 3.4895e-05 | 3.4895e-05 | 0.0 | 0.00 Modify | 0.092931 | 0.092931 | 0.092931 | 0.0 | 0.91 Other | | 0.006475 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136774 ave 136774 max 136774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136774 Ave neighs/atom = 68.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.800107671882, Press = 0.375489469422754 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8070.6935 -8070.6935 -8137.235 -8137.235 257.52227 257.52227 23600.317 23600.317 -337.80454 -337.80454 31000 -8072.7272 -8072.7272 -8138.7092 -8138.7092 255.35724 255.35724 23588.835 23588.835 543.34183 543.34183 Loop time of 12.2891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.031 ns/day, 3.414 hours/ns, 81.373 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.168 | 12.168 | 12.168 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019503 | 0.019503 | 0.019503 | 0.0 | 0.16 Output | 3.4084e-05 | 3.4084e-05 | 3.4084e-05 | 0.0 | 0.00 Modify | 0.095445 | 0.095445 | 0.095445 | 0.0 | 0.78 Other | | 0.006552 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5470 ave 5470 max 5470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136680 ave 136680 max 136680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136680 Ave neighs/atom = 68.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.77378854982, Press = 0.771235521028912 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8072.7272 -8072.7272 -8138.7092 -8138.7092 255.35724 255.35724 23588.835 23588.835 543.34183 543.34183 32000 -8070.9944 -8070.9944 -8138.7223 -8138.7223 262.11403 262.11403 23600.672 23600.672 -562.42953 -562.42953 Loop time of 12.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 6.741 ns/day, 3.560 hours/ns, 78.022 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01965 | 0.01965 | 0.01965 | 0.0 | 0.15 Output | 3.1439e-05 | 3.1439e-05 | 3.1439e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 1.01 Other | | 0.0377 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 68.3505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808567008208, Press = 0.41920235220145 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8070.9944 -8070.9944 -8138.7223 -8138.7223 262.11403 262.11403 23600.672 23600.672 -562.42953 -562.42953 33000 -8072.038 -8072.038 -8138.5817 -8138.5817 257.53101 257.53101 23592.024 23592.024 261.79855 261.79855 Loop time of 11.1144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.974 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.983 | 10.983 | 10.983 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028032 | 0.028032 | 0.028032 | 0.0 | 0.25 Output | 3.1569e-05 | 3.1569e-05 | 3.1569e-05 | 0.0 | 0.00 Modify | 0.085625 | 0.085625 | 0.085625 | 0.0 | 0.77 Other | | 0.01727 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136701 ave 136701 max 136701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136701 Ave neighs/atom = 68.3505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830551659919, Press = 0.491240275697531 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8072.038 -8072.038 -8138.5817 -8138.5817 257.53101 257.53101 23592.024 23592.024 261.79855 261.79855 34000 -8069.4801 -8069.4801 -8137.2958 -8137.2958 262.45402 262.45402 23596.008 23596.008 -144.33503 -144.33503 Loop time of 12.8226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.738 ns/day, 3.562 hours/ns, 77.987 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.676 | 12.676 | 12.676 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040119 | 0.040119 | 0.040119 | 0.0 | 0.31 Output | 3.178e-05 | 3.178e-05 | 3.178e-05 | 0.0 | 0.00 Modify | 0.099781 | 0.099781 | 0.099781 | 0.0 | 0.78 Other | | 0.00655 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136764 ave 136764 max 136764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136764 Ave neighs/atom = 68.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.853783661959, Press = 0.637285641261575 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8069.4801 -8069.4801 -8137.2958 -8137.2958 262.45402 262.45402 23596.008 23596.008 -144.33503 -144.33503 35000 -8073.1486 -8073.1486 -8140.2855 -8140.2855 259.82687 259.82687 23595.632 23595.632 -150.92132 -150.92132 Loop time of 11.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.669 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019536 | 0.019536 | 0.019536 | 0.0 | 0.18 Output | 3.9193e-05 | 3.9193e-05 | 3.9193e-05 | 0.0 | 0.00 Modify | 0.096114 | 0.096114 | 0.096114 | 0.0 | 0.87 Other | | 0.006614 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136781 ave 136781 max 136781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136781 Ave neighs/atom = 68.3905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.864992796309, Press = 0.741708448266984 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8073.1486 -8073.1486 -8140.2855 -8140.2855 259.82687 259.82687 23595.632 23595.632 -150.92132 -150.92132 36000 -8070.5678 -8070.5678 -8137.2224 -8137.2224 257.96 257.96 23598.446 23598.446 -496.88189 -496.88189 Loop time of 9.75302 on 1 procs for 1000 steps with 2000 atoms Performance: 8.859 ns/day, 2.709 hours/ns, 102.532 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 | 9.6441 | 9.6441 | 9.6441 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035981 | 0.035981 | 0.035981 | 0.0 | 0.37 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.00 Modify | 0.066212 | 0.066212 | 0.066212 | 0.0 | 0.68 Other | | 0.006646 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136658 ave 136658 max 136658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136658 Ave neighs/atom = 68.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824094022738, Press = -0.0594650541928053 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8070.5678 -8070.5678 -8137.2224 -8137.2224 257.96 257.96 23598.446 23598.446 -496.88189 -496.88189 37000 -8074.0877 -8074.0877 -8136.9877 -8136.9877 243.42927 243.42927 23585.195 23585.195 782.43571 782.43571 Loop time of 11.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 7.834 ns/day, 3.064 hours/ns, 90.669 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.897 | 10.897 | 10.897 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036775 | 0.036775 | 0.036775 | 0.0 | 0.33 Output | 3.0547e-05 | 3.0547e-05 | 3.0547e-05 | 0.0 | 0.00 Modify | 0.077803 | 0.077803 | 0.077803 | 0.0 | 0.71 Other | | 0.01718 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136789 ave 136789 max 136789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136789 Ave neighs/atom = 68.3945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766471070877, Press = 1.01682767371913 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8074.0877 -8074.0877 -8136.9877 -8136.9877 243.42927 243.42927 23585.195 23585.195 782.43571 782.43571 38000 -8072.0957 -8072.0957 -8137.0853 -8137.0853 251.51661 251.51661 23613.567 23613.567 -1612.7555 -1612.7555 Loop time of 11.9468 on 1 procs for 1000 steps with 2000 atoms Performance: 7.232 ns/day, 3.319 hours/ns, 83.705 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019452 | 0.019452 | 0.019452 | 0.0 | 0.16 Output | 3.0036e-05 | 3.0036e-05 | 3.0036e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 1.02 Other | | 0.01664 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136762 ave 136762 max 136762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136762 Ave neighs/atom = 68.381 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793064924144, Press = -0.398842656560498 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8072.0957 -8072.0957 -8137.0853 -8137.0853 251.51661 251.51661 23613.567 23613.567 -1612.7555 -1612.7555 39000 -8068.6869 -8068.6869 -8136.5021 -8136.5021 262.45191 262.45191 23568.956 23568.956 2474.1735 2474.1735 Loop time of 10.4348 on 1 procs for 1000 steps with 2000 atoms Performance: 8.280 ns/day, 2.899 hours/ns, 95.833 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019487 | 0.019487 | 0.019487 | 0.0 | 0.19 Output | 3.3694e-05 | 3.3694e-05 | 3.3694e-05 | 0.0 | 0.00 Modify | 0.089895 | 0.089895 | 0.089895 | 0.0 | 0.86 Other | | 0.01665 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136770 ave 136770 max 136770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136770 Ave neighs/atom = 68.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.841242666337, Press = 0.0642439780391588 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8068.6869 -8068.6869 -8136.5021 -8136.5021 262.45191 262.45191 23568.956 23568.956 2474.1735 2474.1735 40000 -8072.9286 -8072.9286 -8139.9306 -8139.9306 259.30461 259.30461 23616.422 23616.422 -2033.5444 -2033.5444 Loop time of 14.3017 on 1 procs for 1000 steps with 2000 atoms Performance: 6.041 ns/day, 3.973 hours/ns, 69.922 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.106 | 14.106 | 14.106 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045657 | 0.045657 | 0.045657 | 0.0 | 0.32 Output | 3.8182e-05 | 3.8182e-05 | 3.8182e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.91 Other | | 0.01951 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136887 ave 136887 max 136887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136887 Ave neighs/atom = 68.4435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882243883579, Press = 1.34553715604391 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8072.9286 -8072.9286 -8139.9306 -8139.9306 259.30461 259.30461 23616.422 23616.422 -2033.5444 -2033.5444 41000 -8067.8543 -8067.8543 -8135.0572 -8135.0572 260.08209 260.08209 23591.698 23591.698 419.67307 419.67307 Loop time of 11.6975 on 1 procs for 1000 steps with 2000 atoms Performance: 7.386 ns/day, 3.249 hours/ns, 85.489 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03037 | 0.03037 | 0.03037 | 0.0 | 0.26 Output | 3.5456e-05 | 3.5456e-05 | 3.5456e-05 | 0.0 | 0.00 Modify | 0.089674 | 0.089674 | 0.089674 | 0.0 | 0.77 Other | | 0.03918 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136698 ave 136698 max 136698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136698 Ave neighs/atom = 68.349 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944529489208, Press = -1.26633130822062 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8067.8543 -8067.8543 -8135.0572 -8135.0572 260.08209 260.08209 23591.698 23591.698 419.67307 419.67307 42000 -8071.1433 -8071.1433 -8136.8397 -8136.8397 254.25219 254.25219 23584.994 23584.994 916.71924 916.71924 Loop time of 11.1025 on 1 procs for 1000 steps with 2000 atoms Performance: 7.782 ns/day, 3.084 hours/ns, 90.070 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.988 | 10.988 | 10.988 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019634 | 0.019634 | 0.019634 | 0.0 | 0.18 Output | 3.4494e-05 | 3.4494e-05 | 3.4494e-05 | 0.0 | 0.00 Modify | 0.087778 | 0.087778 | 0.087778 | 0.0 | 0.79 Other | | 0.006623 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5437 ave 5437 max 5437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136829 ave 136829 max 136829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136829 Ave neighs/atom = 68.4145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.968847827081, Press = 1.52319369688947 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8071.1433 -8071.1433 -8136.8397 -8136.8397 254.25219 254.25219 23584.994 23584.994 916.71924 916.71924 43000 -8071.3008 -8071.3008 -8138.5937 -8138.5937 260.43055 260.43055 23607.457 23607.457 -1024.1795 -1024.1795 Loop time of 12.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 6.825 ns/day, 3.516 hours/ns, 78.997 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.525 | 12.525 | 12.525 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019761 | 0.019761 | 0.019761 | 0.0 | 0.16 Output | 4.1047e-05 | 4.1047e-05 | 4.1047e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.85 Other | | 0.006743 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5464 ave 5464 max 5464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136815 ave 136815 max 136815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136815 Ave neighs/atom = 68.4075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987966297771, Press = -0.483440838431922 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8071.3008 -8071.3008 -8138.5937 -8138.5937 260.43055 260.43055 23607.457 23607.457 -1024.1795 -1024.1795 44000 -8067.9061 -8067.9061 -8133.2138 -8133.2138 252.7474 252.7474 23575.161 23575.161 1889.0069 1889.0069 Loop time of 13.974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.183 ns/day, 3.882 hours/ns, 71.562 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.818 | 13.818 | 13.818 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040745 | 0.040745 | 0.040745 | 0.0 | 0.29 Output | 3.5026e-05 | 3.5026e-05 | 3.5026e-05 | 0.0 | 0.00 Modify | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.78 Other | | 0.00656 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136704 ave 136704 max 136704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136704 Ave neighs/atom = 68.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028018614388, Press = 0.342099489053857 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8067.9061 -8067.9061 -8133.2138 -8133.2138 252.7474 252.7474 23575.161 23575.161 1889.0069 1889.0069 45000 -8071.7435 -8071.7435 -8136.6452 -8136.6452 251.17624 251.17624 23616.538 23616.538 -2124.5772 -2124.5772 Loop time of 13.8782 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.055 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.743 | 13.743 | 13.743 | 0.0 | 99.03 | 0 | 0 | 0.0 | 0.00 Comm | 0.037668 | 0.037668 | 0.037668 | 0.0 | 0.25 Output | 0.00015447 | 0.00015447 | 0.00015447 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 0.94 Other | | 0.02315 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 68.5015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.564876510124, Press = 0.860439438378399 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8050.5661 -8050.5661 -8127.6901 -8127.6901 298.47787 298.47787 23605.037 23605.037 -39.240046 -39.240046 46000 -8050.0038 -8050.0038 -8125.8575 -8125.8575 293.56189 293.56189 23603.823 23603.823 18.902869 18.902869 Loop time of 13.7955 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.487 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.629 | 13.629 | 13.629 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030581 | 0.030581 | 0.030581 | 0.0 | 0.22 Output | 3.5447e-05 | 3.5447e-05 | 3.5447e-05 | 0.0 | 0.00 Modify | 0.11916 | 0.11916 | 0.11916 | 0.0 | 0.86 Other | | 0.01705 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136973 ave 136973 max 136973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136973 Ave neighs/atom = 68.4865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569928857652, Press = 0.686946785491306 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8050.0038 -8050.0038 -8125.8575 -8125.8575 293.56189 293.56189 23603.823 23603.823 18.902869 18.902869 47000 -8052.912 -8052.912 -8125.6445 -8125.6445 281.4824 281.4824 23602.773 23602.773 -71.484376 -71.484376 Loop time of 13.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.847 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041222 | 0.041222 | 0.041222 | 0.0 | 0.30 Output | 2.8484e-05 | 2.8484e-05 | 2.8484e-05 | 0.0 | 0.00 Modify | 0.13055 | 0.13055 | 0.13055 | 0.0 | 0.96 Other | | 0.006566 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137032 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 68.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.561984511178, Press = 0.642401542928863 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8052.912 -8052.912 -8125.6445 -8125.6445 281.4824 281.4824 23602.773 23602.773 -71.484376 -71.484376 48000 -8050.0399 -8050.0399 -8123.8544 -8123.8544 285.66954 285.66954 23601.609 23601.609 207.98298 207.98298 Loop time of 13.38 on 1 procs for 1000 steps with 2000 atoms Performance: 6.457 ns/day, 3.717 hours/ns, 74.738 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0195 | 0.0195 | 0.0195 | 0.0 | 0.15 Output | 3.0047e-05 | 3.0047e-05 | 3.0047e-05 | 0.0 | 0.00 Modify | 0.10955 | 0.10955 | 0.10955 | 0.0 | 0.82 Other | | 0.006596 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137066 ave 137066 max 137066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137066 Ave neighs/atom = 68.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.547056514615, Press = 0.552870624486343 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8050.0399 -8050.0399 -8123.8544 -8123.8544 285.66954 285.66954 23601.609 23601.609 207.98298 207.98298 49000 -8051.816 -8051.816 -8125.4436 -8125.4436 284.94631 284.94631 23599.934 23599.934 278.62608 278.62608 Loop time of 14.3508 on 1 procs for 1000 steps with 2000 atoms Performance: 6.021 ns/day, 3.986 hours/ns, 69.683 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041523 | 0.041523 | 0.041523 | 0.0 | 0.29 Output | 7.3468e-05 | 7.3468e-05 | 7.3468e-05 | 0.0 | 0.00 Modify | 0.098488 | 0.098488 | 0.098488 | 0.0 | 0.69 Other | | 0.02738 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137122 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.49455155842, Press = 0.538313046711254 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8051.816 -8051.816 -8125.4436 -8125.4436 284.94631 284.94631 23599.934 23599.934 278.62608 278.62608 50000 -8052.4574 -8052.4574 -8128.9494 -8128.9494 296.03194 296.03194 23600.441 23600.441 232.6746 232.6746 Loop time of 10.2405 on 1 procs for 1000 steps with 2000 atoms Performance: 8.437 ns/day, 2.845 hours/ns, 97.651 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.113 | 10.113 | 10.113 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019594 | 0.019594 | 0.019594 | 0.0 | 0.19 Output | 6.3339e-05 | 6.3339e-05 | 6.3339e-05 | 0.0 | 0.00 Modify | 0.10105 | 0.10105 | 0.10105 | 0.0 | 0.99 Other | | 0.006538 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137090 ave 137090 max 137090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137090 Ave neighs/atom = 68.