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. Lattice spacing in x,y,z = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0 0 0) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (33.024436 33.024436 33.024436) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36016.8901176252 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/MO_644143102837_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 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16104.253 -16104.253 -16180 -16180 293.15 293.15 36016.89 36016.89 2246.3474 2246.3474 1000 -16024.624 -16024.624 -16092.417 -16092.417 262.36477 262.36477 36075.755 36075.755 7084.1976 7084.1976 Loop time of 98.4472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.878 ns/day, 27.346 hours/ns, 10.158 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.948 | 97.948 | 97.948 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075812 | 0.075812 | 0.075812 | 0.0 | 0.08 Output | 0.0002188 | 0.0002188 | 0.0002188 | 0.0 | 0.00 Modify | 0.36565 | 0.36565 | 0.36565 | 0.0 | 0.37 Other | | 0.05782 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16024.624 -16024.624 -16092.417 -16092.417 262.36477 262.36477 36075.755 36075.755 7084.1976 7084.1976 2000 -16024.69 -16024.69 -16102.718 -16102.718 301.97393 301.97393 36205.354 36205.354 -814.51516 -814.51516 Loop time of 100.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.859 ns/day, 27.936 hours/ns, 9.944 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.07 | 100.07 | 100.07 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07566 | 0.07566 | 0.07566 | 0.0 | 0.08 Output | 0.00020737 | 0.00020737 | 0.00020737 | 0.0 | 0.00 Modify | 0.36002 | 0.36002 | 0.36002 | 0.0 | 0.36 Other | | 0.05792 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16024.69 -16024.69 -16102.718 -16102.718 301.97393 301.97393 36205.354 36205.354 -814.51516 -814.51516 3000 -16026.762 -16026.762 -16106.112 -16106.112 307.09223 307.09223 36177.498 36177.498 518.62407 518.62407 Loop time of 104.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.903 hours/ns, 9.611 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.54 | 103.54 | 103.54 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076433 | 0.076433 | 0.076433 | 0.0 | 0.07 Output | 0.00032851 | 0.00032851 | 0.00032851 | 0.0 | 0.00 Modify | 0.37738 | 0.37738 | 0.37738 | 0.0 | 0.36 Other | | 0.05893 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steeps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16006.035 -16006.035 -16096.223 -16096.223 349.03915 349.03915 36187.564 36187.564 1206.3542 1206.3542 4000 -16005.734 -16005.734 -16088.043 -16088.043 318.54344 318.54344 36210.639 36210.639 534.53522 534.53522 Loop time of 104.328 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.980 hours/ns, 9.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.81 | 103.81 | 103.81 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0769 | 0.0769 | 0.0769 | 0.0 | 0.07 Output | 0.00024635 | 0.00024635 | 0.00024635 | 0.0 | 0.00 Modify | 0.37928 | 0.37928 | 0.37928 | 0.0 | 0.36 Other | | 0.05948 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16005.734 -16005.734 -16088.043 -16088.043 318.54344 318.54344 36210.639 36210.639 534.53522 534.53522 5000 -16005.726 -16005.726 -16092.206 -16092.206 334.68961 334.68961 36232.178 36232.178 -1118.6335 -1118.6335 Loop time of 105.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.406 hours/ns, 9.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.33 | 105.33 | 105.33 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077816 | 0.077816 | 0.077816 | 0.0 | 0.07 Output | 0.00016636 | 0.00016636 | 0.00016636 | 0.0 | 0.00 Modify | 0.3895 | 0.3895 | 0.3895 | 0.0 | 0.37 Other | | 0.06006 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115954 ave 115954 max 115954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115954 Ave neighs/atom = 57.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 322.93172185671, Press = -314.778520691177 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16005.726 -16005.726 -16092.206 -16092.206 334.68961 334.68961 36232.178 36232.178 -1118.6335 -1118.6335 6000 -16006.802 -16006.802 -16089.518 -16089.518 320.11834 320.11834 36259.594 36259.594 -2228.2798 -2228.2798 Loop time of 107.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.792 hours/ns, 9.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.7 | 106.7 | 106.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078855 | 0.078855 | 0.078855 | 0.0 | 0.07 Output | 0.00016513 | 0.00016513 | 0.00016513 | 0.0 | 0.00 Modify | 0.41577 | 0.41577 | 0.41577 | 0.0 | 0.39 Other | | 0.05994 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.350767685967, Press = 0.905890908165625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16006.802 -16006.802 -16089.518 -16089.518 320.11834 320.11834 36259.594 36259.594 -2228.2798 -2228.2798 7000 -16006.92 -16006.92 -16087.881 -16087.881 313.32654 313.32654 36188.657 36188.657 1652.2234 1652.2234 Loop time of 109.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.516 hoours/ns, 9.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.42 | 109.42 | 109.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080447 | 0.080447 | 0.080447 | 0.0 | 0.07 Output | 0.00022774 | 0.00022774 | 0.00022774 | 0.0 | 0.00 Modify | 0.4324 | 0.4324 | 0.4324 | 0.0 | 0.39 Other | | 0.06164 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115970 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.590521292136, Press = 21.328097631395 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16017.102 -16017.102 -16093.126 -16093.126 294.2232 294.2232 36247.25 36247.25 -2091.4323 -2091.4323 8000 -16015.696 -16015.696 -16101.889 -16101.889 333.57758 333.57758 36225.402 36225.402 -1559.9312 -1559.9312 Loop time of 107.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.725 hours/ns, 9.345 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.45 | 106.45 | 106.45 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078195 | 0.078195 | 0.078195 | 0.0 | 0.07 Output | 0.00016675 | 0.00016675 | 0.00016675 | 0.0 | 0.00 Modify | 0.4159 | 0.4159 | 0.4159 | 0.0 | 0.39 Other | | 0.06065 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115954 ave 115954 max 115954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115954 Ave neighs/atom = 57.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.545562827576, Press = 4.73084617594917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16015.696 -16015.696 -16101.889 -16101.889 333.57758 333.57758 36225.402 36225.402 -1559.9312 -1559.9312 9000 -16018.883 -16018.883 -16101.035 -16101.035 317.93739 317.93739 36223.136 36223.136 -1323.1834 -1323.1834 Loop time of 105.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.398 hours/ns, 9.449 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.28 | 105.28 | 105.28 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078087 | 0.078087 | 0.078087 | 0.0 | 0.07 Output | 0.00022861 | 0.00022861 | 0.00022861 | 0.0 | 0.00 Modify | 0.41251 | 0.41251 | 0.41251 | 0.0 | 0.39 Other | | 0.05995 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.422787975239, Press = 5.58204631892851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16018.883 -16018.883 -16101.035 -16101.035 317.93739 317.93739 36223.136 36223.136 -1323.1834 -1323.1834 10000 -16016.889 -16016.889 -16093.655 -16093.655 297.09304 297.09304 36241.966 36241.966 -2073.3044 -2073.3044 Loop time of 106.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.674 hours/ns, 9.361 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.27 | 106.27 | 106.27 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078175 | 0.078175 | 0.078175 | 0.0 | 0.07 Output | 0.00017145 | 0.00017145 | 0.00017145 | 0.0 | 0.00 Modify | 0.41385 | 0.41385 | 0.41385 | 0.0 | 0.39 Other | | 0.05983 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.33295977899, Press = 9.32967778856425 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16016.889 -16016.889 -16093.655 -16093.655 297.09304 297.09304 36241.966 36241.966 -2073.3044 -2073.3044 11000 -16014.479 -16014.479 -16097.812 -16097.812 322.50889 322.50889 36173.314 36173.314 1792.4593 1792.4593 Loop time of 106.