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.502786632565, Press = 0.13560917081306 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8052.4574 -8052.4574 -8128.9494 -8128.9494 296.03194 296.03194 23600.441 23600.441 232.6746 232.6746 51000 -8050.5571 -8050.5571 -8127.6594 -8127.6594 298.39359 298.39359 23610.918 23610.918 -623.34242 -623.34242 Loop time of 15.0178 on 1 procs for 1000 steps with 2000 atoms Performance: 5.753 ns/day, 4.172 hours/ns, 66.588 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.887 | 14.887 | 14.887 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019605 | 0.019605 | 0.019605 | 0.0 | 0.13 Output | 6.5463e-05 | 6.5463e-05 | 6.5463e-05 | 0.0 | 0.00 Modify | 0.10483 | 0.10483 | 0.10483 | 0.0 | 0.70 Other | | 0.006518 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.504625219921, Press = 0.0343343169198041 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8050.5571 -8050.5571 -8127.6594 -8127.6594 298.39359 298.39359 23610.918 23610.918 -623.34242 -623.34242 52000 -8051.1708 -8051.1708 -8126.5704 -8126.5704 291.80459 291.80459 23620.834 23620.834 -1517.9662 -1517.9662 Loop time of 13.7142 on 1 procs for 1000 steps with 2000 atoms Performance: 6.300 ns/day, 3.810 hours/ns, 72.917 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.548 | 13.548 | 13.548 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030144 | 0.030144 | 0.030144 | 0.0 | 0.22 Output | 3.3223e-05 | 3.3223e-05 | 3.3223e-05 | 0.0 | 0.00 Modify | 0.12983 | 0.12983 | 0.12983 | 0.0 | 0.95 Other | | 0.006548 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5462 ave 5462 max 5462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137011 ave 137011 max 137011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137011 Ave neighs/atom = 68.5055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562555035616, Press = -0.0145412269045749 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8051.1708 -8051.1708 -8126.5704 -8126.5704 291.80459 291.80459 23620.834 23620.834 -1517.9662 -1517.9662 53000 -8047.4472 -8047.4472 -8124.2874 -8124.2874 297.37926 297.37926 23629.796 23629.796 -2210.6445 -2210.6445 Loop time of 15.2003 on 1 procs for 1000 steps with 2000 atoms Performance: 5.684 ns/day, 4.222 hours/ns, 65.788 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.992 | 14.992 | 14.992 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060529 | 0.060529 | 0.060529 | 0.0 | 0.40 Output | 4.7048e-05 | 4.7048e-05 | 4.7048e-05 | 0.0 | 0.00 Modify | 0.14006 | 0.14006 | 0.14006 | 0.0 | 0.92 Other | | 0.007395 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136950 ave 136950 max 136950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136950 Ave neighs/atom = 68.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.613208554259, Press = 0.759430013771692 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8047.4472 -8047.4472 -8124.2874 -8124.2874 297.37926 297.37926 23629.796 23629.796 -2210.6445 -2210.6445 54000 -8050.3349 -8050.3349 -8123.7028 -8123.7028 283.9416 283.9416 23616.404 23616.404 -1123.1333 -1123.1333 Loop time of 16.2496 on 1 procs for 1000 steps with 2000 atoms Performance: 5.317 ns/day, 4.514 hours/ns, 61.540 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058558 | 0.058558 | 0.058558 | 0.0 | 0.36 Output | 5.6747e-05 | 5.6747e-05 | 5.6747e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.84 Other | | 0.006759 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136992 ave 136992 max 136992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136992 Ave neighs/atom = 68.496 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.600505597986, Press = 1.6696710651872 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8050.3349 -8050.3349 -8123.7028 -8123.7028 283.9416 283.9416 23616.404 23616.404 -1123.1333 -1123.1333 55000 -8050.2468 -8050.2468 -8124.1492 -8124.1492 286.00985 286.00985 23588.911 23588.911 1273.7155 1273.7155 Loop time of 12.629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.183 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.481 | 12.481 | 12.481 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041627 | 0.041627 | 0.041627 | 0.0 | 0.33 Output | 4.2489e-05 | 4.2489e-05 | 4.2489e-05 | 0.0 | 0.00 Modify | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.79 Other | | 0.006644 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137083 ave 137083 max 137083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137083 Ave neighs/atom = 68.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.59972151695, Press = 1.70888558204751 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8050.2468 -8050.2468 -8124.1492 -8124.1492 286.00985 286.00985 23588.911 23588.911 1273.7155 1273.7155 56000 -8050.4925 -8050.4925 -8123.5378 -8123.5378 282.69278 282.69278 23584.982 23584.982 1767.6508 1767.6508 Loop time of 12.3725 on 1 procs for 1000 steps with 2000 atoms Performance: 6.983 ns/day, 3.437 hours/ns, 80.824 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.244 | 12.244 | 12.244 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020516 | 0.020516 | 0.020516 | 0.0 | 0.17 Output | 3.2752e-05 | 3.2752e-05 | 3.2752e-05 | 0.0 | 0.00 Modify | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.82 Other | | 0.006679 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137090 ave 137090 max 137090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137090 Ave neighs/atom = 68.545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.605164018996, Press = 0.657532600227672 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8050.4925 -8050.4925 -8123.5378 -8123.5378 282.69278 282.69278 23584.982 23584.982 1767.6508 1767.6508 57000 -8052.0861 -8052.0861 -8125.5377 -8125.5377 284.26514 284.26514 23594.778 23594.778 800.83107 800.83107 Loop time of 9.47049 on 1 procs for 1000 steps with 2000 atoms Performance: 9.123 ns/day, 2.631 hours/ns, 105.591 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.364 | 9.364 | 9.364 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031584 | 0.031584 | 0.031584 | 0.0 | 0.33 Output | 4.5476e-05 | 4.5476e-05 | 4.5476e-05 | 0.0 | 0.00 Modify | 0.06816 | 0.06816 | 0.06816 | 0.0 | 0.72 Other | | 0.006717 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137184 ave 137184 max 137184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137184 Ave neighs/atom = 68.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.627050273464, Press = 0.185141528310541 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8052.0861 -8052.0861 -8125.5377 -8125.5377 284.26514 284.26514 23594.778 23594.778 800.83107 800.83107 58000 -8049.0347 -8049.0347 -8126.8752 -8126.8752 301.25089 301.25089 23603.592 23603.592 118.44276 118.44276 Loop time of 9.71337 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.951 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6168 | 9.6168 | 9.6168 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020563 | 0.020563 | 0.020563 | 0.0 | 0.21 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.068457 | 0.068457 | 0.068457 | 0.0 | 0.70 Other | | 0.007477 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137070 ave 137070 max 137070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137070 Ave neighs/atom = 68.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.63201089593, Press = 0.0271549322288516 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8049.0347 -8049.0347 -8126.8752 -8126.8752 301.25089 301.25089 23603.592 23603.592 118.44276 118.44276 59000 -8050.3742 -8050.3742 -8126.4558 -8126.4558 294.44355 294.44355 23610.861 23610.861 -662.89744 -662.89744 Loop time of 9.83103 on 1 procs for 1000 steps with 2000 atoms Performance: 8.788 ns/day, 2.731 hours/ns, 101.719 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7091 | 9.7091 | 9.7091 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020752 | 0.020752 | 0.020752 | 0.0 | 0.21 Output | 3.5607e-05 | 3.5607e-05 | 3.5607e-05 | 0.0 | 0.00 Modify | 0.093877 | 0.093877 | 0.093877 | 0.0 | 0.95 Other | | 0.007306 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137035 ave 137035 max 137035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137035 Ave neighs/atom = 68.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.641166427239, Press = -0.131575308774183 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8050.3742 -8050.3742 -8126.4558 -8126.4558 294.44355 294.44355 23610.861 23610.861 -662.89744 -662.89744 60000 -8051.3934 -8051.3934 -8127.1993 -8127.1993 293.37655 293.37655 23621.707 23621.707 -1698.0507 -1698.0507 Loop time of 9.45448 on 1 procs for 1000 steps with 2000 atoms Performance: 9.139 ns/day, 2.626 hours/ns, 105.770 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3214 | 9.3214 | 9.3214 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04362 | 0.04362 | 0.04362 | 0.0 | 0.46 Output | 4.0236e-05 | 4.0236e-05 | 4.0236e-05 | 0.0 | 0.00 Modify | 0.079492 | 0.079492 | 0.079492 | 0.0 | 0.84 Other | | 0.009882 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136950 ave 136950 max 136950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136950 Ave neighs/atom = 68.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.608161706952, Press = 0.110434304825871 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8051.3934 -8051.3934 -8127.1993 -8127.1993 293.37655 293.37655 23621.707 23621.707 -1698.0507 -1698.0507 61000 -8051.9738 -8051.9738 -8127.3918 -8127.3918 291.87563 291.87563 23620.651 23620.651 -1602.8361 -1602.8361 Loop time of 11.1136 on 1 procs for 1000 steps with 2000 atoms Performance: 7.774 ns/day, 3.087 hours/ns, 89.980 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.982 | 10.982 | 10.982 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020818 | 0.020818 | 0.020818 | 0.0 | 0.19 Output | 6.2237e-05 | 6.2237e-05 | 6.2237e-05 | 0.0 | 0.00 Modify | 0.10371 | 0.10371 | 0.10371 | 0.0 | 0.93 Other | | 0.006901 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136941 ave 136941 max 136941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136941 Ave neighs/atom = 68.4705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.601363357728, Press = 0.846704484249367 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8051.9738 -8051.9738 -8127.3918 -8127.3918 291.87563 291.87563 23620.651 23620.651 -1602.8361 -1602.8361 62000 -8048.4827 -8048.4827 -8124.1418 -8124.1418 292.80857 292.80857 23604.685 23604.685 111.39179 111.39179 Loop time of 9.5354 on 1 procs for 1000 steps with 2000 atoms Performance: 9.061 ns/day, 2.649 hours/ns, 104.872 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4307 | 9.4307 | 9.4307 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030488 | 0.030488 | 0.030488 | 0.0 | 0.32 Output | 3.6498e-05 | 3.6498e-05 | 3.6498e-05 | 0.0 | 0.00 Modify | 0.067401 | 0.067401 | 0.067401 | 0.0 | 0.71 Other | | 0.006757 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136922 ave 136922 max 136922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136922 Ave neighs/atom = 68.461 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.569142418689, Press = 1.41819741919431 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8048.4827 -8048.4827 -8124.1418 -8124.1418 292.80857 292.80857 23604.685 23604.685 111.39179 111.39179 63000 -8049.2246 -8049.2246 -8126.2758 -8126.2758 298.19615 298.19615 23574.283 23574.283 2670.4738 2670.4738 Loop time of 11.0835 on 1 procs for 1000 steps with 2000 atoms Performance: 7.795 ns/day, 3.079 hours/ns, 90.224 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.989 | 10.989 | 10.989 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 0.18 Output | 2.8413e-05 | 2.8413e-05 | 2.8413e-05 | 0.0 | 0.00 Modify | 0.067697 | 0.067697 | 0.067697 | 0.0 | 0.61 Other | | 0.006643 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137122 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.577036550031, Press = 1.42171439634257 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8049.2246 -8049.2246 -8126.2758 -8126.2758 298.19615 298.19615 23574.283 23574.283 2670.4738 2670.4738 64000 -8050.5849 -8050.5849 -8124.6882 -8124.6882 286.78727 286.78727 23574.625 23574.625 2748.6232 2748.6232 Loop time of 13.23 on 1 procs for 1000 steps with 2000 atoms Performance: 6.531 ns/day, 3.675 hours/ns, 75.586 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.061 | 13.061 | 13.061 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051506 | 0.051506 | 0.051506 | 0.0 | 0.39 Output | 4.3562e-05 | 4.3562e-05 | 4.3562e-05 | 0.0 | 0.00 Modify | 0.11023 | 0.11023 | 0.11023 | 0.0 | 0.83 Other | | 0.00682 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.635922491706, Press = 0.346137484456787 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8050.5849 -8050.5849 -8124.6882 -8124.6882 286.78727 286.78727 23574.625 23574.625 2748.6232 2748.6232 65000 -8047.1608 -8047.1608 -8124.1857 -8124.1857 298.09422 298.09422 23593.842 23593.842 936.3123 936.3123 Loop time of 11.1495 on 1 procs for 1000 steps with 2000 atoms Performance: 7.749 ns/day, 3.097 hours/ns, 89.690 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.032 | 11.032 | 11.032 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020267 | 0.020267 | 0.020267 | 0.0 | 0.18 Output | 4.7239e-05 | 4.7239e-05 | 4.7239e-05 | 0.0 | 0.00 Modify | 0.089944 | 0.089944 | 0.089944 | 0.0 | 0.81 Other | | 0.006837 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137192 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 68.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668772540039, Press = 0.0466646107552051 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8047.1608 -8047.1608 -8124.1857 -8124.1857 298.09422 298.09422 23593.842 23593.842 936.3123 936.3123 66000 -8050.6096 -8050.6096 -8125.5686 -8125.5686 290.0993 290.0993 23605.59 23605.59 -314.55372 -314.55372 Loop time of 10.2347 on 1 procs for 1000 steps with 2000 atoms Performance: 8.442 ns/day, 2.843 hours/ns, 97.707 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.081 | 10.081 | 10.081 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021565 | 0.021565 | 0.021565 | 0.0 | 0.21 Output | 7.3769e-05 | 7.3769e-05 | 7.3769e-05 | 0.0 | 0.00 Modify | 0.12478 | 0.12478 | 0.12478 | 0.0 | 1.22 Other | | 0.006767 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137095 ave 137095 max 137095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137095 Ave neighs/atom = 68.5475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.685127629058, Press = -0.261034939864727 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8050.6096 -8050.6096 -8125.5686 -8125.5686 290.0993 290.0993 23605.59 23605.59 -314.55372 -314.55372 67000 -8052.0834 -8052.0834 -8126.6169 -8126.6169 288.45252 288.45252 23613.915 23613.915 -902.23731 -902.23731 Loop time of 9.96406 on 1 procs for 1000 steps with 2000 atoms Performance: 8.671 ns/day, 2.768 hours/ns, 100.361 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8446 | 9.8446 | 9.8446 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030963 | 0.030963 | 0.030963 | 0.0 | 0.31 Output | 6.2768e-05 | 6.2768e-05 | 6.2768e-05 | 0.0 | 0.00 Modify | 0.081391 | 0.081391 | 0.081391 | 0.0 | 0.82 Other | | 0.007056 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137089 ave 137089 max 137089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137089 Ave neighs/atom = 68.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680765900393, Press = -0.246519391464037 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8052.0834 -8052.0834 -8126.6169 -8126.6169 288.45252 288.45252 23613.915 23613.915 -902.23731 -902.23731 68000 -8049.3932 -8049.3932 -8124.5361 -8124.5361 290.81082 290.81082 23642.182 23642.182 -3486.2438 -3486.2438 Loop time of 13.0336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.629 ns/day, 3.620 hours/ns, 76.725 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031529 | 0.031529 | 0.031529 | 0.0 | 0.24 Output | 0.00046928 | 0.00046928 | 0.00046928 | 0.0 | 0.00 Modify | 0.12075 | 0.12075 | 0.12075 | 0.0 | 0.93 Other | | 0.009092 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136987 ave 136987 max 136987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136987 Ave neighs/atom = 68.4935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.64754090137, Press = 0.130461962919558 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8049.3932 -8049.3932 -8124.5361 -8124.5361 290.81082 290.81082 23642.182 23642.182 -3486.2438 -3486.2438 69000 -8053.3422 -8053.3422 -8128.3529 -8128.3529 290.29911 290.29911 23630.715 23630.715 -2609.8892 -2609.8892 Loop time of 12.5805 on 1 procs for 1000 steps with 2000 atoms Performance: 6.868 ns/day, 3.495 hours/ns, 79.488 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.396 | 12.396 | 12.396 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053899 | 0.053899 | 0.053899 | 0.0 | 0.43 Output | 3.4444e-05 | 3.4444e-05 | 3.4444e-05 | 0.0 | 0.00 Modify | 0.11103 | 0.11103 | 0.11103 | 0.0 | 0.88 Other | | 0.01953 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.626041260349, Press = 1.19411061359529 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8053.3422 -8053.3422 -8128.3529 -8128.3529 290.29911 290.29911 23630.715 23630.715 -2609.8892 -2609.8892 70000 -8051.025 -8051.025 -8125.1018 -8125.1018 286.68487 286.68487 23600.358 23600.358 284.3342 284.3342 Loop time of 9.35877 on 1 procs for 1000 steps with 2000 atoms Performance: 9.232 ns/day, 2.600 hours/ns, 106.852 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2418 | 9.2418 | 9.2418 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030853 | 0.030853 | 0.030853 | 0.0 | 0.33 Output | 6.6325e-05 | 6.6325e-05 | 6.6325e-05 | 0.0 | 0.00 Modify | 0.0785 | 0.0785 | 0.0785 | 0.0 | 0.84 Other | | 0.007596 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.641500277599, Press = 1.17897641607671 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8051.025 -8051.025 -8125.1018 -8125.1018 286.68487 286.68487 23600.358 23600.358 284.3342 284.3342 71000 -8049.7176 -8049.7176 -8124.8708 -8124.8708 290.85032 290.85032 23589.647 23589.647 1337.1394 1337.1394 Loop time of 8.93297 on 1 procs for 1000 steps with 2000 atoms Performance: 9.672 ns/day, 2.481 hours/ns, 111.945 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8188 | 8.8188 | 8.8188 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025275 | 0.025275 | 0.025275 | 0.0 | 0.28 Output | 0.00015249 | 0.00015249 | 0.00015249 | 0.0 | 0.00 Modify | 0.075487 | 0.075487 | 0.075487 | 0.0 | 0.85 Other | | 0.01322 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137074 ave 137074 max 137074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137074 Ave neighs/atom = 68.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.666351479931, Press = 0.599442436517943 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8049.7176 -8049.7176 -8124.8708 -8124.8708 290.85032 290.85032 23589.647 23589.647 1337.1394 1337.1394 72000 -8052.8036 -8052.8036 -8127.4258 -8127.4258 288.79557 288.79557 23590.138 23590.138 1047.2228 1047.2228 Loop time of 9.74998 on 1 procs for 1000 steps with 2000 atoms Performance: 8.862 ns/day, 2.708 hours/ns, 102.564 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.652 | 9.652 | 9.652 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020829 | 0.020829 | 0.020829 | 0.0 | 0.21 Output | 9.8034e-05 | 9.8034e-05 | 9.8034e-05 | 0.0 | 0.00 Modify | 0.06976 | 0.06976 | 0.06976 | 0.0 | 0.72 Other | | 0.007313 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137087 ave 137087 max 137087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137087 Ave neighs/atom = 68.5435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.696603191381, Press = 0.0941807642680113 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8052.8036 -8052.8036 -8127.4258 -8127.4258 288.79557 288.79557 23590.138 23590.138 1047.2228 1047.2228 73000 -8050.3072 -8050.3072 -8127.4944 -8127.4944 298.72231 298.72231 23602.458 23602.458 -0.2149863 -0.2149863 Loop time of 10.1621 on 1 procs for 1000 steps with 2000 atoms Performance: 8.502 ns/day, 2.823 hours/ns, 98.405 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.20 Output | 4.4694e-05 | 4.4694e-05 | 4.4694e-05 | 0.0 | 0.00 Modify | 0.079929 | 0.079929 | 0.079929 | 0.0 | 0.79 Other | | 0.01735 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 68.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.677231845312, Press = 0.029586022256905 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8050.3072 -8050.3072 -8127.4944 -8127.4944 298.72231 298.72231 23602.458 23602.458 -0.2149863 -0.2149863 74000 -8052.6357 -8052.6357 -8127.6534 -8127.6534 290.32638 290.32638 23598.219 23598.219 474.94491 474.94491 Loop time of 8.13439 on 1 procs for 1000 steps with 2000 atoms Performance: 10.622 ns/day, 2.260 hours/ns, 122.935 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0274 | 8.0274 | 8.0274 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030552 | 0.030552 | 0.030552 | 0.0 | 0.38 Output | 7.5101e-05 | 7.5101e-05 | 7.5101e-05 | 0.0 | 0.00 Modify | 0.069405 | 0.069405 | 0.069405 | 0.0 | 0.85 Other | | 0.006929 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137094 ave 137094 max 137094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137094 Ave neighs/atom = 68.547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.671370039422, Press = -0.0669386213949291 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8052.6357 -8052.6357 -8127.6534 -8127.6534 290.32638 290.32638 23598.219 23598.219 474.94491 474.94491 75000 -8048.8739 -8048.8739 -8123.8105 -8123.8105 290.01221 290.01221 23607.075 23607.075 -319.93189 -319.93189 Loop time of 8.32211 on 1 procs for 1000 steps with 2000 atoms Performance: 10.382 ns/day, 2.312 hours/ns, 120.162 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.225 | 8.225 | 8.225 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02082 | 0.02082 | 0.02082 | 0.0 | 0.25 Output | 7.1334e-05 | 7.1334e-05 | 7.1334e-05 | 0.0 | 0.00 Modify | 0.069206 | 0.069206 | 0.069206 | 0.0 | 0.83 Other | | 0.007003 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137062 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.676363642009, Press = -0.0346154512018466 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8048.8739 -8048.8739 -8123.8105 -8123.8105 290.01221 290.01221 23607.075 23607.075 -319.93189 -319.93189 76000 -8050.4829 -8050.4829 -8123.7955 -8123.7955 283.7275 283.7275 23613.149 23613.149 -758.32599 -758.32599 Loop time of 9.28552 on 1 procs for 1000 steps with 2000 atoms Performance: 9.305 ns/day, 2.579 hours/ns, 107.695 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1323 | 9.1323 | 9.1323 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035906 | 0.035906 | 0.035906 | 0.0 | 0.39 Output | 3.7941e-05 | 3.7941e-05 | 3.7941e-05 | 0.0 | 0.00 Modify | 0.093504 | 0.093504 | 0.093504 | 0.0 | 1.01 Other | | 0.02377 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137156 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 68.578 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.680449684422, Press = -0.0812376690915876 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8050.4829 -8050.4829 -8123.7955 -8123.7955 283.7275 283.7275 23613.149 23613.149 -758.32599 -758.32599 77000 -8049.5255 -8049.5255 -8126.6671 -8126.6671 298.54594 298.54594 23616.038 23616.038 -946.53505 -946.53505 Loop time of 8.78088 on 1 procs for 1000 steps with 2000 atoms Performance: 9.840 ns/day, 2.439 hours/ns, 113.884 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6644 | 8.6644 | 8.6644 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 0.27 Output | 7.461e-05 | 7.461e-05 | 7.461e-05 | 0.0 | 0.00 Modify | 0.081659 | 0.081659 | 0.081659 | 0.0 | 0.93 Other | | 0.01143 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137050 ave 137050 max 137050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137050 Ave neighs/atom = 68.525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.707305192463, Press = 0.25211271902598 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8049.5255 -8049.5255 -8126.6671 -8126.6671 298.54594 298.54594 23616.038 23616.038 -946.53505 -946.53505 78000 -8046.1453 -8046.1453 -8125.0091 -8125.0091 305.21085 305.21085 23613.347 23613.347 -680.84825 -680.84825 Loop time of 12.1416 on 1 procs for 1000 steps with 2000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.361 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.02 | 12.02 | 12.02 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021677 | 0.021677 | 0.021677 | 0.0 | 0.18 Output | 3.5336e-05 | 3.5336e-05 | 3.5336e-05 | 0.0 | 0.00 Modify | 0.092015 | 0.092015 | 0.092015 | 0.0 | 0.76 Other | | 0.008075 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73074536604, Press = 0.619972566478183 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8046.1453 -8046.1453 -8125.0091 -8125.0091 305.21085 305.21085 23613.347 23613.347 -680.84825 -680.84825 79000 -8052.2455 -8052.2455 -8127.7908 -8127.7908 292.3683 292.3683 23582.609 23582.609 1842.3978 1842.3978 Loop time of 12.4042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.965 ns/day, 3.446 hours/ns, 80.618 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.213 | 12.213 | 12.213 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03147 | 0.03147 | 0.03147 | 0.0 | 0.25 Output | 3.734e-05 | 3.734e-05 | 3.734e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 1.06 Other | | 0.02787 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764475723806, Press = 0.965137788537989 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8052.2455 -8052.2455 -8127.7908 -8127.7908 292.3683 292.3683 23582.609 23582.609 1842.3978 1842.3978 80000 -8049.884 -8049.884 -8126.9428 -8126.9428 298.22552 298.22552 23560.292 23560.292 3971.4686 3971.4686 Loop time of 10.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 7.968 ns/day, 3.012 hours/ns, 92.222 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.716 | 10.716 | 10.716 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030707 | 0.030707 | 0.030707 | 0.0 | 0.28 Output | 5.3932e-05 | 5.3932e-05 | 5.3932e-05 | 0.0 | 0.00 Modify | 0.089561 | 0.089561 | 0.089561 | 0.0 | 0.83 Other | | 0.006983 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 68.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763321435756, Press = 0.532132010695025 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8049.884 -8049.884 -8126.9428 -8126.9428 298.22552 298.22552 23560.292 23560.292 3971.4686 3971.4686 81000 -8051.0182 -8051.0182 -8126.2269 -8126.2269 291.06539 291.06539 23586.288 23586.288 1639.9815 1639.9815 Loop time of 11.0998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.784 ns/day, 3.083 hours/ns, 90.092 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.922 | 10.922 | 10.922 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037545 | 0.037545 | 0.037545 | 0.0 | 0.34 Output | 6.9771e-05 | 6.9771e-05 | 6.9771e-05 | 0.0 | 0.00 Modify | 0.1275 | 0.1275 | 0.1275 | 0.0 | 1.15 Other | | 0.0128 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137168 ave 137168 max 137168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137168 Ave neighs/atom = 68.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.725624903483, Press = -0.156883621264839 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8051.0182 -8051.0182 -8126.2269 -8126.2269 291.06539 291.06539 23586.288 23586.288 1639.9815 1639.9815 82000 -8051.2737 -8051.2737 -8126.1734 -8126.1734 289.86973 289.86973 23600.405 23600.405 328.27444 328.27444 Loop time of 9.53214 on 1 procs for 1000 steps with 2000 atoms Performance: 9.064 ns/day, 2.648 hours/ns, 104.908 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4135 | 9.4135 | 9.4135 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031481 | 0.031481 | 0.031481 | 0.0 | 0.33 Output | 3.5637e-05 | 3.5637e-05 | 3.5637e-05 | 0.0 | 0.00 Modify | 0.079526 | 0.079526 | 0.079526 | 0.0 | 0.83 Other | | 0.007572 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137073 ave 137073 max 137073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137073 Ave neighs/atom = 68.5365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722066990718, Press = -0.27348517682352 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8051.2737 -8051.2737 -8126.1734 -8126.1734 289.86973 289.86973 23600.405 23600.405 328.27444 328.27444 83000 -8052.6705 -8052.6705 -8124.9439 -8124.9439 279.70528 279.70528 23612.836 23612.836 -844.96929 -844.96929 Loop time of 8.86014 on 1 procs for 1000 steps with 2000 atoms Performance: 9.752 ns/day, 2.461 hours/ns, 112.865 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 | 8.7434 | 8.7434 | 8.7434 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021158 | 0.021158 | 0.021158 | 0.0 | 0.24 Output | 4.0385e-05 | 4.0385e-05 | 4.0385e-05 | 0.0 | 0.00 Modify | 0.088859 | 0.088859 | 0.088859 | 0.0 | 1.00 Other | | 0.006644 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137002 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 68.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.686185007617, Press = -0.332099835869733 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8052.6705 -8052.6705 -8124.9439 -8124.9439 279.70528 279.70528 23612.836 23612.836 -844.96929 -844.96929 84000 -8049.5221 -8049.5221 -8126.3627 -8126.3627 297.38106 297.38106 23624.084 23624.084 -1794.5427 -1794.5427 Loop time of 9.90101 on 1 procs for 1000 steps with 2000 atoms Performance: 8.726 ns/day, 2.750 hours/ns, 101.000 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7808 | 9.7808 | 9.7808 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021222 | 0.021222 | 0.021222 | 0.0 | 0.21 Output | 5.0926e-05 | 5.0926e-05 | 5.0926e-05 | 0.0 | 0.00 Modify | 0.091818 | 0.091818 | 0.091818 | 0.0 | 0.93 Other | | 0.007077 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137005 ave 137005 max 137005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137005 Ave neighs/atom = 68.5025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.67718673559, Press = -0.0829932876374886 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8049.5221 -8049.5221 -8126.3627 -8126.3627 297.38106 297.38106 23624.084 23624.084 -1794.5427 -1794.5427 85000 -8047.3396 -8047.3396 -8123.4874 -8123.4874 294.70018 294.70018 23633.579 23633.579 -2424.1187 -2424.1187 Loop time of 10.4007 on 1 procs for 1000 steps with 2000 atoms Performance: 8.307 ns/day, 2.889 hours/ns, 96.148 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032507 | 0.032507 | 0.032507 | 0.0 | 0.31 Output | 3.8803e-05 | 3.8803e-05 | 3.8803e-05 | 0.0 | 0.00 Modify | 0.069867 | 0.069867 | 0.069867 | 0.0 | 0.67 Other | | 0.009726 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136936 ave 136936 max 136936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136936 Ave neighs/atom = 68.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668924613157, Press = 0.390275207373423 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8047.3396 -8047.3396 -8123.4874 -8123.4874 294.70018 294.70018 23633.579 23633.579 -2424.1187 -2424.1187 86000 -8051.1161 -8051.1161 -8125.353 -8125.353 287.30447 287.30447 23613.858 23613.858 -891.94332 -891.94332 Loop time of 8.93614 on 1 procs for 1000 steps with 2000 atoms Performance: 9.669 ns/day, 2.482 hours/ns, 111.905 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8264 | 8.8264 | 8.8264 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020427 | 0.020427 | 0.020427 | 0.0 | 0.23 Output | 4.278e-05 | 4.278e-05 | 4.278e-05 | 0.0 | 0.00 Modify | 0.082168 | 0.082168 | 0.082168 | 0.0 | 0.92 Other | | 0.007072 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137034 ave 137034 max 137034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137034 Ave neighs/atom = 68.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693687854804, Press = 0.978760337944386 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8051.1161 -8051.1161 -8125.353 -8125.353 287.30447 287.30447 23613.858 23613.858 -891.94332 -891.94332 87000 -8049.4546 -8049.4546 -8125.9037 -8125.9037 295.86608 295.86608 23583.935 23583.935 1771.4979 1771.4979 Loop time of 10.3055 on 1 procs for 1000 steps with 2000 atoms Performance: 8.384 ns/day, 2.863 hours/ns, 97.036 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020659 | 0.020659 | 0.020659 | 0.0 | 0.20 Output | 6.2518e-05 | 6.2518e-05 | 6.2518e-05 | 0.0 | 0.00 Modify | 0.069907 | 0.069907 | 0.069907 | 0.0 | 0.68 Other | | 0.007177 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136979 ave 136979 max 136979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136979 Ave neighs/atom = 68.4895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73474778417, Press = 0.832682988589289 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8049.4546 -8049.4546 -8125.9037 -8125.9037 295.86608 295.86608 23583.935 23583.935 1771.4979 1771.4979 88000 -8049.3239 -8049.3239 -8125.3437 -8125.3437 294.20441 294.20441 23582.008 23582.008 1957.7925 1957.7925 Loop time of 7.92856 on 1 procs for 1000 steps with 2000 atoms Performance: 10.897 ns/day, 2.202 hours/ns, 126.126 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8308 | 7.8308 | 7.8308 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020957 | 0.020957 | 0.020957 | 0.0 | 0.26 Output | 6.4031e-05 | 6.4031e-05 | 6.4031e-05 | 0.0 | 0.00 Modify | 0.069531 | 0.069531 | 0.069531 | 0.0 | 0.88 Other | | 0.007192 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137040 ave 137040 max 137040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137040 Ave neighs/atom = 68.52 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743839798818, Press = 0.188156058271916 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8049.3239 -8049.3239 -8125.3437 -8125.3437 294.20441 294.20441 23582.008 23582.008 1957.7925 1957.7925 89000 -8052.3905 -8052.3905 -8127.9625 -8127.9625 292.47169 292.47169 23579.333 23579.333 2096.0427 2096.0427 Loop time of 9.20187 on 1 procs for 1000 steps with 2000 atoms Performance: 9.389 ns/day, 2.556 hours/ns, 108.674 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0886 | 9.0886 | 9.0886 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.22 Output | 7.6173e-05 | 7.6173e-05 | 7.6173e-05 | 0.0 | 0.00 Modify | 0.085314 | 0.085314 | 0.085314 | 0.0 | 0.93 Other | | 0.007159 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137211 ave 137211 max 137211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137211 Ave neighs/atom = 68.6055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.742453011524, Press = -0.166727945225495 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8052.3905 -8052.3905 -8127.9625 -8127.9625 292.47169 292.47169 23579.333 23579.333 2096.0427 2096.0427 90000 -8047.6134 -8047.6134 -8126.1137 -8126.1137 303.80434 303.80434 23603.896 23603.896 52.306482 52.306482 Loop time of 11.4328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.557 ns/day, 3.176 hours/ns, 87.467 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.251 | 11.251 | 11.251 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030709 | 0.030709 | 0.030709 | 0.0 | 0.27 Output | 5.3421e-05 | 5.3421e-05 | 5.3421e-05 | 0.0 | 0.00 Modify | 0.13307 | 0.13307 | 0.13307 | 0.0 | 1.16 Other | | 0.01759 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137067 ave 137067 max 137067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137067 Ave neighs/atom = 68.5335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740933447426, Press = -0.504120125209529 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8047.6134 -8047.6134 -8126.1137 -8126.1137 303.80434 303.80434 23603.896 23603.896 52.306482 52.306482 91000 -8052.3761 -8052.3761 -8127.6397 -8127.6397 291.27798 291.27798 23610.048 23610.048 -633.83366 -633.83366 Loop time of 14.5338 on 1 procs for 1000 steps with 2000 atoms Performance: 5.945 ns/day, 4.037 hours/ns, 68.805 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.389 | 14.389 | 14.389 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031887 | 0.031887 | 0.031887 | 0.0 | 0.22 Output | 0.0001227 | 0.0001227 | 0.0001227 | 0.0 | 0.00 Modify | 0.094014 | 0.094014 | 0.094014 | 0.0 | 0.65 Other | | 0.01873 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137046 ave 137046 max 137046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137046 Ave neighs/atom = 68.