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.567 hours/ns, 9.395 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 105.89 | 105.89 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077421 | 0.077421 | 0.077421 | 0.0 | 0.07 Output | 0.00017149 | 0.00017149 | 0.00017149 | 0.0 | 0.00 Modify | 0.41263 | 0.41263 | 0.41263 | 0.0 | 0.39 Other | | 0.05985 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115952 ave 115952 max 115952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115952 Ave neighs/atom = 57.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.499643094891, Press = -0.765697140494696 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16014.479 -16014.479 -16097.812 -16097.812 322.50889 322.50889 36173.314 36173.314 1792.4593 1792.4593 12000 -16017.31 -16017.31 -16102.344 -16102.344 329.0904 329.0904 36210.86 36210.86 -672.32063 -672.32063 Loop time of 106.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.538 hours/ns, 9.404 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.78 | 105.78 | 105.78 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077827 | 0.077827 | 0.077827 | 0.0 | 0.07 Output | 0.00020748 | 0.00020748 | 0.00020748 | 0.0 | 0.00 Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 0.39 Other | | 0.05987 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.518659284209, Press = 6.33112017405448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16017.31 -16017.31 -16102.344 -16102.344 329.0904 329.0904 36210.86 36210.86 -672.32063 -672.32063 13000 -16016.959 -16016.959 -16095.846 -16095.846 305.30183 305.30183 36220.672 36220.672 -833.25923 -833.25923 Loop time of 105.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.369 hours/ns, 9.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.18 | 105.18 | 105.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077052 | 0.077052 | 0.077052 | 0.0 | 0.07 Output | 0.00016916 | 0.00016916 | 0.00016916 | 0.0 | 0.00 Modify | 0.40857 | 0.40857 | 0.40857 | 0.0 | 0.39 Other | | 0.05956 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.803327704475, Press = -2.46451775332707 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16016.959 -16016.959 -16095.846 -16095.846 305.30183 305.30183 36220.672 36220.672 -833.25923 -833.25923 14000 -16015.312 -16015.312 -16099.268 -16099.268 324.91886 324.91886 36224.626 36224.626 -1095.1244 -1095.1244 Loop time of 106.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.644 hours/ns, 9.371 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.17 | 106.17 | 106.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078084 | 0.078084 | 0.078084 | 0.0 | 0.07 Output | 0.0003936 | 0.0003936 | 0.0003936 | 0.0 | 0.00 Modify | 0.4116 | 0.4116 | 0.4116 | 0.0 | 0.39 Other | | 0.05948 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.022273349253, Press = 2.52129801180619 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16015.312 -16015.312 -16099.268 -16099.268 324.91886 324.91886 36224.626 36224.626 -1095.1244 -1095.1244 15000 -16018.721 -16018.721 -16095.485 -16095.485 297.08409 297.08409 36207.74 36207.74 -164.68221 -164.68221 Loop time of 105.046 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.179 hours/ns, 9.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.5 | 104.5 | 104.5 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077172 | 0.077172 | 0.077172 | 0.0 | 0.07 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.40615 | 0.40615 | 0.40615 | 0.0 | 0.39 Other | | 0.0598 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115958 ave 115958 max 115958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115958 Ave neighs/atom = 57.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.023627684844, Press = 7.1942057245276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16018.721 -16018.721 -16095.485 -16095.485 297.08409 297.08409 36207.74 36207.74 -164.68221 -164.68221 16000 -16014.26 -16014.26 -16095.932 -16095.932 316.08254 316.08254 36146.059 36146.059 3148.8899 3148.8899 Loop time of 108.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.002 hours/ns, 9.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.45 | 107.45 | 107.45 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078682 | 0.078682 | 0.078682 | 0.0 | 0.07 Output | 0.00016735 | 0.00016735 | 0.00016735 | 0.0 | 0.00 Modify | 0.42081 | 0.42081 | 0.42081 | 0.0 | 0.39 Other | | 0.06114 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04998629346, Press = 2.19600797231884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16014.26 -16014.26 -16095.932 -16095.932 316.08254 316.08254 36146.059 36146.059 3148.8899 3148.8899 17000 -16020.557 -16020.557 -16098.625 -16098.625 302.1317 302.1317 36207.566 36207.566 -508.23141 -508.23141 Loop time of 107.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.903 hours/ns, 9.289 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.09 | 107.09 | 107.09 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079142 | 0.079142 | 0.079142 | 0.0 | 0.07 Output | 0.00025377 | 0.00025377 | 0.00025377 | 0.0 | 0.00 Modify | 0.42131 | 0.42131 | 0.42131 | 0.0 | 0.39 Other | | 0.06113 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771786884361, Press = 4.1066757855366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16037.371 -16037.371 -16110.958 -16110.958 284.7866 284.7866 36150.454 36150.454 1338.7379 1338.7379 18000 -16036.911 -16036.911 -16108.674 -16108.674 277.72936 277.72936 36192.456 36192.456 -825.67862 -825.67862 Loop time of 108.14 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.039 hours/ns, 9.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.57 | 107.57 | 107.57 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079594 | 0.079594 | 0.079594 | 0.0 | 0.07 Output | 0.00021773 | 0.00021773 | 0.00021773 | 0.0 | 0.00 Modify | 0.42523 | 0.42523 | 0.42523 | 0.0 | 0.39 Other | | 0.06109 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778425219964, Press = 0.0110996384893629 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16036.911 -16036.911 -16108.674 -16108.674 277.72936 277.72936 36192.456 36192.456 -825.67862 -825.67862 19000 -16038.329 -16038.329 -16110.609 -16110.609 279.73112 279.73112 36168.229 36168.229 411.09111 411.09111 Loop time of 107.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.793 hours/ns, 9.324 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.7 | 106.7 | 106.7 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078099 | 0.078099 | 0.078099 | 0.0 | 0.07 Output | 0.00017064 | 0.00017064 | 0.00017064 | 0.0 | 0.00 Modify | 0.41295 | 0.41295 | 0.41295 | 0.0 | 0.39 Other | | 0.05999 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764134542768, Press = 0.104909265158849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16038.329 -16038.329 -16110.609 -16110.609 279.73112 279.73112 36168.229 36168.229 411.09111 411.09111 20000 -16037.502 -16037.502 -16107.307 -16107.307 270.15258 270.15258 36189.175 36189.175 -476.4855 -476.4855 Loop time of 107.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.983 hours/ns, 9.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.37 | 107.37 | 107.37 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079487 | 0.079487 | 0.079487 | 0.0 | 0.07 Output | 0.00016706 | 0.00016706 | 0.00016706 | 0.0 | 0.00 Modify | 0.42226 | 0.42226 | 0.42226 | 0.0 | 0.39 Other | | 0.06115 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674911138658, Press = -1.68398105560199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16037.502 -16037.502 -16107.307 -16107.307 270.15258 270.15258 36189.175 36189.175 -476.4855 -476.4855 21000 -16036.958 -16036.958 -16104.186 -16104.186 260.18245 260.18245 36193.031 36193.031 -579.57168 -579.57168 Loop time of 107.864 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.962 hours/ns, 9.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.3 | 107.3 | 107.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07987 | 0.07987 | 0.07987 | 0.0 | 0.07 Output | 0.00021045 | 0.00021045 | 0.00021045 | 0.0 | 0.00 Modify | 0.42173 | 0.42173 | 0.42173 | 0.0 | 0.39 Other | | 0.06103 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.717750254748, Press = -0.633008453034798 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16036.958 -16036.958 -16104.186 -16104.186 260.18245 260.18245 36193.031 36193.031 -579.57168 -579.57168 22000 -16039.506 -16039.506 -16110.606 -16110.606 275.16525 275.16525 36132.267 36132.267 2279.8687 2279.8687 Loop time of 107.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.794 hours/ns, 9.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.7 | 106.7 | 106.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078937 | 0.078937 | 0.078937 | 0.0 | 0.07 Output | 0.00016959 | 0.00016959 | 0.00016959 | 0.0 | 0.00 Modify | 0.41668 | 0.41668 | 0.41668 | 0.0 | 0.39 Other | | 0.06094 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711277331418, Press = -5.24487651488433 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16039.506 -16039.506 -16110.606 -16110.606 275.16525 275.16525 36132.267 36132.267 2279.8687 2279.8687 23000 -16038.198 -16038.198 -16109.858 -16109.858 277.33079 277.33079 36172.394 36172.394 210.63067 210.63067 Loop time of 106.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.472 hours/ns, 9.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.55 | 105.55 | 105.55 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078044 | 0.078044 | 0.078044 | 0.0 | 0.07 Output | 0.00021526 | 0.00021526 | 0.00021526 | 0.0 | 0.00 Modify | 0.41011 | 0.41011 | 0.41011 | 0.0 | 0.39 Other | | 0.06032 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.699758038234, Press = 1.02214556913996 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16038.198 -16038.198 -16109.858 -16109.858 277.33079 277.33079 36172.394 36172.394 210.63067 210.63067 24000 -16036.898 -16036.898 -16110.692 -16110.692 285.59 285.59 36143.28 36143.28 1774.7242 1774.7242 Loop time of 108.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.137 hours/ns, 9.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.93 | 107.93 | 107.93 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079647 | 0.079647 | 0.079647 | 0.0 | 0.07 Output | 0.0001656 | 0.0001656 | 0.0001656 | 0.0 | 0.00 Modify | 0.42126 | 0.42126 | 0.42126 | 0.0 | 0.39 Other | | 0.06128 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.724439748686, Press = 0.964271592605626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16036.898 -16036.898 -16110.692 -16110.692 285.59 285.59 36143.28 36143.28 1774.7242 1774.7242 25000 -16034.721 -16034.721 -16106.938 -16106.938 279.48478 279.48478 36174.091 36174.091 401.24537 401.24537 Loop time of 108.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.116 hours/ns, 9.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.85 | 107.85 | 107.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07942 | 0.07942 | 0.07942 | 0.0 | 0.07 Output | 0.00021256 | 0.00021256 | 0.00021256 | 0.0 | 0.00 Modify | 0.42462 | 0.42462 | 0.42462 | 0.0 | 0.39 Other | | 0.06094 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814893903766, Press = 0.525582647191521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16034.721 -16034.721 -16106.938 -16106.938 279.48478 279.48478 36174.091 36174.091 401.24537 401.24537 26000 -16040.861 -16040.861 -16109.144 -16109.144 264.26063 264.26063 36245.139 36245.139 -3691.5598 -3691.5598 Loop time of 107.401 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.834 hours/ns, 9.311 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.84 | 106.84 | 106.84 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078908 | 0.078908 | 0.078908 | 0.0 | 0.07 Output | 0.00031691 | 0.00031691 | 0.00031691 | 0.0 | 0.00 Modify | 0.42019 | 0.42019 | 0.42019 | 0.0 | 0.39 Other | | 0.06114 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.776557008355, Press = -0.261507161749401 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16040.861 -16040.861 -16109.144 -16109.144 264.26063 264.26063 36245.139 36245.139 -3691.5598 -3691.5598 27000 -16032.722 -16032.722 -16105.662 -16105.662 282.28488 282.28488 36158.879 36158.879 1346.1401 1346.1401 Loop time of 110.059 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.572 hours/ns, 9.086 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.48 | 109.48 | 109.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080552 | 0.080552 | 0.080552 | 0.0 | 0.07 Output | 0.00016803 | 0.00016803 | 0.00016803 | 0.0 | 0.00 Modify | 0.43366 | 0.43366 | 0.43366 | 0.0 | 0.39 Other | | 0.06245 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.820625411381, Press = -0.802443854144173 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16032.722 -16032.722 -16105.662 -16105.662 282.28488 282.28488 36158.879 36158.879 1346.1401 1346.1401 28000 -16037.005 -16037.005 -16106.183 -16106.183 267.72432 267.72432 36170.06 36170.06 590.16024 590.16024 Loop time of 107.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.795 hours/ns, 9.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.7 | 106.7 | 106.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07847 | 0.07847 | 0.07847 | 0.0 | 0.07 Output | 0.00023004 | 0.00023004 | 0.00023004 | 0.0 | 0.00 Modify | 0.41864 | 0.41864 | 0.41864 | 0.0 | 0.39 Other | | 0.06079 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878220833076, Press = 0.257322209774224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16037.005 -16037.005 -16106.183 -16106.183 267.72432 267.72432 36170.06 36170.06 590.16024 590.16024 29000 -16037.876 -16037.876 -16106.156 -16106.156 264.25268 264.25268 36205.788 36205.788 -1259.7463 -1259.7463 Loop time of 105.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.225 hours/ns, 9.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.67 | 104.67 | 104.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078689 | 0.078689 | 0.078689 | 0.0 | 0.07 Output | 0.00016597 | 0.00016597 | 0.00016597 | 0.0 | 0.00 Modify | 0.40614 | 0.40614 | 0.40614 | 0.0 | 0.39 Other | | 0.05947 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8569328641, Press = 0.222560231273843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16037.876 -16037.876 -16106.156 -16106.156 264.25268 264.25268 36205.788 36205.788 -1259.7463 -1259.7463 30000 -16036.882 -16036.882 -16107.121 -16107.121 271.82959 271.82959 36226.185 36226.185 -2324.7877 -2324.7877 Loop time of 100.808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.857 ns/day, 28.002 hours/ns, 9.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.29 | 100.29 | 100.