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757398280225, Press = -0.263552102091045 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8052.3761 -8052.3761 -8127.6397 -8127.6397 291.27798 291.27798 23610.048 23610.048 -633.83366 -633.83366 92000 -8048.0003 -8048.0003 -8123.4762 -8123.4762 292.0994 292.0994 23618.694 23618.694 -1326.6259 -1326.6259 Loop time of 14.5987 on 1 procs for 1000 steps with 2000 atoms Performance: 5.918 ns/day, 4.055 hours/ns, 68.499 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064545 | 0.064545 | 0.064545 | 0.0 | 0.44 Output | 5.0304e-05 | 5.0304e-05 | 5.0304e-05 | 0.0 | 0.00 Modify | 0.10257 | 0.10257 | 0.10257 | 0.0 | 0.70 Other | | 0.01075 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136986 ave 136986 max 136986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136986 Ave neighs/atom = 68.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.768093649772, Press = -0.214858327976827 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8048.0003 -8048.0003 -8123.4762 -8123.4762 292.0994 292.0994 23618.694 23618.694 -1326.6259 -1326.6259 93000 -8052.2638 -8052.2638 -8126.2068 -8126.2068 286.16736 286.16736 23628.225 23628.225 -2280.2131 -2280.2131 Loop time of 10.9217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.911 ns/day, 3.034 hours/ns, 91.561 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.783 | 10.783 | 10.783 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031317 | 0.031317 | 0.031317 | 0.0 | 0.29 Output | 3.8673e-05 | 3.8673e-05 | 3.8673e-05 | 0.0 | 0.00 Modify | 0.089918 | 0.089918 | 0.089918 | 0.0 | 0.82 Other | | 0.0171 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137038 ave 137038 max 137038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137038 Ave neighs/atom = 68.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.762861662797, Press = 0.0541408857817323 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8052.2638 -8052.2638 -8126.2068 -8126.2068 286.16736 286.16736 23628.225 23628.225 -2280.2131 -2280.2131 94000 -8049.1495 -8049.1495 -8125.6366 -8125.6366 296.01275 296.01275 23620.503 23620.503 -1288.9689 -1288.9689 Loop time of 10.6217 on 1 procs for 1000 steps with 2000 atoms Performance: 8.134 ns/day, 2.950 hours/ns, 94.147 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033621 | 0.033621 | 0.033621 | 0.0 | 0.32 Output | 3.8512e-05 | 3.8512e-05 | 3.8512e-05 | 0.0 | 0.00 Modify | 0.10145 | 0.10145 | 0.10145 | 0.0 | 0.96 Other | | 0.007002 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136961 ave 136961 max 136961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136961 Ave neighs/atom = 68.4805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764608692459, Press = 1.0433190006147 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8049.1495 -8049.1495 -8125.6366 -8125.6366 296.01275 296.01275 23620.503 23620.503 -1288.9689 -1288.9689 95000 -8051.4928 -8051.4928 -8125.0487 -8125.0487 284.66894 284.66894 23589.176 23589.176 1112.7761 1112.7761 Loop time of 13.1087 on 1 procs for 1000 steps with 2000 atoms Performance: 6.591 ns/day, 3.641 hours/ns, 76.285 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.955 | 12.955 | 12.955 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021019 | 0.021019 | 0.021019 | 0.0 | 0.16 Output | 8.3918e-05 | 8.3918e-05 | 8.3918e-05 | 0.0 | 0.00 Modify | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.86 Other | | 0.02054 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136963 ave 136963 max 136963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136963 Ave neighs/atom = 68.4815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732772607298, Press = 0.933182749908284 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8051.4928 -8051.4928 -8125.0487 -8125.0487 284.66894 284.66894 23589.176 23589.176 1112.7761 1112.7761 96000 -8050.7646 -8050.7646 -8127.4759 -8127.4759 296.88046 296.88046 23579.578 23579.578 2066.4479 2066.4479 Loop time of 14.8062 on 1 procs for 1000 steps with 2000 atoms Performance: 5.835 ns/day, 4.113 hours/ns, 67.539 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031218 | 0.031218 | 0.031218 | 0.0 | 0.21 Output | 3.9264e-05 | 3.9264e-05 | 3.9264e-05 | 0.0 | 0.00 Modify | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.68 Other | | 0.01724 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137123 ave 137123 max 137123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137123 Ave neighs/atom = 68.5615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73791125307, Press = 0.29265411947648 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8050.7646 -8050.7646 -8127.4759 -8127.4759 296.88046 296.88046 23579.578 23579.578 2066.4479 2066.4479 97000 -8049.7595 -8049.7595 -8127.3666 -8127.3666 300.34778 300.34778 23579.146 23579.146 2146.5975 2146.5975 Loop time of 11.4858 on 1 procs for 1000 steps with 2000 atoms Performance: 7.522 ns/day, 3.191 hours/ns, 87.064 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033087 | 0.033087 | 0.033087 | 0.0 | 0.29 Output | 0.0001026 | 0.0001026 | 0.0001026 | 0.0 | 0.00 Modify | 0.081349 | 0.081349 | 0.081349 | 0.0 | 0.71 Other | | 0.009687 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137185 ave 137185 max 137185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137185 Ave neighs/atom = 68.5925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.740252075317, Press = -0.050545239394179 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8049.7595 -8049.7595 -8127.3666 -8127.3666 300.34778 300.34778 23579.146 23579.146 2146.5975 2146.5975 98000 -8053.0538 -8053.0538 -8128.148 -8128.148 290.6222 290.6222 23593.247 23593.247 672.41387 672.41387 Loop time of 9.52763 on 1 procs for 1000 steps with 2000 atoms Performance: 9.068 ns/day, 2.647 hours/ns, 104.958 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4209 | 9.4209 | 9.4209 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02084 | 0.02084 | 0.02084 | 0.0 | 0.22 Output | 3.7851e-05 | 3.7851e-05 | 3.7851e-05 | 0.0 | 0.00 Modify | 0.079066 | 0.079066 | 0.079066 | 0.0 | 0.83 Other | | 0.006797 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137080 ave 137080 max 137080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137080 Ave neighs/atom = 68.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743171574466, Press = -0.506243604828673 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8053.0538 -8053.0538 -8128.148 -8128.148 290.6222 290.6222 23593.247 23593.247 672.41387 672.41387 99000 -8049.4215 -8049.4215 -8126.9973 -8126.9973 300.22628 300.22628 23614.966 23614.966 -1094.2207 -1094.2207 Loop time of 8.58381 on 1 procs for 1000 steps with 2000 atoms Performance: 10.065 ns/day, 2.384 hours/ns, 116.498 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4679 | 8.4679 | 8.4679 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.31 Output | 6.0022e-05 | 6.0022e-05 | 6.0022e-05 | 0.0 | 0.00 Modify | 0.073523 | 0.073523 | 0.073523 | 0.0 | 0.86 Other | | 0.01573 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137035 ave 137035 max 137035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137035 Ave neighs/atom = 68.5175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732234691125, Press = -0.485364089518767 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8049.4215 -8049.4215 -8126.9973 -8126.9973 300.22628 300.22628 23614.966 23614.966 -1094.2207 -1094.2207 100000 -8052.7301 -8052.7301 -8126.9189 -8126.9189 287.11835 287.11835 23639.241 23639.241 -3397.8661 -3397.8661 Loop time of 8.47901 on 1 procs for 1000 steps with 2000 atoms Performance: 10.190 ns/day, 2.355 hours/ns, 117.938 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3788 | 8.3788 | 8.3788 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021741 | 0.021741 | 0.021741 | 0.0 | 0.26 Output | 5.2408e-05 | 5.2408e-05 | 5.2408e-05 | 0.0 | 0.00 Modify | 0.068773 | 0.068773 | 0.068773 | 0.0 | 0.81 Other | | 0.009599 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136993 ave 136993 max 136993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136993 Ave neighs/atom = 68.4965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714223028715, Press = -0.428904181463163 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8052.7301 -8052.7301 -8126.9189 -8126.9189 287.11835 287.11835 23639.241 23639.241 -3397.8661 -3397.8661 101000 -8046.4394 -8046.4394 -8123.8759 -8123.8759 299.68708 299.68708 23662.677 23662.677 -5126.2761 -5126.2761 Loop time of 10.7182 on 1 procs for 1000 steps with 2000 atoms Performance: 8.061 ns/day, 2.977 hours/ns, 93.299 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.597 | 10.597 | 10.597 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 0.30 Output | 9.2775e-05 | 9.2775e-05 | 9.2775e-05 | 0.0 | 0.00 Modify | 0.080427 | 0.080427 | 0.080427 | 0.0 | 0.75 Other | | 0.009135 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5428 ave 5428 max 5428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136885 ave 136885 max 136885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136885 Ave neighs/atom = 68.4425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730159484144, Press = 0.476754785144337 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8046.4394 -8046.4394 -8123.8759 -8123.8759 299.68708 299.68708 23662.677 23662.677 -5126.2761 -5126.2761 102000 -8050.3974 -8050.3974 -8127.6855 -8127.6855 299.11282 299.11282 23610.122 23610.122 -627.34309 -627.34309 Loop time of 9.46644 on 1 procs for 1000 steps with 2000 atoms Performance: 9.127 ns/day, 2.630 hours/ns, 105.636 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3382 | 9.3382 | 9.3382 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.24 Output | 3.9975e-05 | 3.9975e-05 | 3.9975e-05 | 0.0 | 0.00 Modify | 0.094863 | 0.094863 | 0.094863 | 0.0 | 1.00 Other | | 0.0107 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.758362612899, Press = 0.53090745247095 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8050.3974 -8050.3974 -8127.6855 -8127.6855 299.11282 299.11282 23610.122 23610.122 -627.34309 -627.34309 103000 -8049.4577 -8049.4577 -8124.6801 -8124.6801 291.11852 291.11852 23595.612 23595.612 810.47229 810.47229 Loop time of 9.39379 on 1 procs for 1000 steps with 2000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.453 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 | 9.2629 | 9.2629 | 9.2629 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020902 | 0.020902 | 0.020902 | 0.0 | 0.22 Output | 7.0903e-05 | 7.0903e-05 | 7.0903e-05 | 0.0 | 0.00 Modify | 0.091871 | 0.091871 | 0.091871 | 0.0 | 0.98 Other | | 0.01801 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136982 ave 136982 max 136982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136982 Ave neighs/atom = 68.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760960082139, Press = 0.410927090960216 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8049.4577 -8049.4577 -8124.6801 -8124.6801 291.11852 291.11852 23595.612 23595.612 810.47229 810.47229 104000 -8053.1065 -8053.1065 -8127.8527 -8127.8527 289.27529 289.27529 23583.508 23583.508 1684.0274 1684.0274 Loop time of 9.2287 on 1 procs for 1000 steps with 2000 atoms Performance: 9.362 ns/day, 2.564 hours/ns, 108.358 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 | 9.1078 | 9.1078 | 9.1078 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 0.35 Output | 8.9027e-05 | 8.9027e-05 | 8.9027e-05 | 0.0 | 0.00 Modify | 0.080783 | 0.080783 | 0.080783 | 0.0 | 0.88 Other | | 0.008047 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137076 ave 137076 max 137076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137076 Ave neighs/atom = 68.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764461308802, Press = 0.341871986273878 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8053.1065 -8053.1065 -8127.8527 -8127.8527 289.27529 289.27529 23583.508 23583.508 1684.0274 1684.0274 105000 -8048.9926 -8048.9926 -8125.7704 -8125.7704 297.13769 297.13769 23568.395 23568.395 3242.3039 3242.3039 Loop time of 10.8389 on 1 procs for 1000 steps with 2000 atoms Performance: 7.971 ns/day, 3.011 hours/ns, 92.260 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.676 | 10.676 | 10.676 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.20 Output | 3.6258e-05 | 3.6258e-05 | 3.6258e-05 | 0.0 | 0.00 Modify | 0.11196 | 0.11196 | 0.11196 | 0.0 | 1.03 Other | | 0.02939 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137014 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 68.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746219172498, Press = -0.00753869550282889 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8048.9926 -8048.9926 -8125.7704 -8125.7704 297.13769 297.13769 23568.395 23568.395 3242.3039 3242.3039 106000 -8053.631 -8053.631 -8126.8177 -8126.8177 283.24006 283.24006 23580.345 23580.345 1858.8285 1858.8285 Loop time of 8.76498 on 1 procs for 1000 steps with 2000 atoms Performance: 9.857 ns/day, 2.435 hours/ns, 114.090 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6441 | 8.6441 | 8.6441 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021369 | 0.021369 | 0.021369 | 0.0 | 0.24 Output | 6.1194e-05 | 6.1194e-05 | 6.1194e-05 | 0.0 | 0.00 Modify | 0.080998 | 0.080998 | 0.080998 | 0.0 | 0.92 Other | | 0.01842 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137153 ave 137153 max 137153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137153 Ave neighs/atom = 68.5765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733078747643, Press = -0.781882255271474 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8053.631 -8053.631 -8126.8177 -8126.8177 283.24006 283.24006 23580.345 23580.345 1858.8285 1858.8285 107000 -8049.0931 -8049.0931 -8124.179 -8124.179 290.59011 290.59011 23613.534 23613.534 -848.86611 -848.86611 Loop time of 10.7229 on 1 procs for 1000 steps with 2000 atoms Performance: 8.058 ns/day, 2.979 hours/ns, 93.259 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.535 | 10.535 | 10.535 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046798 | 0.046798 | 0.046798 | 0.0 | 0.44 Output | 7.3217e-05 | 7.3217e-05 | 7.3217e-05 | 0.0 | 0.00 Modify | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.98 Other | | 0.03639 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137069 ave 137069 max 137069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137069 Ave neighs/atom = 68.5345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712096139517, Press = -0.375460650476112 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8049.0931 -8049.0931 -8124.179 -8124.179 290.59011 290.59011 23613.534 23613.534 -848.86611 -848.86611 108000 -8051.1666 -8051.1666 -8127.7646 -8127.7646 296.442 296.442 23612.008 23612.008 -749.19578 -749.19578 Loop time of 9.4928 on 1 procs for 1000 steps with 2000 atoms Performance: 9.102 ns/day, 2.637 hours/ns, 105.343 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3902 | 9.3902 | 9.3902 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02238 | 0.02238 | 0.02238 | 0.0 | 0.24 Output | 7.984e-05 | 7.984e-05 | 7.984e-05 | 0.0 | 0.00 Modify | 0.070297 | 0.070297 | 0.070297 | 0.0 | 0.74 Other | | 0.009858 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137007 ave 137007 max 137007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137007 Ave neighs/atom = 68.5035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.708929719765, Press = -0.106626657865311 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8051.1666 -8051.1666 -8127.7646 -8127.7646 296.442 296.442 23612.008 23612.008 -749.19578 -749.19578 109000 -8052.126 -8052.126 -8128.4978 -8128.4978 295.56691 295.56691 23617.297 23617.297 -1285.0547 -1285.0547 Loop time of 8.06834 on 1 procs for 1000 steps with 2000 atoms Performance: 10.709 ns/day, 2.241 hours/ns, 123.941 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.972 | 7.972 | 7.972 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.26 Output | 3.3293e-05 | 3.3293e-05 | 3.3293e-05 | 0.0 | 0.00 Modify | 0.068479 | 0.068479 | 0.068479 | 0.0 | 0.85 Other | | 0.007057 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136954 ave 136954 max 136954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136954 Ave neighs/atom = 68.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72029100272, Press = 0.140020366737081 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8052.126 -8052.126 -8128.4978 -8128.4978 295.56691 295.56691 23617.297 23617.297 -1285.0547 -1285.0547 110000 -8048.7018 -8048.7018 -8124.8385 -8124.8385 294.657 294.657 23618.616 23618.616 -1324.0796 -1324.0796 Loop time of 8.00681 on 1 procs for 1000 steps with 2000 atoms Performance: 10.791 ns/day, 2.224 hours/ns, 124.894 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.911 | 7.911 | 7.911 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020748 | 0.020748 | 0.020748 | 0.0 | 0.26 Output | 4.0336e-05 | 4.0336e-05 | 4.0336e-05 | 0.0 | 0.00 Modify | 0.068217 | 0.068217 | 0.068217 | 0.0 | 0.85 Other | | 0.006774 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136928 ave 136928 max 136928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136928 Ave neighs/atom = 68.