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074852 | 0.074852 | 0.074852 | 0.0 | 0.07 Output | 0.00016475 | 0.00016475 | 0.00016475 | 0.0 | 0.00 Modify | 0.38143 | 0.38143 | 0.38143 | 0.0 | 0.38 Other | | 0.05808 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.877051630331, Press = -1.45922523626661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16036.882 -16036.882 -16107.121 -16107.121 271.82959 271.82959 36226.185 36226.185 -2324.7877 -2324.7877 31000 -16038.097 -16038.097 -16108.222 -16108.222 271.39248 271.39248 36177.285 36177.285 59.196837 59.196837 Loop time of 106.25 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.514 hours/ns, 9.412 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.7 | 105.7 | 105.7 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07763 | 0.07763 | 0.07763 | 0.0 | 0.07 Output | 0.00020824 | 0.00020824 | 0.00020824 | 0.0 | 0.00 Modify | 0.40811 | 0.40811 | 0.40811 | 0.0 | 0.38 Other | | 0.0603 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9382228853, Press = -2.51907594527448 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16038.097 -16038.097 -16108.222 -16108.222 271.39248 271.39248 36177.285 36177.285 59.196837 59.196837 32000 -16036.381 -16036.381 -16109.928 -16109.928 284.6347 284.6347 36140.253 36140.253 1978.0732 1978.0732 Loop time of 109.383 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.384 hours/ns, 9.142 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.81 | 108.81 | 108.81 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079735 | 0.079735 | 0.079735 | 0.0 | 0.07 Output | 0.00026066 | 0.00026066 | 0.00026066 | 0.0 | 0.00 Modify | 0.42937 | 0.42937 | 0.42937 | 0.0 | 0.39 Other | | 0.0617 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975370947281, Press = -0.561788350868536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16036.381 -16036.381 -16109.928 -16109.928 284.6347 284.6347 36140.253 36140.253 1978.0732 1978.0732 33000 -16039.995 -16039.995 -16109.816 -16109.816 270.21404 270.21404 36163.489 36163.489 659.24716 659.24716 Loop time of 105.676 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.354 hours/ns, 9.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.13 | 105.13 | 105.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078004 | 0.078004 | 0.078004 | 0.0 | 0.07 Output | 0.00023748 | 0.00023748 | 0.00023748 | 0.0 | 0.00 Modify | 0.40693 | 0.40693 | 0.40693 | 0.0 | 0.39 Other | | 0.06015 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.938792480278, Press = 0.396225638427356 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16039.995 -16039.995 -16109.816 -16109.816 270.21404 270.21404 36163.489 36163.489 659.24716 659.24716 34000 -16035.225 -16035.225 -16107.785 -16107.785 280.81477 280.81477 36159.054 36159.054 1211.6792 1211.6792 Loop time of 108.035 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.010 hours/ns, 9.256 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.48 | 107.48 | 107.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078865 | 0.078865 | 0.078865 | 0.0 | 0.07 Output | 0.00016707 | 0.00016707 | 0.00016707 | 0.0 | 0.00 Modify | 0.41838 | 0.41838 | 0.41838 | 0.0 | 0.39 Other | | 0.061 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8767136934, Press = 1.19864547347931 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pld: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16005.966 -16005.966 -16094.901 -16094.901 344.18409 344.18409 36202.162 36202.162 627.89177 627.89177 35000 -16003.828 -16003.828 -16093.685 -16093.685 347.75739 347.75739 36213.75 36213.75 158.49961 158.49961 Loop time of 107.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.960 hours/ns, 9.272 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.29 | 107.29 | 107.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079581 | 0.079581 | 0.079581 | 0.0 | 0.07 Output | 0.00016976 | 0.00016976 | 0.00016976 | 0.0 | 0.00 Modify | 0.42226 | 0.42226 | 0.42226 | 0.0 | 0.39 Other | | 0.06108 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.604618782521, Press = -2.71283325254476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16003.828 -16003.828 -16093.685 -16093.685 347.75739 347.75739 36213.75 36213.75 158.49961 158.49961 36000 -16007.388 -16007.388 -16092.444 -16092.444 329.17455 329.17455 36228.468 36228.468 -712.28485 -712.28485 Loop time of 107.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.960 hours/ns, 9.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.3 | 107.3 | 107.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078749 | 0.078749 | 0.078749 | 0.0 | 0.07 Output | 0.00019694 | 0.00019694 | 0.00019694 | 0.0 | 0.00 Modify | 0.41762 | 0.41762 | 0.41762 | 0.0 | 0.39 Other | | 0.06022 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.525687283186, Press = 3.15285122221579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16007.388 -16007.388 -16092.444 -16092.444 329.17455 329.17455 36228.468 36228.468 -712.28485 -712.28485 37000 -16005.836 -16005.836 -16094.009 -16094.009 341.23804 341.23804 36202.773 36202.773 508.508 508.508 Loop time of 108.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.191 hours/ns, 9.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.12 | 108.12 | 108.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080118 | 0.080118 | 0.080118 | 0.0 | 0.07 Output | 0.00016668 | 0.00016668 | 0.00016668 | 0.0 | 0.00 Modify | 0.42623 | 0.42623 | 0.42623 | 0.0 | 0.39 Other | | 0.06155 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115970 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.520232056039, Press = -0.365939999099277 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16005.836 -16005.836 -16094.009 -16094.009 341.23804 341.23804 36202.773 36202.773 508.508 508.508 38000 -16006.991 -16006.991 -16089.923 -16089.923 320.9562 320.9562 36219.778 36219.778 -26.355536 -26.355536 Loop time of 107.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.820 hours/ns, 9.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 0.07 Output | 0.00021176 | 0.00021176 | 0.00021176 | 0.0 | 0.00 Modify | 0.42005 | 0.42005 | 0.42005 | 0.0 | 0.39 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447137378231, Press = 2.10905771817928 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16006.991 -16006.991 -16089.923 -16089.923 320.9562 320.9562 36219.778 36219.778 -26.355536 -26.355536 39000 -16003.77 -16003.77 -16091.445 -16091.445 339.31119 339.31119 36184.913 36184.913 1808.2464 1808.2464 Loop time of 104.21 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.947 hours/ns, 9.596 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.67 | 103.67 | 103.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07735 | 0.07735 | 0.07735 | 0.0 | 0.07 Output | 0.00016672 | 0.00016672 | 0.00016672 | 0.0 | 0.00 Modify | 0.40071 | 0.40071 | 0.40071 | 0.0 | 0.38 Other | | 0.05897 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52614247869, Press = -0.819110365976209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16003.77 -16003.77 -16091.445 -16091.445 339.31119 339.31119 36184.913 36184.913 1808.2464 1808.2464 40000 -16006.269 -16006.269 -16091.675 -16091.675 330.5318 330.5318 36229.613 36229.613 -588.54947 -588.54947 Loop time of 107.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.789 hours/ns, 9.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.68 | 106.68 | 106.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0791 | 0.0791 | 0.0791 | 0.0 | 0.07 Output | 0.00016459 | 0.00016459 | 0.00016459 | 0.0 | 0.00 Modify | 0.41975 | 0.41975 | 0.41975 | 0.0 | 0.39 Other | | 0.06039 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545522110504, Press = 0.9817918612961 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16006.269 -16006.269 -16091.675 -16091.675 330.5318 330.5318 36229.613 36229.613 -588.54947 -588.54947 41000 -16004.913 -16004.913 -16093.077 -16093.077 341.20284 341.20284 36231.498 36231.498 -851.14703 -851.14703 Loop time of 107.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.797 hours/ns, 9.322 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.72 | 106.72 | 106.72 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078316 | 0.078316 | 0.078316 | 0.0 | 0.07 Output | 0.00024926 | 0.00024926 | 0.00024926 | 0.0 | 0.00 Modify | 0.41535 | 0.41535 | 0.41535 | 0.0 | 0.39 Other | | 0.05992 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115962 ave 115962 max 115962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115962 Ave neighs/atom = 57.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.526589444429, Press = 0.00909125170334522 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16004.913 -16004.913 -16093.077 -16093.077 341.20284 341.20284 36231.498 36231.498 -851.14703 -851.14703 42000 -16006.369 -16006.369 -16093.213 -16093.213 336.09318 336.09318 36202.398 36202.398 593.66684 593.66684 Loop time of 108.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.200 hours/ns, 9.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.15 | 108.15 | 108.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079569 | 0.079569 | 0.079569 | 0.0 | 0.07 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.42519 | 0.42519 | 0.42519 | 0.0 | 0.39 Other | | 0.06084 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.5338715103, Press = 1.23824790638116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16006.369 -16006.369 -16093.213 -16093.213 336.09318 336.09318 36202.398 36202.398 593.66684 593.66684 43000 -16006.6 -16006.6 -16093.363 -16093.363 335.78292 335.78292 36218.25 36218.25 -230.02256 -230.02256 Loop time of 108.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.015 hours/ns, 9.255 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.49 | 107.49 | 107.49 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079888 | 0.079888 | 0.079888 | 0.0 | 0.07 Output | 0.00023383 | 0.00023383 | 0.00023383 | 0.0 | 0.00 Modify | 0.42299 | 0.42299 | 0.42299 | 0.0 | 0.39 Other | | 0.06083 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 57.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562292715733, Press = -0.267775205730728 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16006.6 -16006.6 -16093.363 -16093.363 335.78292 335.78292 36218.25 36218.25 -230.02256 -230.02256 44000 -16003.78 -16003.78 -16091.422 -16091.422 339.18388 339.18388 36217.182 36217.182 43.70204 43.70204 Loop time of 108.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.075 hours/ns, 9.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.7 | 107.7 | 107.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07944 | 0.07944 | 0.07944 | 0.0 | 0.07 Output | 0.00016641 | 0.00016641 | 0.00016641 | 0.0 | 0.00 Modify | 0.42448 | 0.42448 | 0.42448 | 0.0 | 0.39 Other | | 0.06063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 57.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.553741698628, Press = 1.31745529775004 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16003.78 -16003.78 -16091.422 -16091.422 339.18388 339.18388 36217.182 36217.182 43.70204 43.70204 45000 -16007.404 -16007.404 -16093.657 -16093.657 333.80826 333.80826 36182.05 36182.05 1647.5572 1647.5572 Loop time of 105.107 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.196 hours/ns, 9.514 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.56 | 104.56 | 104.56 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07808 | 0.07808 | 0.07808 | 0.0 | 0.07 Output | 0.00022936 | 0.00022936 | 0.00022936 | 0.0 | 0.00 Modify | 0.40497 | 0.40497 | 0.40497 | 0.0 | 0.39 Other | | 0.05951 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115958 ave 115958 max 115958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115958 Ave neighs/atom = 57.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.517856115674, Press = -0.78263065912605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16007.404 -16007.404 -16093.657 -16093.657 333.80826 333.80826 36182.05 36182.05 1647.5572 1647.5572 46000 -16003.471 -16003.471 -16089.846 -16089.846 334.28147 334.28147 36251.356 36251.356 -1579.2853 -1579.2853 Loop time of 108.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.154 hours/ns, 9.212 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.99 | 107.99 | 107.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080283 | 0.080283 | 0.080283 | 0.0 | 0.07 Output | 0.00016579 | 0.00016579 | 0.00016579 | 0.0 | 0.00 Modify | 0.42411 | 0.42411 | 0.42411 | 0.0 | 0.39 Other | | 0.06076 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.563395237228, Press = 1.72971524612713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16003.471 -16003.471 -16089.846 -16089.846 334.28147 334.28147 36251.356 36251.356 -1579.2853 -1579.2853 47000 -16005.824 -16005.824 -16091.623 -16091.623 332.04988 332.04988 36168.972 36168.972 2408.5911 2408.5911 Loop time of 107.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.826 hours/ns, 9.313 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.81 | 106.81 | 106.81 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079802 | 0.079802 | 0.079802 | 0.0 | 0.07 Output | 0.00016685 | 0.00016685 | 0.00016685 | 0.0 | 0.00 Modify | 0.41882 | 0.41882 | 0.41882 | 0.0 | 0.39 Other | | 0.06078 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115958 ave 115958 max 115958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115958 Ave neighs/atom = 57.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54497165764, Press = -0.296470500830061 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16005.824 -16005.824 -16091.623 -16091.623 332.04988 332.04988 36168.972 36168.972 2408.5911 2408.5911 48000 -15999.004 -15999.004 -16089.656 -16089.656 350.83179 350.83179 36235.956 36235.956 -638.59995 -638.59995 Loop time of 108.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.154 hours/ns, 9.212 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.99 | 107.99 | 107.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080552 | 0.080552 | 0.080552 | 0.0 | 0.07 Output | 0.00022885 | 0.00022885 | 0.00022885 | 0.0 | 0.00 Modify | 0.42539 | 0.42539 | 0.42539 | 0.0 | 0.39 Other | | 0.0603 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 57.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.613421341999, Press = 0.600334895475866 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15999.004 -15999.004 -16089.656 -16089.656 350.83179 350.83179 36235.956 36235.956 -638.59995 -638.59995 49000 -16006.476 -16006.476 -16093.568 -16093.568 337.0549 337.0549 36213.886 36213.886 -108.55501 -108.55501 Loop time of 107.239 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.789 hours/ns, 9.325 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.68 | 106.68 | 106.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079232 | 0.079232 | 0.079232 | 0.0 | 0.07 Output | 0.00020009 | 0.00020009 | 0.00020009 | 0.0 | 0.00 Modify | 0.41808 | 0.41808 | 0.41808 | 0.0 | 0.39 Other | | 0.06092 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115962 ave 115962 max 115962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115962 Ave neighs/atom = 57.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.665471810139, Press = 0.31913541651804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16006.476 -16006.476 -16093.568 -16093.568 337.0549 337.0549 36213.886 36213.886 -108.55501 -108.55501 50000 -16002.393 -16002.393 -16088.738 -16088.738 334.16614 334.16614 36240.201 36240.201 -1033.3364 -1033.3364 Loop time of 109.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.448 hours/ns, 9.123 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.04 | 109.04 | 109.04 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080279 | 0.080279 | 0.080279 | 0.0 | 0.07 Output | 0.00016614 | 0.00016614 | 0.00016614 | 0.0 | 0.00 Modify | 0.42877 | 0.42877 | 0.42877 | 0.0 | 0.39 Other | | 0.06158 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.666994447093, Press = 0.51346710585867 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16002.393 -16002.393 -16088.738 -16088.738 334.16614 334.16614 36240.201 36240.201 -1033.3364 -1033.3364 51000 -16007.778 -16007.778 -16091.904 -16091.904 325.57632 325.57632 36113.089 36113.089 5405.2599 5405.2599 Loop time of 105.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.172 hours/ns, 9.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.48 | 104.48 | 104.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07775 | 0.07775 | 0.07775 | 0.0 | 0.07 Output | 0.00020718 | 0.00020718 | 0.00020718 | 0.0 | 0.00 Modify | 0.40392 | 0.40392 | 0.40392 | 0.0 | 0.38 Other | | 0.05973 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115958 ave 115958 max 115958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115958 Ave neighs/atom = 57.