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.722457229952, Press = 0.427212711273307 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8048.7018 -8048.7018 -8124.8385 -8124.8385 294.657 294.657 23618.616 23618.616 -1324.0796 -1324.0796 111000 -8049.47 -8049.47 -8125.4618 -8125.4618 294.09592 294.09592 23595.516 23595.516 810.20034 810.20034 Loop time of 7.97223 on 1 procs for 1000 steps with 2000 atoms Performance: 10.838 ns/day, 2.215 hours/ns, 125.435 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.876 | 7.876 | 7.876 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02071 | 0.02071 | 0.02071 | 0.0 | 0.26 Output | 3.0227e-05 | 3.0227e-05 | 3.0227e-05 | 0.0 | 0.00 Modify | 0.068356 | 0.068356 | 0.068356 | 0.0 | 0.86 Other | | 0.007127 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137009 ave 137009 max 137009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137009 Ave neighs/atom = 68.5045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.734261716193, Press = 0.907453999440756 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8049.47 -8049.47 -8125.4618 -8125.4618 294.09592 294.09592 23595.516 23595.516 810.20034 810.20034 112000 -8050.218 -8050.218 -8125.1989 -8125.1989 290.18384 290.18384 23568.771 23568.771 3144.9518 3144.9518 Loop time of 8.49363 on 1 procs for 1000 steps with 2000 atoms Performance: 10.172 ns/day, 2.359 hours/ns, 117.735 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3825 | 8.3825 | 8.3825 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021824 | 0.021824 | 0.021824 | 0.0 | 0.26 Output | 9.0219e-05 | 9.0219e-05 | 9.0219e-05 | 0.0 | 0.00 Modify | 0.080038 | 0.080038 | 0.080038 | 0.0 | 0.94 Other | | 0.009176 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137053 ave 137053 max 137053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137053 Ave neighs/atom = 68.5265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.732406704111, Press = 0.601049281730946 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8050.218 -8050.218 -8125.1989 -8125.1989 290.18384 290.18384 23568.771 23568.771 3144.9518 3144.9518 113000 -8050.9127 -8050.9127 -8126.5386 -8126.5386 292.67979 292.67979 23568.74 23568.74 3186.3485 3186.3485 Loop time of 12.4974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.913 ns/day, 3.472 hours/ns, 80.017 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.356 | 12.356 | 12.356 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032103 | 0.032103 | 0.032103 | 0.0 | 0.26 Output | 3.5757e-05 | 3.5757e-05 | 3.5757e-05 | 0.0 | 0.00 Modify | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.81 Other | | 0.008357 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137180 ave 137180 max 137180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137180 Ave neighs/atom = 68.59 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736204741769, Press = -0.021768464653445 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8050.9127 -8050.9127 -8126.5386 -8126.5386 292.67979 292.67979 23568.74 23568.74 3186.3485 3186.3485 114000 -8047.4408 -8047.4408 -8124.5593 -8124.5593 298.45644 298.45644 23593.784 23593.784 1078.0035 1078.0035 Loop time of 11.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 7.639 ns/day, 3.142 hours/ns, 88.409 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.183 | 11.183 | 11.183 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.18 Output | 3.5547e-05 | 3.5547e-05 | 3.5547e-05 | 0.0 | 0.00 Modify | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.89 Other | | 0.007368 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137091 ave 137091 max 137091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137091 Ave neighs/atom = 68.5455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.748665532519, Press = -0.344391642707114 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8047.4408 -8047.4408 -8124.5593 -8124.5593 298.45644 298.45644 23593.784 23593.784 1078.0035 1078.0035 115000 -8051.3594 -8051.3594 -8126.0083 -8126.0083 288.89902 288.89902 23615.582 23615.582 -1004.081 -1004.081 Loop time of 10.3117 on 1 procs for 1000 steps with 2000 atoms Performance: 8.379 ns/day, 2.864 hours/ns, 96.977 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.18 | 10.18 | 10.18 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033784 | 0.033784 | 0.033784 | 0.0 | 0.33 Output | 3.6608e-05 | 3.6608e-05 | 3.6608e-05 | 0.0 | 0.00 Modify | 0.090414 | 0.090414 | 0.090414 | 0.0 | 0.88 Other | | 0.007153 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5447 ave 5447 max 5447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137075 ave 137075 max 137075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137075 Ave neighs/atom = 68.5375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769063537017, Press = -0.393525240107044 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8051.3594 -8051.3594 -8126.0083 -8126.0083 288.89902 288.89902 23615.582 23615.582 -1004.081 -1004.081 116000 -8049.3889 -8049.3889 -8125.8305 -8125.8305 295.83686 295.83686 23631.016 23631.016 -2315.4337 -2315.4337 Loop time of 10.4024 on 1 procs for 1000 steps with 2000 atoms Performance: 8.306 ns/day, 2.890 hours/ns, 96.132 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.293 | 10.293 | 10.293 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031876 | 0.031876 | 0.031876 | 0.0 | 0.31 Output | 7.8297e-05 | 7.8297e-05 | 7.8297e-05 | 0.0 | 0.00 Modify | 0.069327 | 0.069327 | 0.069327 | 0.0 | 0.67 Other | | 0.007741 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136953 ave 136953 max 136953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136953 Ave neighs/atom = 68.4765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78313443696, Press = -0.136034195604154 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8049.3889 -8049.3889 -8125.8305 -8125.8305 295.83686 295.83686 23631.016 23631.016 -2315.4337 -2315.4337 117000 -8052.7089 -8052.7089 -8127.7486 -8127.7486 290.41134 290.41134 23638.219 23638.219 -3095.1031 -3095.1031 Loop time of 8.10632 on 1 procs for 1000 steps with 2000 atoms Performance: 10.658 ns/day, 2.252 hours/ns, 123.361 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9892 | 7.9892 | 7.9892 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026897 | 0.026897 | 0.026897 | 0.0 | 0.33 Output | 6.2267e-05 | 6.2267e-05 | 6.2267e-05 | 0.0 | 0.00 Modify | 0.074035 | 0.074035 | 0.074035 | 0.0 | 0.91 Other | | 0.01611 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5429 ave 5429 max 5429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136892 ave 136892 max 136892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136892 Ave neighs/atom = 68.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797237481493, Press = 0.2850720170959 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8052.7089 -8052.7089 -8127.7486 -8127.7486 290.41134 290.41134 23638.219 23638.219 -3095.1031 -3095.1031 118000 -8049.6726 -8049.6726 -8125.9889 -8125.9889 295.35184 295.35184 23620.721 23620.721 -1442.0907 -1442.0907 Loop time of 8.04744 on 1 procs for 1000 steps with 2000 atoms Performance: 10.736 ns/day, 2.235 hours/ns, 124.263 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9463 | 7.9463 | 7.9463 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.27 Output | 0.00029102 | 0.00029102 | 0.00029102 | 0.0 | 0.00 Modify | 0.069483 | 0.069483 | 0.069483 | 0.0 | 0.86 Other | | 0.009593 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136859 ave 136859 max 136859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136859 Ave neighs/atom = 68.4295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785167818241, Press = 0.987002897023045 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8049.6726 -8049.6726 -8125.9889 -8125.9889 295.35184 295.35184 23620.721 23620.721 -1442.0907 -1442.0907 119000 -8052.6305 -8052.6305 -8128.9004 -8128.9004 295.17245 295.17245 23589.243 23589.243 1329.6322 1329.6322 Loop time of 7.98976 on 1 procs for 1000 steps with 2000 atoms Performance: 10.814 ns/day, 2.219 hours/ns, 125.160 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8797 | 7.8797 | 7.8797 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024462 | 0.024462 | 0.024462 | 0.0 | 0.31 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.072169 | 0.072169 | 0.072169 | 0.0 | 0.90 Other | | 0.01341 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136884 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778596277648, Press = 0.637051864975276 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8052.6305 -8052.6305 -8128.9004 -8128.9004 295.17245 295.17245 23589.243 23589.243 1329.6322 1329.6322 120000 -8050.506 -8050.506 -8124.2801 -8124.2801 285.51339 285.51339 23588.048 23588.048 1527.601 1527.601 Loop time of 7.89787 on 1 procs for 1000 steps with 2000 atoms Performance: 10.940 ns/day, 2.194 hours/ns, 126.616 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7823 | 7.7823 | 7.7823 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 0.33 Output | 4.5496e-05 | 4.5496e-05 | 4.5496e-05 | 0.0 | 0.00 Modify | 0.073602 | 0.073602 | 0.073602 | 0.0 | 0.93 Other | | 0.01562 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136942 ave 136942 max 136942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136942 Ave neighs/atom = 68.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783643599516, Press = 0.264355340299987 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8050.506 -8050.506 -8124.2801 -8124.2801 285.51339 285.51339 23588.048 23588.048 1527.601 1527.601 121000 -8049.0883 -8049.0883 -8128.353 -8128.353 306.76235 306.76235 23585.086 23585.086 1734.5986 1734.5986 Loop time of 7.81171 on 1 procs for 1000 steps with 2000 atoms Performance: 11.060 ns/day, 2.170 hours/ns, 128.013 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.695 | 7.695 | 7.695 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026307 | 0.026307 | 0.026307 | 0.0 | 0.34 Output | 5.8349e-05 | 5.8349e-05 | 5.8349e-05 | 0.0 | 0.00 Modify | 0.074207 | 0.074207 | 0.074207 | 0.0 | 0.95 Other | | 0.01614 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5444 ave 5444 max 5444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137151 ave 137151 max 137151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137151 Ave neighs/atom = 68.5755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782433737483, Press = -0.0473687814389094 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8049.0883 -8049.0883 -8128.353 -8128.353 306.76235 306.76235 23585.086 23585.086 1734.5986 1734.5986 122000 -8055.532 -8055.532 -8127.3459 -8127.3459 277.92724 277.92724 23597.634 23597.634 239.65818 239.65818 Loop time of 7.74335 on 1 procs for 1000 steps with 2000 atoms Performance: 11.158 ns/day, 2.151 hours/ns, 129.143 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6298 | 7.6298 | 7.6298 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025436 | 0.025436 | 0.025436 | 0.0 | 0.33 Output | 8.0301e-05 | 8.0301e-05 | 8.0301e-05 | 0.0 | 0.00 Modify | 0.073327 | 0.073327 | 0.073327 | 0.0 | 0.95 Other | | 0.01468 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137054 ave 137054 max 137054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137054 Ave neighs/atom = 68.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769356166876, Press = -0.322370588770597 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8055.532 -8055.532 -8127.3459 -8127.3459 277.92724 277.92724 23597.634 23597.634 239.65818 239.65818 123000 -8049.151 -8049.151 -8125.8201 -8125.8201 296.71734 296.71734 23638.703 23638.703 -3021.8769 -3021.8769 Loop time of 7.72923 on 1 procs for 1000 steps with 2000 atoms Performance: 11.178 ns/day, 2.147 hours/ns, 129.379 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6137 | 7.6137 | 7.6137 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026133 | 0.026133 | 0.026133 | 0.0 | 0.34 Output | 6.6134e-05 | 6.6134e-05 | 6.6134e-05 | 0.0 | 0.00 Modify | 0.073617 | 0.073617 | 0.073617 | 0.0 | 0.95 Other | | 0.01571 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136997 ave 136997 max 136997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136997 Ave neighs/atom = 68.4985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760190590415, Press = -0.96999110616119 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8049.151 -8049.151 -8125.8201 -8125.8201 296.71734 296.71734 23638.703 23638.703 -3021.8769 -3021.8769 124000 -8052.8056 -8052.8056 -8128.6584 -8128.6584 293.55835 293.55835 23650.843 23650.843 -4258.9373 -4258.9373 Loop time of 7.78441 on 1 procs for 1000 steps with 2000 atoms Performance: 11.099 ns/day, 2.162 hours/ns, 128.462 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6686 | 7.6686 | 7.6686 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026265 | 0.026265 | 0.026265 | 0.0 | 0.34 Output | 6.5122e-05 | 6.5122e-05 | 6.5122e-05 | 0.0 | 0.00 Modify | 0.073949 | 0.073949 | 0.073949 | 0.0 | 0.95 Other | | 0.01555 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136935 ave 136935 max 136935 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136935 Ave neighs/atom = 68.4675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746318562004, Press = -0.10687179971271 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8052.8056 -8052.8056 -8128.6584 -8128.6584 293.55835 293.55835 23650.843 23650.843 -4258.9373 -4258.9373 125000 -8049.5831 -8049.5831 -8125.72 -8125.72 294.65796 294.65796 23627.974 23627.974 -2146.5548 -2146.5548 Loop time of 7.68505 on 1 procs for 1000 steps with 2000 atoms Performance: 11.243 ns/day, 2.135 hours/ns, 130.123 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5735 | 7.5735 | 7.5735 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024847 | 0.024847 | 0.024847 | 0.0 | 0.32 Output | 3.9985e-05 | 3.9985e-05 | 3.9985e-05 | 0.0 | 0.00 Modify | 0.072734 | 0.072734 | 0.072734 | 0.0 | 0.95 Other | | 0.01394 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5445 ave 5445 max 5445 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136801 ave 136801 max 136801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136801 Ave neighs/atom = 68.4005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.746921940542, Press = 0.386929298819818 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8049.5831 -8049.5831 -8125.72 -8125.72 294.65796 294.65796 23627.974 23627.974 -2146.5548 -2146.5548 126000 -8046.2804 -8046.2804 -8123.6939 -8123.6939 299.59824 299.59824 23609.888 23609.888 -497.61465 -497.61465 Loop time of 8.02493 on 1 procs for 1000 steps with 2000 atoms Performance: 10.766 ns/day, 2.229 hours/ns, 124.612 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9121 | 7.9121 | 7.9121 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025755 | 0.025755 | 0.025755 | 0.0 | 0.32 Output | 6.1014e-05 | 6.1014e-05 | 6.1014e-05 | 0.0 | 0.00 Modify | 0.073134 | 0.073134 | 0.073134 | 0.0 | 0.91 Other | | 0.01392 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136956 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757619750268, Press = 0.512574514466129 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8046.2804 -8046.2804 -8123.6939 -8123.6939 299.59824 299.59824 23609.888 23609.888 -497.61465 -497.61465 127000 -8050.9997 -8050.9997 -8126.4901 -8126.4901 292.15534 292.15534 23593.519 23593.519 822.76792 822.76792 Loop time of 7.90639 on 1 procs for 1000 steps with 2000 atoms Performance: 10.928 ns/day, 2.196 hours/ns, 126.480 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7905 | 7.7905 | 7.7905 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026346 | 0.026346 | 0.026346 | 0.0 | 0.33 Output | 7.1655e-05 | 7.1655e-05 | 7.1655e-05 | 0.0 | 0.00 Modify | 0.073773 | 0.073773 | 0.073773 | 0.0 | 0.93 Other | | 0.01566 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137089 ave 137089 max 137089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137089 Ave neighs/atom = 68.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.77779162533, Press = 0.475902577439782 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8050.9997 -8050.9997 -8126.4901 -8126.4901 292.15534 292.15534 23593.519 23593.519 822.76792 822.76792 128000 -8047.3316 -8047.3316 -8127.0851 -8127.0851 308.65451 308.65451 23569.316 23569.316 3285.707 3285.707 Loop time of 7.81839 on 1 procs for 1000 steps with 2000 atoms Performance: 11.051 ns/day, 2.172 hours/ns, 127.904 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7015 | 7.7015 | 7.7015 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 0.34 Output | 6.7116e-05 | 6.7116e-05 | 6.7116e-05 | 0.0 | 0.00 Modify | 0.073918 | 0.073918 | 0.073918 | 0.0 | 0.95 Other | | 0.01616 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137054 ave 137054 max 137054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137054 Ave neighs/atom = 68.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802634008719, Press = 0.370664266709888 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8047.3316 -8047.3316 -8127.0851 -8127.0851 308.65451 308.65451 23569.316 23569.316 3285.707 3285.707 129000 -8051.9425 -8051.9425 -8128.762 -8128.762 297.29927 297.29927 23552.134 23552.134 4691.8195 4691.8195 Loop time of 7.72091 on 1 procs for 1000 steps with 2000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.518 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6098 | 7.6098 | 7.6098 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024709 | 0.024709 | 0.024709 | 0.0 | 0.32 Output | 6.2948e-05 | 6.2948e-05 | 6.2948e-05 | 0.0 | 0.00 Modify | 0.072537 | 0.072537 | 0.072537 | 0.0 | 0.94 Other | | 0.0138 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5457 ave 5457 max 5457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137071 ave 137071 max 137071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137071 Ave neighs/atom = 68.