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.673112783352, Press = 0.70940694147599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16007.778 -16007.778 -16091.904 -16091.904 325.57632 325.57632 36113.089 36113.089 5405.2599 5405.2599 52000 -16004.988 -16004.988 -16090.752 -16090.752 331.91602 331.91602 36278.949 36278.949 -3350.9888 -3350.9888 Loop time of 109.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.790 ns/day, 30.378 hours/ns, 9.144 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.79 | 108.79 | 108.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079976 | 0.079976 | 0.079976 | 0.0 | 0.07 Output | 0.00045901 | 0.00045901 | 0.00045901 | 0.0 | 0.00 Modify | 0.42636 | 0.42636 | 0.42636 | 0.0 | 0.39 Other | | 0.06084 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115962 ave 115962 max 115962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115962 Ave neighs/atom = 57.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.675710718826, Press = -0.0510346076531237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16004.988 -16004.988 -16090.752 -16090.752 331.91602 331.91602 36278.949 36278.949 -3350.9888 -3350.9888 53000 -16009.992 -16009.992 -16094.831 -16094.831 328.33731 328.33731 36148.226 36148.226 3386.1427 3386.1427 Loop time of 104.127 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.924 hours/ns, 9.604 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.59 | 103.59 | 103.59 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077629 | 0.077629 | 0.077629 | 0.0 | 0.07 Output | 0.00016635 | 0.00016635 | 0.00016635 | 0.0 | 0.00 Modify | 0.40029 | 0.40029 | 0.40029 | 0.0 | 0.38 Other | | 0.05915 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115954 ave 115954 max 115954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115954 Ave neighs/atom = 57.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.638010084797, Press = 0.684770437281592 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16009.992 -16009.992 -16094.831 -16094.831 328.33731 328.33731 36148.226 36148.226 3386.1427 3386.1427 54000 -16004.465 -16004.465 -16090.879 -16090.879 334.4323 334.4323 36272.128 36272.128 -2868.3041 -2868.3041 Loop time of 105.543 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.318 hours/ns, 9.475 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.99 | 104.99 | 104.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078839 | 0.078839 | 0.078839 | 0.0 | 0.07 Output | 0.00019402 | 0.00019402 | 0.00019402 | 0.0 | 0.00 Modify | 0.41095 | 0.41095 | 0.41095 | 0.0 | 0.39 Other | | 0.05994 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115968 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 57.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.578706242785, Press = 0.0855781017564941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16004.465 -16004.465 -16090.879 -16090.879 334.4323 334.4323 36272.128 36272.128 -2868.3041 -2868.3041 55000 -16009.525 -16009.525 -16094.064 -16094.064 327.17439 327.17439 36164.919 36164.919 2491.1511 2491.1511 Loop time of 108.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.102 hours/ns, 9.228 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.8 | 107.8 | 107.8 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080175 | 0.080175 | 0.080175 | 0.0 | 0.07 Output | 0.00022373 | 0.00022373 | 0.00022373 | 0.0 | 0.00 Modify | 0.42793 | 0.42793 | 0.42793 | 0.0 | 0.39 Other | | 0.06036 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115952 ave 115952 max 115952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115952 Ave neighs/atom = 57.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533515881053, Press = 0.740909041916719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16009.525 -16009.525 -16094.064 -16094.064 327.17439 327.17439 36164.919 36164.919 2491.1511 2491.1511 56000 -16003.935 -16003.935 -16087.743 -16087.743 324.34543 324.34543 36242.36 36242.36 -1012.3982 -1012.3982 Loop time of 105.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.362 hours/ns, 9.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.15 | 105.15 | 105.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078904 | 0.078904 | 0.078904 | 0.0 | 0.07 Output | 0.00021283 | 0.00021283 | 0.00021283 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 0.39 Other | | 0.05931 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115968 ave 115968 max 115968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115968 Ave neighs/atom = 57.984 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.515049297401, Press = 0.30637047586706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16003.935 -16003.935 -16087.743 -16087.743 324.34543 324.34543 36242.36 36242.36 -1012.3982 -1012.3982 57000 -16008.932 -16008.932 -16093.543 -16093.543 327.45459 327.45459 36210.428 36210.428 36.419747 36.419747 Loop time of 108.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.206 hours/ns, 9.196 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.17 | 108.17 | 108.17 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080648 | 0.080648 | 0.080648 | 0.0 | 0.07 Output | 0.0001662 | 0.0001662 | 0.0001662 | 0.0 | 0.00 Modify | 0.42883 | 0.42883 | 0.42883 | 0.0 | 0.39 Other | | 0.06098 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115942 ave 115942 max 115942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115942 Ave neighs/atom = 57.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.495493121286, Press = 0.435273536293439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16008.932 -16008.932 -16093.543 -16093.543 327.45459 327.45459 36210.428 36210.428 36.419747 36.419747 58000 -16007.468 -16007.468 -16090.836 -16090.836 322.64528 322.64528 36235.588 36235.588 -926.80905 -926.80905 Loop time of 108.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.227 hours/ns, 9.190 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.25 | 108.25 | 108.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080211 | 0.080211 | 0.080211 | 0.0 | 0.07 Output | 0.00016591 | 0.00016591 | 0.00016591 | 0.0 | 0.00 Modify | 0.42368 | 0.42368 | 0.42368 | 0.0 | 0.39 Other | | 0.06106 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437207228913, Press = 0.62827910443575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16007.468 -16007.468 -16090.836 -16090.836 322.64528 322.64528 36235.588 36235.588 -926.80905 -926.80905 59000 -16002.966 -16002.966 -16088.532 -16088.532 331.14834 331.14834 36114.652 36114.652 5548.0161 5548.0161 Loop time of 107.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.730 hours/ns, 9.343 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.47 | 106.47 | 106.47 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079019 | 0.079019 | 0.079019 | 0.0 | 0.07 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.41785 | 0.41785 | 0.41785 | 0.0 | 0.39 Other | | 0.06024 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115956 ave 115956 max 115956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115956 Ave neighs/atom = 57.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410242298755, Press = 0.322867614934228 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16002.966 -16002.966 -16088.532 -16088.532 331.14834 331.14834 36114.652 36114.652 5548.0161 5548.0161 60000 -16007.707 -16007.707 -16093.788 -16093.788 333.1413 333.1413 36293.828 36293.828 -4204.8754 -4204.8754 Loop time of 107.596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.888 hours/ns, 9.294 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.04 | 107.04 | 107.04 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078956 | 0.078956 | 0.078956 | 0.0 | 0.07 Output | 0.00016678 | 0.00016678 | 0.00016678 | 0.0 | 0.00 Modify | 0.41911 | 0.41911 | 0.41911 | 0.0 | 0.39 Other | | 0.06004 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411433028101, Press = 0.160085317840649 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16007.707 -16007.707 -16093.788 -16093.788 333.1413 333.1413 36293.828 36293.828 -4204.8754 -4204.8754 61000 -16002.468 -16002.468 -16088.519 -16088.519 333.02608 333.02608 36177.789 36177.789 2362.0784 2362.0784 Loop time of 107.