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808526292522, Press = -0.244256952457912 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8051.9425 -8051.9425 -8128.762 -8128.762 297.29927 297.29927 23552.134 23552.134 4691.8195 4691.8195 130000 -8048.5449 -8048.5449 -8125.5923 -8125.5923 298.18132 298.18132 23599.642 23599.642 388.88933 388.88933 Loop time of 7.72332 on 1 procs for 1000 steps with 2000 atoms Performance: 11.187 ns/day, 2.145 hours/ns, 129.478 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6078 | 7.6078 | 7.6078 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 0.34 Output | 5.9912e-05 | 5.9912e-05 | 5.9912e-05 | 0.0 | 0.00 Modify | 0.07388 | 0.07388 | 0.07388 | 0.0 | 0.96 Other | | 0.01554 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137052 ave 137052 max 137052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137052 Ave neighs/atom = 68.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800759523298, Press = -0.322326870249373 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8048.5449 -8048.5449 -8125.5923 -8125.5923 298.18132 298.18132 23599.642 23599.642 388.88933 388.88933 131000 -8054.8719 -8054.8719 -8127.5155 -8127.5155 281.13849 281.13849 23614.739 23614.739 -1192.2378 -1192.2378 Loop time of 7.79544 on 1 procs for 1000 steps with 2000 atoms Performance: 11.083 ns/day, 2.165 hours/ns, 128.280 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6918 | 7.6918 | 7.6918 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022729 | 0.022729 | 0.022729 | 0.0 | 0.29 Output | 2.9315e-05 | 2.9315e-05 | 2.9315e-05 | 0.0 | 0.00 Modify | 0.070433 | 0.070433 | 0.070433 | 0.0 | 0.90 Other | | 0.0104 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.787326672601, Press = -0.167253430753177 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8054.8719 -8054.8719 -8127.5155 -8127.5155 281.13849 281.13849 23614.739 23614.739 -1192.2378 -1192.2378 132000 -8049.5454 -8049.5454 -8126.1637 -8126.1637 296.52076 296.52076 23629.523 23629.523 -2162.8139 -2162.8139 Loop time of 7.93438 on 1 procs for 1000 steps with 2000 atoms Performance: 10.889 ns/day, 2.204 hours/ns, 126.034 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8362 | 7.8362 | 7.8362 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020974 | 0.020974 | 0.020974 | 0.0 | 0.26 Output | 3.6388e-05 | 3.6388e-05 | 3.6388e-05 | 0.0 | 0.00 Modify | 0.069091 | 0.069091 | 0.069091 | 0.0 | 0.87 Other | | 0.008113 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5434 ave 5434 max 5434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136985 ave 136985 max 136985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136985 Ave neighs/atom = 68.4925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.782077907396, Press = 0.0774692964794897 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8049.5454 -8049.5454 -8126.1637 -8126.1637 296.52076 296.52076 23629.523 23629.523 -2162.8139 -2162.8139 133000 -8053.2411 -8053.2411 -8126.5252 -8126.5252 283.61707 283.61707 23627.697 23627.697 -2232.4692 -2232.4692 Loop time of 7.85631 on 1 procs for 1000 steps with 2000 atoms Performance: 10.998 ns/day, 2.182 hours/ns, 127.286 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7456 | 7.7456 | 7.7456 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024697 | 0.024697 | 0.024697 | 0.0 | 0.31 Output | 9.1933e-05 | 9.1933e-05 | 9.1933e-05 | 0.0 | 0.00 Modify | 0.072325 | 0.072325 | 0.072325 | 0.0 | 0.92 Other | | 0.01361 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136930 ave 136930 max 136930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136930 Ave neighs/atom = 68.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761642223711, Press = 0.411742519426403 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8053.2411 -8053.2411 -8126.5252 -8126.5252 283.61707 283.61707 23627.697 23627.697 -2232.4692 -2232.4692 134000 -8051.8126 -8051.8126 -8125.8469 -8125.8469 286.52032 286.52032 23616.364 23616.364 -1132.9448 -1132.9448 Loop time of 7.70942 on 1 procs for 1000 steps with 2000 atoms Performance: 11.207 ns/day, 2.142 hours/ns, 129.711 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5956 | 7.5956 | 7.5956 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025542 | 0.025542 | 0.025542 | 0.0 | 0.33 Output | 9.0179e-05 | 9.0179e-05 | 9.0179e-05 | 0.0 | 0.00 Modify | 0.073022 | 0.073022 | 0.073022 | 0.0 | 0.95 Other | | 0.01515 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5422 ave 5422 max 5422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136912 ave 136912 max 136912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136912 Ave neighs/atom = 68.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.769012274632, Press = 1.05377673768424 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8051.8126 -8051.8126 -8125.8469 -8125.8469 286.52032 286.52032 23616.364 23616.364 -1132.9448 -1132.9448 135000 -8046.7373 -8046.7373 -8124.6813 -8124.6813 301.65122 301.65122 23576.596 23576.596 2720.2376 2720.2376 Loop time of 7.72089 on 1 procs for 1000 steps with 2000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.519 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.609 | 7.609 | 7.609 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024833 | 0.024833 | 0.024833 | 0.0 | 0.32 Output | 8.7343e-05 | 8.7343e-05 | 8.7343e-05 | 0.0 | 0.00 Modify | 0.07285 | 0.07285 | 0.07285 | 0.0 | 0.94 Other | | 0.01408 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136946 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790896210854, Press = 0.963379850070496 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8046.7373 -8046.7373 -8124.6813 -8124.6813 301.65122 301.65122 23576.596 23576.596 2720.2376 2720.2376 136000 -8051.5836 -8051.5836 -8126.2247 -8126.2247 288.86841 288.86841 23583.616 23583.616 1819.0746 1819.0746 Loop time of 7.76628 on 1 procs for 1000 steps with 2000 atoms Performance: 11.125 ns/day, 2.157 hours/ns, 128.762 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6516 | 7.6516 | 7.6516 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025844 | 0.025844 | 0.025844 | 0.0 | 0.33 Output | 6.6194e-05 | 6.6194e-05 | 6.6194e-05 | 0.0 | 0.00 Modify | 0.073407 | 0.073407 | 0.073407 | 0.0 | 0.95 Other | | 0.01532 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137086 ave 137086 max 137086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137086 Ave neighs/atom = 68.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807413350202, Press = 0.342698618996641 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8051.5836 -8051.5836 -8126.2247 -8126.2247 288.86841 288.86841 23583.616 23583.616 1819.0746 1819.0746 137000 -8046.9076 -8046.9076 -8123.9423 -8123.9423 298.13221 298.13221 23590.808 23590.808 1279.2382 1279.2382 Loop time of 7.72117 on 1 procs for 1000 steps with 2000 atoms Performance: 11.190 ns/day, 2.145 hours/ns, 129.514 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6095 | 7.6095 | 7.6095 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 0.32 Output | 0.00010407 | 0.00010407 | 0.00010407 | 0.0 | 0.00 Modify | 0.072641 | 0.072641 | 0.072641 | 0.0 | 0.94 Other | | 0.01393 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137008 ave 137008 max 137008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137008 Ave neighs/atom = 68.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.827903530951, Press = 0.0884415640356229 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8046.9076 -8046.9076 -8123.9423 -8123.9423 298.13221 298.13221 23590.808 23590.808 1279.2382 1279.2382 138000 -8049.4683 -8049.4683 -8125.0095 -8125.0095 292.35205 292.35205 23600.234 23600.234 489.17268 489.17268 Loop time of 7.70543 on 1 procs for 1000 steps with 2000 atoms Performance: 11.213 ns/day, 2.140 hours/ns, 129.779 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5918 | 7.5918 | 7.5918 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025459 | 0.025459 | 0.025459 | 0.0 | 0.33 Output | 6.1705e-05 | 6.1705e-05 | 6.1705e-05 | 0.0 | 0.00 Modify | 0.073271 | 0.073271 | 0.073271 | 0.0 | 0.95 Other | | 0.01486 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137081 ave 137081 max 137081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137081 Ave neighs/atom = 68.5405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826381635787, Press = -0.0899988677185765 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8049.4683 -8049.4683 -8125.0095 -8125.0095 292.35205 292.35205 23600.234 23600.234 489.17268 489.17268 139000 -8052.0196 -8052.0196 -8126.1072 -8126.1072 286.72666 286.72666 23624.804 23624.804 -1851.0325 -1851.0325 Loop time of 7.6416 on 1 procs for 1000 steps with 2000 atoms Performance: 11.307 ns/day, 2.123 hours/ns, 130.863 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5352 | 7.5352 | 7.5352 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023214 | 0.023214 | 0.023214 | 0.0 | 0.30 Output | 6.6735e-05 | 6.6735e-05 | 6.6735e-05 | 0.0 | 0.00 Modify | 0.071372 | 0.071372 | 0.071372 | 0.0 | 0.93 Other | | 0.01171 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817422477771, Press = -0.371548376051807 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8052.0196 -8052.0196 -8126.1072 -8126.1072 286.72666 286.72666 23624.804 23624.804 -1851.0325 -1851.0325 140000 -8049.5331 -8049.5331 -8126.9471 -8126.9471 299.6002 299.6002 23656.635 23656.635 -4766.5461 -4766.5461 Loop time of 7.68836 on 1 procs for 1000 steps with 2000 atoms Performance: 11.238 ns/day, 2.136 hours/ns, 130.067 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5746 | 7.5746 | 7.5746 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.33 Output | 3.9023e-05 | 3.9023e-05 | 3.9023e-05 | 0.0 | 0.00 Modify | 0.073328 | 0.073328 | 0.073328 | 0.0 | 0.95 Other | | 0.01499 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136880 ave 136880 max 136880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136880 Ave neighs/atom = 68.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799004147818, Press = 0.0555212016582586 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8049.5331 -8049.5331 -8126.9471 -8126.9471 299.6002 299.6002 23656.635 23656.635 -4766.5461 -4766.5461 141000 -8050.8778 -8050.8778 -8126.7373 -8126.7373 293.58388 293.58388 23629.078 23629.078 -2238.1176 -2238.1176 Loop time of 7.56871 on 1 procs for 1000 steps with 2000 atoms Performance: 11.415 ns/day, 2.102 hours/ns, 132.123 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4736 | 7.4736 | 7.4736 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019966 | 0.019966 | 0.019966 | 0.0 | 0.26 Output | 3.9785e-05 | 3.9785e-05 | 3.9785e-05 | 0.0 | 0.00 Modify | 0.068461 | 0.068461 | 0.068461 | 0.0 | 0.90 Other | | 0.006694 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5427 ave 5427 max 5427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136870 ave 136870 max 136870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136870 Ave neighs/atom = 68.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795095394274, Press = 0.570300796934981 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8050.8778 -8050.8778 -8126.7373 -8126.7373 293.58388 293.58388 23629.078 23629.078 -2238.1176 -2238.1176 142000 -8048.5629 -8048.5629 -8124.4339 -8124.4339 293.62852 293.62852 23610.134 23610.134 -611.41952 -611.41952 Loop time of 7.71111 on 1 procs for 1000 steps with 2000 atoms Performance: 11.205 ns/day, 2.142 hours/ns, 129.683 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5982 | 7.5982 | 7.5982 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 0.33 Output | 6.4601e-05 | 6.4601e-05 | 6.4601e-05 | 0.0 | 0.00 Modify | 0.073039 | 0.073039 | 0.073039 | 0.0 | 0.95 Other | | 0.01448 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136959 ave 136959 max 136959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136959 Ave neighs/atom = 68.4795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.79545115644, Press = 0.682794432786286 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8048.5629 -8048.5629 -8124.4339 -8124.4339 293.62852 293.62852 23610.134 23610.134 -611.41952 -611.41952 143000 -8053.2182 -8053.2182 -8128.2968 -8128.2968 290.56207 290.56207 23585.89 23585.89 1536.0036 1536.0036 Loop time of 7.66289 on 1 procs for 1000 steps with 2000 atoms Performance: 11.275 ns/day, 2.129 hours/ns, 130.499 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.552 | 7.552 | 7.552 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024731 | 0.024731 | 0.024731 | 0.0 | 0.32 Output | 6.6324e-05 | 6.6324e-05 | 6.6324e-05 | 0.0 | 0.00 Modify | 0.072461 | 0.072461 | 0.072461 | 0.0 | 0.95 Other | | 0.01359 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5466 ave 5466 max 5466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137064 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 68.532 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778825673038, Press = 0.657141101678411 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8053.2182 -8053.2182 -8128.2968 -8128.2968 290.56207 290.56207 23585.89 23585.89 1536.0036 1536.0036 144000 -8049.5997 -8049.5997 -8124.2255 -8124.2255 288.80942 288.80942 23581.032 23581.032 2115.5134 2115.5134 Loop time of 7.81111 on 1 procs for 1000 steps with 2000 atoms Performance: 11.061 ns/day, 2.170 hours/ns, 128.023 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7152 | 7.7152 | 7.7152 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020442 | 0.020442 | 0.020442 | 0.0 | 0.26 Output | 3.167e-05 | 3.167e-05 | 3.167e-05 | 0.0 | 0.00 Modify | 0.068674 | 0.068674 | 0.068674 | 0.0 | 0.88 Other | | 0.00676 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 68.5015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778848118506, Press = 0.415217082956889 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8049.5997 -8049.5997 -8124.2255 -8124.2255 288.80942 288.80942 23581.032 23581.032 2115.5134 2115.5134 145000 -8053.3989 -8053.3989 -8128.0536 -8128.0536 288.92141 288.92141 23587.636 23587.636 1333.2114 1333.2114 Loop time of 7.75477 on 1 procs for 1000 steps with 2000 atoms Performance: 11.142 ns/day, 2.154 hours/ns, 128.953 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6528 | 7.6528 | 7.6528 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.28 Output | 6.42e-05 | 6.42e-05 | 6.42e-05 | 0.0 | 0.00 Modify | 0.070192 | 0.070192 | 0.070192 | 0.0 | 0.91 Other | | 0.009643 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 68.5235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761687149157, Press = 0.119047224083731 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8053.3989 -8053.3989 -8128.0536 -8128.0536 288.92141 288.92141 23587.636 23587.636 1333.2114 1333.2114 146000 -8051.3935 -8051.3935 -8127.7916 -8127.7916 295.66857 295.66857 23601.634 23601.634 150.23169 150.23169 Loop time of 7.68011 on 1 procs for 1000 steps with 2000 atoms Performance: 11.250 ns/day, 2.133 hours/ns, 130.206 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5841 | 7.5841 | 7.5841 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020271 | 0.020271 | 0.020271 | 0.0 | 0.26 Output | 3.0327e-05 | 3.0327e-05 | 3.0327e-05 | 0.0 | 0.00 Modify | 0.068712 | 0.068712 | 0.068712 | 0.0 | 0.89 Other | | 0.006957 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5448 ave 5448 max 5448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137030 ave 137030 max 137030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137030 Ave neighs/atom = 68.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763676533118, Press = 0.0731621411748783 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8051.3935 -8051.3935 -8127.7916 -8127.7916 295.66857 295.66857 23601.634 23601.634 150.23169 150.23169 147000 -8048.6458 -8048.6458 -8125.4465 -8125.4465 297.22666 297.22666 23611.208 23611.208 -685.86477 -685.86477 Loop time of 7.68812 on 1 procs for 1000 steps with 2000 atoms Performance: 11.238 ns/day, 2.136 hours/ns, 130.071 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5926 | 7.5926 | 7.5926 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020131 | 0.020131 | 0.020131 | 0.0 | 0.26 Output | 3.0949e-05 | 3.0949e-05 | 3.0949e-05 | 0.0 | 0.00 Modify | 0.068507 | 0.068507 | 0.068507 | 0.0 | 0.89 Other | | 0.006891 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136988 ave 136988 max 136988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136988 Ave neighs/atom = 68.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.761624612942, Press = 0.120999104756154 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8048.6458 -8048.6458 -8125.4465 -8125.4465 297.22666 297.22666 23611.208 23611.208 -685.86477 -685.86477 148000 -8051.6261 -8051.6261 -8128.4738 -8128.4738 297.40847 297.40847 23617.22 23617.22 -1329.5253 -1329.5253 Loop time of 7.74917 on 1 procs for 1000 steps with 2000 atoms Performance: 11.150 ns/day, 2.153 hours/ns, 129.046 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6534 | 7.6534 | 7.6534 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020209 | 0.020209 | 0.020209 | 0.0 | 0.26 Output | 3.1058e-05 | 3.1058e-05 | 3.1058e-05 | 0.0 | 0.00 Modify | 0.068648 | 0.068648 | 0.068648 | 0.0 | 0.89 Other | | 0.006867 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5430 ave 5430 max 5430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137071 ave 137071 max 137071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137071 Ave neighs/atom = 68.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775769926315, Press = 0.111320470723682 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8051.6261 -8051.6261 -8128.4738 -8128.4738 297.40847 297.40847 23617.22 23617.22 -1329.5253 -1329.5253 149000 -8047.0771 -8047.0771 -8125.2735 -8125.2735 302.62797 302.62797 23633.63 23633.63 -2647.2928 -2647.2928 Loop time of 7.6936 on 1 procs for 1000 steps with 2000 atoms Performance: 11.230 ns/day, 2.137 hours/ns, 129.978 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.598 | 7.598 | 7.598 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020175 | 0.020175 | 0.020175 | 0.0 | 0.26 Output | 4.789e-05 | 4.789e-05 | 4.789e-05 | 0.0 | 0.00 Modify | 0.068689 | 0.068689 | 0.068689 | 0.0 | 0.89 Other | | 0.006677 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136944 ave 136944 max 136944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136944 Ave neighs/atom = 68.