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.977 hours/ns, 9.266 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.35 | 107.35 | 107.35 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079591 | 0.079591 | 0.079591 | 0.0 | 0.07 Output | 0.0001667 | 0.0001667 | 0.0001667 | 0.0 | 0.00 Modify | 0.42086 | 0.42086 | 0.42086 | 0.0 | 0.39 Other | | 0.06027 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115962 ave 115962 max 115962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115962 Ave neighs/atom = 57.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420408826087, Press = 0.929437492063823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16002.468 -16002.468 -16088.519 -16088.519 333.02608 333.02608 36177.789 36177.789 2362.0784 2362.0784 62000 -16003.079 -16003.079 -16090.417 -16090.417 338.00667 338.00667 36252.928 36252.928 -1844.9729 -1844.9729 Loop time of 107.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.810 hours/ns, 9.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.75 | 106.75 | 106.75 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079723 | 0.079723 | 0.079723 | 0.0 | 0.07 Output | 0.00016662 | 0.00016662 | 0.00016662 | 0.0 | 0.00 Modify | 0.42288 | 0.42288 | 0.42288 | 0.0 | 0.39 Other | | 0.06108 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420041569783, Press = -0.0101517002319645 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16003.079 -16003.079 -16090.417 -16090.417 338.00667 338.00667 36252.928 36252.928 -1844.9729 -1844.9729 63000 -16006.81 -16006.81 -16093.152 -16093.152 334.15563 334.15563 36226.758 36226.758 -739.29471 -739.29471 Loop time of 107.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.982 hours/ns, 9.265 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.37 | 107.37 | 107.37 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 0.07 Output | 0.0002102 | 0.0002102 | 0.0002102 | 0.0 | 0.00 Modify | 0.42234 | 0.42234 | 0.42234 | 0.0 | 0.39 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115946 ave 115946 max 115946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115946 Ave neighs/atom = 57.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.475545214831, Press = 0.959592667695699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16006.81 -16006.81 -16093.152 -16093.152 334.15563 334.15563 36226.758 36226.758 -739.29471 -739.29471 64000 -16004.942 -16004.942 -16088.167 -16088.167 322.08813 322.08813 36206.411 36206.411 738.68995 738.68995 Loop time of 104.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.119 hours/ns, 9.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.28 | 104.28 | 104.28 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077532 | 0.077532 | 0.077532 | 0.0 | 0.07 Output | 0.00016752 | 0.00016752 | 0.00016752 | 0.0 | 0.00 Modify | 0.4076 | 0.4076 | 0.4076 | 0.0 | 0.39 Other | | 0.05975 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446014182989, Press = 0.430761109183841 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16004.942 -16004.942 -16088.167 -16088.167 322.08813 322.08813 36206.411 36206.411 738.68995 738.68995 65000 -16003.305 -16003.305 -16091.024 -16091.024 339.48493 339.48493 36222.171 36222.171 -176.27913 -176.27913 Loop time of 107.38 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.828 hours/ns, 9.313 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.82 | 106.82 | 106.82 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079423 | 0.079423 | 0.079423 | 0.0 | 0.07 Output | 0.00020185 | 0.00020185 | 0.00020185 | 0.0 | 0.00 Modify | 0.41594 | 0.41594 | 0.41594 | 0.0 | 0.39 Other | | 0.06001 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 57.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.425255460129, Press = 0.541331775921847 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16003.305 -16003.305 -16091.024 -16091.024 339.48493 339.48493 36222.171 36222.171 -176.27913 -176.27913 66000 -16005.388 -16005.388 -16092.131 -16092.131 335.70604 335.70604 36218.274 36218.274 -140.81768 -140.81768 Loop time of 105.665 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.352 hours/ns, 9.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.11 | 105.11 | 105.11 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078731 | 0.078731 | 0.078731 | 0.0 | 0.07 Output | 0.00016976 | 0.00016976 | 0.00016976 | 0.0 | 0.00 Modify | 0.41233 | 0.41233 | 0.41233 | 0.0 | 0.39 Other | | 0.05999 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115960 ave 115960 max 115960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115960 Ave neighs/atom = 57.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.421532035798, Press = 0.31893369596669 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16005.388 -16005.388 -16092.131 -16092.131 335.70604 335.70604 36218.274 36218.274 -140.81768 -140.81768 67000 -16010.126 -16010.126 -16094.181 -16094.181 325.30019 325.30019 36206.433 36206.433 172.07248 172.07248 Loop time of 107.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.951 hours/ns, 9.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.26 | 107.26 | 107.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079156 | 0.079156 | 0.079156 | 0.0 | 0.07 Output | 0.00016572 | 0.00016572 | 0.00016572 | 0.0 | 0.00 Modify | 0.42136 | 0.42136 | 0.42136 | 0.0 | 0.39 Other | | 0.06085 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115964 ave 115964 max 115964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115964 Ave neighs/atom = 57.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430578226739, Press = 1.00930812710626 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16010.126 -16010.126 -16094.181 -16094.181 325.30019 325.30019 36206.433 36206.433 172.07248 172.07248 68000 -16004.541 -16004.541 -16092.528 -16092.528 340.51882 340.51882 36216.145 36216.145 -29.036116 -29.036116 Loop time of 106.568 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.602 hours/ns, 9.384 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.01 | 106.01 | 106.01 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 0.07 Output | 0.00016503 | 0.00016503 | 0.00016503 | 0.0 | 0.00 Modify | 0.41554 | 0.41554 | 0.41554 | 0.0 | 0.39 Other | | 0.06002 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115966 ave 115966 max 115966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115966 Ave neighs/atom = 57.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.383415415406, Press = -0.595182806749374 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16004.541 -16004.541 -16092.528 -16092.528 340.51882 340.51882 36216.145 36216.145 -29.036116 -29.036116 69000 -16008.973 -16008.973 -16095.309 -16095.309 334.1274 334.1274 36222.099 36222.099 -639.20503 -639.20503 Loop time of 107.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.905 hours/ns, 9.289 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.1 | 107.1 | 107.