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790574774935, Press = 0.413427806645237 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8047.0771 -8047.0771 -8125.2735 -8125.2735 302.62797 302.62797 23633.63 23633.63 -2647.2928 -2647.2928 150000 -8050.8298 -8050.8298 -8125.8026 -8125.8026 290.15251 290.15251 23612.239 23612.239 -794.29043 -794.29043 Loop time of 7.647 on 1 procs for 1000 steps with 2000 atoms Performance: 11.299 ns/day, 2.124 hours/ns, 130.770 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5509 | 7.5509 | 7.5509 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020173 | 0.020173 | 0.020173 | 0.0 | 0.26 Output | 2.9335e-05 | 2.9335e-05 | 2.9335e-05 | 0.0 | 0.00 Modify | 0.069106 | 0.069106 | 0.069106 | 0.0 | 0.90 Other | | 0.006803 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136971 ave 136971 max 136971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136971 Ave neighs/atom = 68.4855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811361841476, Press = 0.804210392706946 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8050.8298 -8050.8298 -8125.8026 -8125.8026 290.15251 290.15251 23612.239 23612.239 -794.29043 -794.29043 151000 -8047.6238 -8047.6238 -8124.0618 -8124.0618 295.82298 295.82298 23587.007 23587.007 1567.1567 1567.1567 Loop time of 7.72902 on 1 procs for 1000 steps with 2000 atoms Performance: 11.179 ns/day, 2.147 hours/ns, 129.382 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6206 | 7.6206 | 7.6206 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024 | 0.024 | 0.024 | 0.0 | 0.31 Output | 6.8699e-05 | 6.8699e-05 | 6.8699e-05 | 0.0 | 0.00 Modify | 0.071906 | 0.071906 | 0.071906 | 0.0 | 0.93 Other | | 0.01248 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5435 ave 5435 max 5435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137013 ave 137013 max 137013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137013 Ave neighs/atom = 68.5065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816892223593, Press = 0.617853829793833 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8047.6238 -8047.6238 -8124.0618 -8124.0618 295.82298 295.82298 23587.007 23587.007 1567.1567 1567.1567 152000 -8051.78 -8051.78 -8126.6734 -8126.6734 289.84503 289.84503 23585.767 23585.767 1582.7752 1582.7752 Loop time of 7.84471 on 1 procs for 1000 steps with 2000 atoms Performance: 11.014 ns/day, 2.179 hours/ns, 127.474 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.731 | 7.731 | 7.731 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025687 | 0.025687 | 0.025687 | 0.0 | 0.33 Output | 7.1875e-05 | 7.1875e-05 | 7.1875e-05 | 0.0 | 0.00 Modify | 0.073253 | 0.073253 | 0.073253 | 0.0 | 0.93 Other | | 0.01471 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137148 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 68.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822679739967, Press = 0.266963022950646 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8051.78 -8051.78 -8126.6734 -8126.6734 289.84503 289.84503 23585.767 23585.767 1582.7752 1582.7752 153000 -8049.3354 -8049.3354 -8124.9686 -8124.9686 292.70855 292.70855 23597.259 23597.259 699.70054 699.70054 Loop time of 7.78314 on 1 procs for 1000 steps with 2000 atoms Performance: 11.101 ns/day, 2.162 hours/ns, 128.483 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6791 | 7.6791 | 7.6791 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022511 | 0.022511 | 0.022511 | 0.0 | 0.29 Output | 3.3934e-05 | 3.3934e-05 | 3.3934e-05 | 0.0 | 0.00 Modify | 0.070735 | 0.070735 | 0.070735 | 0.0 | 0.91 Other | | 0.01074 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137058 ave 137058 max 137058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137058 Ave neighs/atom = 68.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818388714606, Press = 0.137368673950261 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8049.3354 -8049.3354 -8124.9686 -8124.9686 292.70855 292.70855 23597.259 23597.259 699.70054 699.70054 154000 -8053.0117 -8053.0117 -8127.0218 -8127.0218 286.42673 286.42673 23599.837 23599.837 284.00175 284.00175 Loop time of 7.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 11.181 ns/day, 2.147 hours/ns, 129.405 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6135 | 7.6135 | 7.6135 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.33 Output | 6.9641e-05 | 6.9641e-05 | 6.9641e-05 | 0.0 | 0.00 Modify | 0.073353 | 0.073353 | 0.073353 | 0.0 | 0.95 Other | | 0.01527 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137056 ave 137056 max 137056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137056 Ave neighs/atom = 68.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803901424444, Press = 0.126026940659741 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8053.0117 -8053.0117 -8127.0218 -8127.0218 286.42673 286.42673 23599.837 23599.837 284.00175 284.00175 155000 -8049.6724 -8049.6724 -8126.6652 -8126.6652 297.97001 297.97001 23606.47 23606.47 -145.6617 -145.6617 Loop time of 7.67196 on 1 procs for 1000 steps with 2000 atoms Performance: 11.262 ns/day, 2.131 hours/ns, 130.345 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5717 | 7.5717 | 7.5717 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.28 Output | 6.356e-05 | 6.356e-05 | 6.356e-05 | 0.0 | 0.00 Modify | 0.069773 | 0.069773 | 0.069773 | 0.0 | 0.91 Other | | 0.008879 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137003 ave 137003 max 137003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137003 Ave neighs/atom = 68.5015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795959194082, Press = 0.129245361848801 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8049.6724 -8049.6724 -8126.6652 -8126.6652 297.97001 297.97001 23606.47 23606.47 -145.6617 -145.6617 156000 -8047.1562 -8047.1562 -8124.8277 -8124.8277 300.59686 300.59686 23609.354 23609.354 -392.4979 -392.4979 Loop time of 7.71752 on 1 procs for 1000 steps with 2000 atoms Performance: 11.195 ns/day, 2.144 hours/ns, 129.575 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6113 | 7.6113 | 7.6113 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023299 | 0.023299 | 0.023299 | 0.0 | 0.30 Output | 6.4371e-05 | 6.4371e-05 | 6.4371e-05 | 0.0 | 0.00 Modify | 0.071363 | 0.071363 | 0.071363 | 0.0 | 0.92 Other | | 0.01151 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5442 ave 5442 max 5442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136984 ave 136984 max 136984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136984 Ave neighs/atom = 68.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.792820914667, Press = 0.141494429443871 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8047.1562 -8047.1562 -8124.8277 -8124.8277 300.59686 300.59686 23609.354 23609.354 -392.4979 -392.4979 157000 -8051.7208 -8051.7208 -8126.9269 -8126.9269 291.05552 291.05552 23604.422 23604.422 -72.453097 -72.453097 Loop time of 7.74621 on 1 procs for 1000 steps with 2000 atoms Performance: 11.154 ns/day, 2.152 hours/ns, 129.095 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6374 | 7.6374 | 7.6374 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024158 | 0.024158 | 0.024158 | 0.0 | 0.31 Output | 0.00011292 | 0.00011292 | 0.00011292 | 0.0 | 0.00 Modify | 0.071787 | 0.071787 | 0.071787 | 0.0 | 0.93 Other | | 0.0128 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137012 ave 137012 max 137012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137012 Ave neighs/atom = 68.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809129574447, Press = 0.209259678077362 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8051.7208 -8051.7208 -8126.9269 -8126.9269 291.05552 291.05552 23604.422 23604.422 -72.453097 -72.453097 158000 -8045.9514 -8045.9514 -8124.6604 -8124.6604 304.61206 304.61206 23605.963 23605.963 -38.805634 -38.805634 Loop time of 7.74534 on 1 procs for 1000 steps with 2000 atoms Performance: 11.155 ns/day, 2.151 hours/ns, 129.110 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6365 | 7.6365 | 7.6365 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024105 | 0.024105 | 0.024105 | 0.0 | 0.31 Output | 3.4995e-05 | 3.4995e-05 | 3.4995e-05 | 0.0 | 0.00 Modify | 0.071962 | 0.071962 | 0.071962 | 0.0 | 0.93 Other | | 0.01275 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5453 ave 5453 max 5453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.826879231022, Press = 0.27874552349781 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8045.9514 -8045.9514 -8124.6604 -8124.6604 304.61206 304.61206 23605.963 23605.963 -38.805634 -38.805634 159000 -8051.0133 -8051.0133 -8126.0816 -8126.0816 290.52195 290.52195 23588.256 23588.256 1403.9785 1403.9785 Loop time of 7.88169 on 1 procs for 1000 steps with 2000 atoms Performance: 10.962 ns/day, 2.189 hours/ns, 126.876 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7769 | 7.7769 | 7.7769 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023009 | 0.023009 | 0.023009 | 0.0 | 0.29 Output | 3.2872e-05 | 3.2872e-05 | 3.2872e-05 | 0.0 | 0.00 Modify | 0.070747 | 0.070747 | 0.070747 | 0.0 | 0.90 Other | | 0.011 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137089 ave 137089 max 137089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137089 Ave neighs/atom = 68.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83309885325, Press = 0.286871763035975 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8051.0133 -8051.0133 -8126.0816 -8126.0816 290.52195 290.52195 23588.256 23588.256 1403.9785 1403.9785 160000 -8054.5683 -8054.5683 -8128.7753 -8128.7753 287.18855 287.18855 23575.166 23575.166 2475.7775 2475.7775 Loop time of 7.84174 on 1 procs for 1000 steps with 2000 atoms Performance: 11.018 ns/day, 2.178 hours/ns, 127.523 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7459 | 7.7459 | 7.7459 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020369 | 0.020369 | 0.020369 | 0.0 | 0.26 Output | 3.0026e-05 | 3.0026e-05 | 3.0026e-05 | 0.0 | 0.00 Modify | 0.068512 | 0.068512 | 0.068512 | 0.0 | 0.87 Other | | 0.006958 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5432 ave 5432 max 5432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137055 ave 137055 max 137055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137055 Ave neighs/atom = 68.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831915294419, Press = 0.114418705564799 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8054.5683 -8054.5683 -8128.7753 -8128.7753 287.18855 287.18855 23575.166 23575.166 2475.7775 2475.7775 161000 -8049.6526 -8049.6526 -8125.4603 -8125.4603 293.38338 293.38338 23579.355 23579.355 2293.0226 2293.0226 Loop time of 7.72446 on 1 procs for 1000 steps with 2000 atoms Performance: 11.185 ns/day, 2.146 hours/ns, 129.459 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6286 | 7.6286 | 7.6286 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020194 | 0.020194 | 0.020194 | 0.0 | 0.26 Output | 3.0928e-05 | 3.0928e-05 | 3.0928e-05 | 0.0 | 0.00 Modify | 0.068811 | 0.068811 | 0.068811 | 0.0 | 0.89 Other | | 0.006798 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137083 ave 137083 max 137083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137083 Ave neighs/atom = 68.5415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822456613874, Press = -0.203070181572102 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8049.6526 -8049.6526 -8125.4603 -8125.4603 293.38338 293.38338 23579.355 23579.355 2293.0226 2293.0226 162000 -8053.5702 -8053.5702 -8127.5341 -8127.5341 286.24793 286.24793 23605.007 23605.007 -217.01728 -217.01728 Loop time of 7.81914 on 1 procs for 1000 steps with 2000 atoms Performance: 11.050 ns/day, 2.172 hours/ns, 127.891 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7232 | 7.7232 | 7.7232 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020391 | 0.020391 | 0.020391 | 0.0 | 0.26 Output | 3.1369e-05 | 3.1369e-05 | 3.1369e-05 | 0.0 | 0.00 Modify | 0.068813 | 0.068813 | 0.068813 | 0.0 | 0.88 Other | | 0.006745 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5454 ave 5454 max 5454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137112 ave 137112 max 137112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137112 Ave neighs/atom = 68.556 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807284491488, Press = -0.393263098744667 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8053.5702 -8053.5702 -8127.5341 -8127.5341 286.24793 286.24793 23605.007 23605.007 -217.01728 -217.01728 163000 -8052.2818 -8052.2818 -8126.9571 -8126.9571 289.00099 289.00099 23615.874 23615.874 -1215.1688 -1215.1688 Loop time of 7.7744 on 1 procs for 1000 steps with 2000 atoms Performance: 11.113 ns/day, 2.160 hours/ns, 128.627 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6785 | 7.6785 | 7.6785 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020511 | 0.020511 | 0.020511 | 0.0 | 0.26 Output | 3.0627e-05 | 3.0627e-05 | 3.0627e-05 | 0.0 | 0.00 Modify | 0.068672 | 0.068672 | 0.068672 | 0.0 | 0.88 Other | | 0.006713 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136999 ave 136999 max 136999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136999 Ave neighs/atom = 68.4995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.80930119112, Press = -0.0107651143231685 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8052.2818 -8052.2818 -8126.9571 -8126.9571 289.00099 289.00099 23615.874 23615.874 -1215.1688 -1215.1688 164000 -8046.988 -8046.988 -8124.0141 -8124.0141 298.09888 298.09888 23615.916 23615.916 -965.1465 -965.1465 Loop time of 7.81642 on 1 procs for 1000 steps with 2000 atoms Performance: 11.054 ns/day, 2.171 hours/ns, 127.936 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7207 | 7.7207 | 7.7207 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 0.26 Output | 3.0948e-05 | 3.0948e-05 | 3.0948e-05 | 0.0 | 0.00 Modify | 0.068419 | 0.068419 | 0.068419 | 0.0 | 0.88 Other | | 0.006727 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136969 ave 136969 max 136969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136969 Ave neighs/atom = 68.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822361822809, Press = 0.125370405215268 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8046.988 -8046.988 -8124.0141 -8124.0141 298.09888 298.09888 23615.916 23615.916 -965.1465 -965.1465 165000 -8050.4387 -8050.4387 -8126.0409 -8126.0409 292.58839 292.58839 23611.812 23611.812 -662.34456 -662.34456 Loop time of 7.73583 on 1 procs for 1000 steps with 2000 atoms Performance: 11.169 ns/day, 2.149 hours/ns, 129.269 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6398 | 7.6398 | 7.6398 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020238 | 0.020238 | 0.020238 | 0.0 | 0.26 Output | 2.9174e-05 | 2.9174e-05 | 2.9174e-05 | 0.0 | 0.00 Modify | 0.069031 | 0.069031 | 0.069031 | 0.0 | 0.89 Other | | 0.006774 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137041 ave 137041 max 137041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137041 Ave neighs/atom = 68.5205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832738202836, Press = 0.17431229315775 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8050.4387 -8050.4387 -8126.0409 -8126.0409 292.58839 292.58839 23611.812 23611.812 -662.34456 -662.34456 166000 -8051.3333 -8051.3333 -8127.0757 -8127.0757 293.1309 293.1309 23607.197 23607.197 -317.30454 -317.30454 Loop time of 7.69371 on 1 procs for 1000 steps with 2000 atoms Performance: 11.230 ns/day, 2.137 hours/ns, 129.976 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5977 | 7.5977 | 7.5977 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020212 | 0.020212 | 0.020212 | 0.0 | 0.26 Output | 3.1118e-05 | 3.1118e-05 | 3.1118e-05 | 0.0 | 0.00 Modify | 0.069022 | 0.069022 | 0.069022 | 0.0 | 0.90 Other | | 0.006754 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136989 ave 136989 max 136989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136989 Ave neighs/atom = 68.4945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851732606182, Press = 0.372621982908599 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8051.3333 -8051.3333 -8127.0757 -8127.0757 293.1309 293.1309 23607.197 23607.197 -317.30454 -317.30454 167000 -8048.9136 -8048.9136 -8125.4084 -8125.4084 296.0429 296.0429 23580.358 23580.358 2191.2306 2191.2306 Loop time of 7.6921 on 1 procs for 1000 steps with 2000 atoms Performance: 11.232 ns/day, 2.137 hours/ns, 130.004 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5967 | 7.5967 | 7.5967 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020139 | 0.020139 | 0.020139 | 0.0 | 0.26 Output | 3.4866e-05 | 3.4866e-05 | 3.4866e-05 | 0.0 | 0.00 Modify | 0.068484 | 0.068484 | 0.068484 | 0.0 | 0.89 Other | | 0.006732 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137047 ave 137047 max 137047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137047 Ave neighs/atom = 68.5235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855017243828, Press = 0.476142771658159 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8048.9136 -8048.9136 -8125.4084 -8125.4084 296.0429 296.0429 23580.358 23580.358 2191.2306 2191.2306 168000 -8052.1558 -8052.1558 -8126.4947 -8126.4947 287.69924 287.69924 23567.038 23567.038 3219.1302 3219.1302 Loop time of 7.74742 on 1 procs for 1000 steps with 2000 atoms Performance: 11.152 ns/day, 2.152 hours/ns, 129.075 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6516 | 7.6516 | 7.6516 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020196 | 0.020196 | 0.020196 | 0.0 | 0.26 Output | 0.0001302 | 0.0001302 | 0.0001302 | 0.0 | 0.00 Modify | 0.068737 | 0.068737 | 0.068737 | 0.0 | 0.89 Other | | 0.006717 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5450 ave 5450 max 5450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137101 ave 137101 max 137101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137101 Ave neighs/atom = 68.5505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855559051644, Press = 0.159769110010344 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8052.1558 -8052.1558 -8126.4947 -8126.4947 287.69924 287.69924 23567.038 23567.038 3219.1302 3219.1302 169000 -8046.8098 -8046.8098 -8124.8874 -8124.8874 302.16845 302.16845 23584.297 23584.297 1924.5932 1924.5932 Loop time of 7.65069 on 1 procs for 1000 steps with 2000 atoms Performance: 11.293 ns/day, 2.125 hours/ns, 130.707 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.555 | 7.555 | 7.555 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020091 | 0.020091 | 0.020091 | 0.0 | 0.26 Output | 3.3683e-05 | 3.3683e-05 | 3.3683e-05 | 0.0 | 0.00 Modify | 0.068717 | 0.068717 | 0.068717 | 0.0 | 0.90 Other | | 0.006825 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5449 ave 5449 max 5449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137122 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863651073803, Press = -0.106460266560737 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8046.8098 -8046.8098 -8124.8874 -8124.8874 302.16845 302.16845 23584.297 23584.297 1924.5932 1924.5932 170000 -8051.8837 -8051.8837 -8127.5916 -8127.5916 292.99755 292.99755 23602.086 23602.086 -51.711463 -51.711463 Loop time of 7.64659 on 1 procs for 1000 steps with 2000 atoms Performance: 11.299 ns/day, 2.124 hours/ns, 130.777 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5507 | 7.5507 | 7.5507 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02031 | 0.02031 | 0.02031 | 0.0 | 0.27 Output | 3.3883e-05 | 3.3883e-05 | 3.3883e-05 | 0.0 | 0.00 Modify | 0.068778 | 0.068778 | 0.068778 | 0.0 | 0.90 Other | | 0.00676 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137117 ave 137117 max 137117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137117 Ave neighs/atom = 68.5585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.876365923088, Press = -0.156760387405286 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8051.8837 -8051.8837 -8127.5916 -8127.5916 292.99755 292.99755 23602.086 23602.086 -51.711463 -51.711463 171000 -8047.7736 -8047.7736 -8125.7288 -8125.7288 301.69474 301.69474 23611.716 23611.716 -603.19995 -603.19995 Loop time of 7.63849 on 1 procs for 1000 steps with 2000 atoms Performance: 11.311 ns/day, 2.122 hours/ns, 130.916 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5301 | 7.5301 | 7.5301 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023818 | 0.023818 | 0.023818 | 0.0 | 0.31 Output | 7.2556e-05 | 7.2556e-05 | 7.2556e-05 | 0.0 | 0.00 Modify | 0.071701 | 0.071701 | 0.071701 | 0.0 | 0.94 Other | | 0.01283 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5460 ave 5460 max 5460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 68.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882404008833, Press = 0.0677490574328729 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8047.7736 -8047.7736 -8125.7288 -8125.7288 301.69474 301.69474 23611.716 23611.716 -603.19995 -603.19995 172000 -8050.8536 -8050.8536 -8125.8918 -8125.8918 290.40554 290.40554 23608.914 23608.914 -519.49352 -519.49352 Loop time of 8.03254 on 1 procs for 1000 steps with 2000 atoms Performance: 10.756 ns/day, 2.231 hours/ns, 124.494 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9325 | 7.9325 | 7.9325 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021479 | 0.021479 | 0.021479 | 0.0 | 0.27 Output | 9.2283e-05 | 9.2283e-05 | 9.2283e-05 | 0.0 | 0.00 Modify | 0.069316 | 0.069316 | 0.069316 | 0.0 | 0.86 Other | | 0.00918 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5455 ave 5455 max 5455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136958 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885526451244, Press = 0.0979896150132478 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8050.8536 -8050.8536 -8125.8918 -8125.8918 290.40554 290.40554 23608.914 23608.914 -519.49352 -519.49352 173000 -8050.5008 -8050.5008 -8125.9413 -8125.9413 291.96268 291.96268 23610.089 23610.089 -653.20111 -653.20111 Loop time of 7.90858 on 1 procs for 1000 steps with 2000 atoms Performance: 10.925 ns/day, 2.197 hours/ns, 126.445 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7939 | 7.7939 | 7.7939 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026121 | 0.026121 | 0.026121 | 0.0 | 0.33 Output | 6.5313e-05 | 6.5313e-05 | 6.5313e-05 | 0.0 | 0.00 Modify | 0.073392 | 0.073392 | 0.073392 | 0.0 | 0.93 Other | | 0.01511 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5441 ave 5441 max 5441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137018 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 68.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904200213424, Press = 0.105654427218691 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8050.5008 -8050.5008 -8125.9413 -8125.9413 291.96268 291.96268 23610.089 23610.089 -653.20111 -653.20111 174000 -8047.6528 -8047.6528 -8125.3969 -8125.3969 300.87758 300.87758 23601.622 23601.622 304.53976 304.53976 Loop time of 7.83419 on 1 procs for 1000 steps with 2000 atoms Performance: 11.029 ns/day, 2.176 hours/ns, 127.646 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7192 | 7.7192 | 7.7192 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026058 | 0.026058 | 0.026058 | 0.0 | 0.33 Output | 6.0273e-05 | 6.0273e-05 | 6.0273e-05 | 0.0 | 0.00 Modify | 0.073494 | 0.073494 | 0.073494 | 0.0 | 0.94 Other | | 0.01541 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137039 ave 137039 max 137039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137039 Ave neighs/atom = 68.5195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9124734282, Press = 0.338299900549914 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8047.6528 -8047.6528 -8125.3969 -8125.3969 300.87758 300.87758 23601.622 23601.622 304.53976 304.53976 175000 -8051.9814 -8051.9814 -8127.7709 -8127.7709 293.31327 293.31327 23581.819 23581.819 1951.1078 1951.1078 Loop time of 7.71341 on 1 procs for 1000 steps with 2000 atoms Performance: 11.201 ns/day, 2.143 hours/ns, 129.644 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6006 | 7.6006 | 7.6006 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025295 | 0.025295 | 0.025295 | 0.0 | 0.33 Output | 7.7425e-05 | 7.7425e-05 | 7.7425e-05 | 0.0 | 0.00 Modify | 0.073026 | 0.073026 | 0.073026 | 0.0 | 0.95 Other | | 0.01442 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5461 ave 5461 max 5461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 68.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923576828733, Press = 0.23986378890055 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8051.9814 -8051.9814 -8127.7709 -8127.7709 293.31327 293.31327 23581.819 23581.819 1951.1078 1951.1078 176000 -8050.5988 -8050.5988 -8126.6045 -8126.6045 294.15012 294.15012 23574.396 23574.396 2750.4463 2750.4463 Loop time of 7.64835 on 1 procs for 1000 steps with 2000 atoms Performance: 11.297 ns/day, 2.125 hours/ns, 130.747 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5342 | 7.5342 | 7.5342 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025587 | 0.025587 | 0.025587 | 0.0 | 0.33 Output | 6.7907e-05 | 6.7907e-05 | 6.7907e-05 | 0.0 | 0.00 Modify | 0.073231 | 0.073231 | 0.073231 | 0.0 | 0.96 Other | | 0.01525 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5433 ave 5433 max 5433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137055 ave 137055 max 137055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137055 Ave neighs/atom = 68.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925079904536, Press = 0.0604900248600556 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8050.5988 -8050.5988 -8126.6045 -8126.6045 294.15012 294.15012 23574.396 23574.396 2750.4463 2750.4463 177000 -8049.12 -8049.12 -8127.1787 -8127.1787 302.09522 302.09522 23583.146 23583.146 1877.6611 1877.6611 Loop time of 7.70242 on 1 procs for 1000 steps with 2000 atoms Performance: 11.217 ns/day, 2.140 hours/ns, 129.829 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5868 | 7.5868 | 7.5868 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025962 | 0.025962 | 0.025962 | 0.0 | 0.34 Output | 6.1125e-05 | 6.1125e-05 | 6.1125e-05 | 0.0 | 0.00 Modify | 0.073752 | 0.073752 | 0.073752 | 0.0 | 0.96 Other | | 0.01586 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5439 ave 5439 max 5439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137056 ave 137056 max 137056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137056 Ave neighs/atom = 68.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921303932657, Press = -0.255140774826761 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8049.12 -8049.12 -8127.1787 -8127.1787 302.09522 302.09522 23583.146 23583.146 1877.6611 1877.6611 178000 -8051.6201 -8051.6201 -8127.3139 -8127.3139 292.94288 292.94288 23609.12 23609.12 -533.00863 -533.00863 Loop time of 7.80466 on 1 procs for 1000 steps with 2000 atoms Performance: 11.070 ns/day, 2.168 hours/ns, 128.129 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6893 | 7.6893 | 7.6893 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026079 | 0.026079 | 0.026079 | 0.0 | 0.33 Output | 6.0724e-05 | 6.0724e-05 | 6.0724e-05 | 0.0 | 0.00 Modify | 0.073776 | 0.073776 | 0.073776 | 0.0 | 0.95 Other | | 0.01549 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137033 ave 137033 max 137033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137033 Ave neighs/atom = 68.5165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928455773871, Press = -0.421787406126511 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8051.6201 -8051.6201 -8127.3139 -8127.3139 292.94288 292.94288 23609.12 23609.12 -533.00863 -533.00863 179000 -8048.2802 -8048.2802 -8125.2531 -8125.2531 297.89293 297.89293 23630.93 23630.93 -2318.4933 -2318.4933 Loop time of 7.73033 on 1 procs for 1000 steps with 2000 atoms Performance: 11.177 ns/day, 2.147 hours/ns, 129.361 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6143 | 7.6143 | 7.6143 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 0.34 Output | 6.3919e-05 | 6.3919e-05 | 6.3919e-05 | 0.0 | 0.00 Modify | 0.073679 | 0.073679 | 0.073679 | 0.0 | 0.95 Other | | 0.01585 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137015 ave 137015 max 137015 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137015 Ave neighs/atom = 68.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93576352843, Press = -0.157886665854221 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8048.2802 -8048.2802 -8125.2531 -8125.2531 297.89293 297.89293 23630.93 23630.93 -2318.4933 -2318.4933 180000 -8050.4666 -8050.4666 -8125.6805 -8125.6805 291.08538 291.08538 23620.735 23620.735 -1463.453 -1463.453 Loop time of 7.67849 on 1 procs for 1000 steps with 2000 atoms Performance: 11.252 ns/day, 2.133 hours/ns, 130.234 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5676 | 7.5676 | 7.5676 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024593 | 0.024593 | 0.024593 | 0.0 | 0.32 Output | 8.494e-05 | 8.494e-05 | 8.494e-05 | 0.0 | 0.00 Modify | 0.072471 | 0.072471 | 0.072471 | 0.0 | 0.94 Other | | 0.01372 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5458 ave 5458 max 5458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136962 ave 136962 max 136962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136962 Ave neighs/atom = 68.481 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93843802132, Press = 0.0796753055331787 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8050.4666 -8050.4666 -8125.6805 -8125.6805 291.08538 291.08538 23620.735 23620.735 -1463.453 -1463.453 181000 -8049.0035 -8049.0035 -8124.9766 -8124.9766 294.02383 294.02383 23611.878 23611.878 -634.72249 -634.72249 Loop time of 7.67737 on 1 procs for 1000 steps with 2000 atoms Performance: 11.254 ns/day, 2.133 hours/ns, 130.253 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5666 | 7.5666 | 7.5666 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024486 | 0.024486 | 0.024486 | 0.0 | 0.32 Output | 6.5383e-05 | 6.5383e-05 | 6.5383e-05 | 0.0 | 0.00 Modify | 0.072613 | 0.072613 | 0.072613 | 0.0 | 0.95 Other | | 0.01361 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5443 ave 5443 max 5443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136964 ave 136964 max 136964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136964 Ave neighs/atom = 68.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941379585224, Press = 0.17188246578428 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8049.0035 -8049.0035 -8124.9766 -8124.9766 294.02383 294.02383 23611.878 23611.878 -634.72249 -634.72249 182000 -8052.8186 -8052.8186 -8128.0418 -8128.0418 291.12148 291.12148 23600.739 23600.739 122.80396 122.80396 Loop time of 7.58481 on 1 procs for 1000 steps with 2000 atoms Performance: 11.391 ns/day, 2.107 hours/ns, 131.842 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.489 | 7.489 | 7.489 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020054 | 0.020054 | 0.020054 | 0.0 | 0.26 Output | 2.9576e-05 | 2.9576e-05 | 2.9576e-05 | 0.0 | 0.00 Modify | 0.068987 | 0.068987 | 0.068987 | 0.0 | 0.91 Other | | 0.006749 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137084 ave 137084 max 137084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137084 Ave neighs/atom = 68.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.939748879627, Press = 0.260534534748822 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8052.8186 -8052.8186 -8128.0418 -8128.0418 291.12148 291.12148 23600.739 23600.739 122.80396 122.80396 183000 -8050.059 -8050.059 -8125.8684 -8125.8684 293.39025 293.39025 23572.806 23572.806 2794.8682 2794.8682 Loop time of 7.53785 on 1 procs for 1000 steps with 2000 atoms Performance: 11.462 ns/day, 2.094 hours/ns, 132.664 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4422 | 7.4422 | 7.4422 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020043 | 0.020043 | 0.020043 | 0.0 | 0.27 Output | 3.0177e-05 | 3.0177e-05 | 3.0177e-05 | 0.0 | 0.00 Modify | 0.068754 | 0.068754 | 0.068754 | 0.0 | 0.91 Other | | 0.00681 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136993 ave 136993 max 136993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136993 Ave neighs/atom = 68.4965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.94093937512, Press = 0.339368185931507 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8050.059 -8050.059 -8125.8684 -8125.8684 293.39025 293.39025 23572.806 23572.806 2794.8682 2794.8682 184000 -8049.0863 -8049.0863 -8125.8582 -8125.8582 297.11505 297.11505 23556.16 23556.16 4505.6124 4505.6124 Loop time of 7.56789 on 1 procs for 1000 steps with 2000 atoms Performance: 11.417 ns/day, 2.102 hours/ns, 132.137 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4724 | 7.4724 | 7.4724 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020051 | 0.020051 | 0.020051 | 0.0 | 0.26 Output | 3.0507e-05 | 3.0507e-05 | 3.0507e-05 | 0.0 | 0.00 Modify | 0.068612 | 0.068612 | 0.068612 | 0.0 | 0.91 Other | | 0.006792 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5438 ave 5438 max 5438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137088 ave 137088 max 137088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137088 Ave neighs/atom = 68.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943451145527, Press = 0.0264904197738641 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8049.0863 -8049.0863 -8125.8582 -8125.8582 297.11505 297.11505 23556.16 23556.16 4505.6124 4505.6124 185000 -8047.9109 -8047.9109 -8125.5788 -8125.5788 300.58285 300.58285 23585.499 23585.499 1791.165 1791.165 Loop time of 7.70344 on 1 procs for 1000 steps with 2000 atoms Performance: 11.216 ns/day, 2.140 hours/ns, 129.812 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6081 | 7.6081 | 7.6081 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02007 | 0.02007 | 0.02007 | 0.0 | 0.26 Output | 3.4184e-05 | 3.4184e-05 | 3.4184e-05 | 0.0 | 0.00 Modify | 0.068229 | 0.068229 | 0.068229 | 0.0 | 0.89 Other | | 0.006961 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5451 ave 5451 max 5451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137145 ave 137145 max 137145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137145 Ave neighs/atom = 68.5725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.952595843431, Press = -0.205527566779489 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.952 | 4.952 | 4.952 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8047.9109 -8047.9109 -8125.5788 -8125.5788 300.58285 300.58285 23585.499 23585.499 1791.165 1791.165 186000 -8051.9839 -8051.9839 -8126.7219 -8126.7219 289.24352 289.24352 23606.957 23606.957 -346.7015 -346.7015 Loop time of 7.75518 on 1 procs for 1000 steps with 2000 atoms Performance: 11.141 ns/day, 2.154 hours/ns, 128.946 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6585 | 7.6585 | 7.6585 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020499 | 0.020499 | 0.020499 | 0.0 | 0.26 Output | 6.7326e-05 | 6.7326e-05 | 6.7326e-05 | 0.0 | 0.00 Modify | 0.06869 | 0.06869 | 0.06869 | 0.0 | 0.89 Other | | 0.007416 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5459 ave 5459 max 5459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 137043 ave 137043 max 137043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137043 Ave neighs/atom = 68.5215 Neighbor list builds = 0 Dangerous builds = 0 23603.879957682 LAMMPS calculation completed