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079311 | 0.079311 | 0.079311 | 0.0 | 0.07 Output | 0.00022848 | 0.00022848 | 0.00022848 | 0.0 | 0.00 Modify1737 | 0.41737 | 0.41737 | 0.0 | 0.39 Other | | 0.06002 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839444481282, Press = 0.0371136287817997 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16028.675 -16028.675 -16104.022 -16104.022 291.59813 291.59813 36195.717 36195.717 -328.02973 -328.02973 70000 -16024.883 -16024.883 -16103.531 -16103.531 304.37376 304.37376 36209.342 36209.342 -890.35745 -890.35745 Loop time of 106.181 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.495 hours/ns, 9.418 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.63 | 105.63 | 105.63 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078273 | 0.078273 | 0.078273 | 0.0 | 0.07 Output | 0.00019764 | 0.00019764 | 0.00019764 | 0.0 | 0.00 Modify | 0.41256 | 0.41256 | 0.41256 | 0.0 | 0.39 Other | | 0.05981 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818650147864, Press = 0.12920652064966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16024.883 -16024.883 -16103.531 -16103.531 304.37376 304.37376 36209.342 36209.342 -890.35745 -890.35745 71000 -16028.116 -16028.116 -16104.33 -16104.33 294.95796 294.95796 36221.276 36221.276 -1679.7239 -1679.7239 Loop time of 105.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.436 hours/ns, 9.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.42 | 105.42 | 105.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078948 | 0.078948 | 0.078948 | 0.0 | 0.07 Output | 0.00016722 | 0.00016722 | 0.00016722 | 0.0 | 0.00 Modify | 0.40718 | 0.40718 | 0.40718 | 0.0 | 0.38 Other | | 0.05953 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789465999782, Press = -0.112800809015765 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16028.116 -16028.116 -16104.33 -16104.33 294.95796 294.95796 36221.276 36221.276 -1679.7239 -1679.7239 72000 -16026.376 -16026.376 -16101.877 -16101.877 292.19946 292.19946 36226.088 36226.088 -1757.5295 -1757.5295 Loop time of 106.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.533 hours/ns, 9.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.77 | 105.77 | 105.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078703 | 0.078703 | 0.078703 | 0.0 | 0.07 Output | 0.00016634 | 0.00016634 | 0.00016634 | 0.0 | 0.00 Modify | 0.41451 | 0.41451 | 0.41451 | 0.0 | 0.39 Other | | 0.05954 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.753109459665, Press = -0.110820093114143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16026.376 -16026.376 -16101.877 -16101.877 292.19946 292.19946 36226.088 36226.088 -1757.5295 -1757.5295 73000 -16028.304 -16028.304 -16101.454 -16101.454 283.09823 283.09823 36208.213 36208.213 -875.87474 -875.87474 Loop time of 107.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.946 hours/ns, 9.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.24 | 107.24 | 107.24 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080616 | 0.080616 | 0.080616 | 0.0 | 0.07 Output | 0.00020574 | 0.00020574 | 0.00020574 | 0.0 | 0.00 Modify | 0.42396 | 0.42396 | 0.42396 | 0.0 | 0.39 Other | | 0.06126 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765272715273, Press = 0.401805386645164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16028.304 -16028.304 -16101.454 -16101.454 283.09823 283.09823 36208.213 36208.213 -875.87474 -875.87474 74000 -16024.564 -16024.564 -16102.753 -16102.753 302.60054 302.60054 36233.306 36233.306 -2181.0271 -2181.0271 Loop time of 106.688 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.636 hours/ns, 9.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.13 | 106.13 | 106.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078845 | 0.078845 | 0.078845 | 0.0 | 0.07 Output | 0.00016485 | 0.00016485 | 0.00016485 | 0.0 | 0.00 Modify | 0.41497 | 0.41497 | 0.41497 | 0.0 | 0.39 Other | | 0.06045 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772584628068, Press = 0.636069105252948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16024.564 -16024.564 -16102.753 -16102.753 302.60054 302.60054 36233.306 36233.306 -2181.0271 -2181.0271 75000 -16031.522 -16031.522 -16102.613 -16102.613 275.12972 275.12972 36192.524 36192.524 -182.78597 -182.78597 Loop time of 104.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.116 hours/ns, 9.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.28 | 104.28 | 104.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078373 | 0.078373 | 0.078373 | 0.0 | 0.07 Output | 0.00020254 | 0.00020254 | 0.00020254 | 0.0 | 0.00 Modify | 0.40053 | 0.40053 | 0.40053 | 0.0 | 0.38 Other | | 0.05896 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765411212022, Press = 0.554199580820613 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16031.522 -16031.522 -16102.613 -16102.613 275.12972 275.12972 36192.524 36192.524 -182.78597 -182.78597 76000 -16024.457 -16024.457 -16102.015 -16102.015 300.15795 300.15795 36220.695 36220.695 -1445.007 -1445.007 Loop time of 108.323 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.090 hours/ns, 9.232 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.76 | 107.76 | 107.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081239 | 0.081239 | 0.081239 | 0.0 | 0.07 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.42523 | 0.42523 | 0.42523 | 0.0 | 0.39 Other | | 0.06098 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743449358127, Press = 0.279977975540536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16024.457 -16024.457 -16102.015 -16102.015 300.15795 300.15795 36220.695 36220.695 -1445.007 -1445.007 77000 -16028.439 -16028.439 -16103.7 -16103.7 291.27095 291.27095 36214.344 36214.344 -1245.9137 -1245.9137 Loop time of 105.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.404 hours/ns, 9.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.3 | 105.3 | 105.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078882 | 0.078882 | 0.078882 | 0.0 | 0.07 Output | 0.00016667 | 0.00016667 | 0.00016667 | 0.0 | 0.00 Modify | 0.41062 | 0.41062 | 0.41062 | 0.0 | 0.39 Other | | 0.06011 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.737438435206, Press = 0.562771120450848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16028.439 -16028.439 -16103.7 -16103.7 291.27095 291.27095 36214.344 36214.344 -1245.9137 -1245.9137 78000 -16029.844 -16029.844 -16104.854 -16104.854 290.29313 290.29313 36213.794 36213.794 -1430.8489 -1430.8489 Loop time of 104.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.085 hours/ns, 9.551 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.16 | 104.16 | 104.16 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078414 | 0.078414 | 0.078414 | 0.0 | 0.07 Output | 0.00016834 | 0.00016834 | 0.00016834 | 0.0 | 0.00 Modify | 0.406 | 0.406 | 0.406 | 0.0 | 0.39 Other | | 0.06008 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744527739124, Press = 0.758969224762932 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16029.844 -16029.844 -16104.854 -16104.854 290.29313 290.29313 36213.794 36213.794 -1430.8489 -1430.8489 79000 -16026.872 -16026.872 -16100.108 -16100.108 283.42995 283.42995 36197.809 36197.809 -214.37384 -214.37384 Loop time of 106.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.535 hours/ns, 9.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.78 | 105.78 | 105.78 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07848 | 0.07848 | 0.07848 | 0.0 | 0.07 Output | 0.00022852 | 0.00022852 | 0.00022852 | 0.0 | 0.00 Modify | 0.41244 | 0.41244 | 0.41244 | 0.0 | 0.39 Other | | 0.06013 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.714923187889, Press = 0.632110985664388 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16026.872 -16026.872 -16100.108 -16100.108 283.42995 283.42995 36197.809 36197.809 -214.37384 -214.37384 80000 -16029.868 -16029.868 -16106.677 -16106.677 297.25703 297.25703 36237.18 36237.18 -2785.6795 -2785.6795 Loop time of 106.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.527 hours/ns, 9.407 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.75 | 105.75 | 105.75 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078587 | 0.078587 | 0.078587 | 0.0 | 0.07 Output | 0.00020962 | 0.00020962 | 0.00020962 | 0.0 | 0.00 Modify | 0.41202 | 0.41202 | 0.41202 | 0.0 | 0.39 Other | | 0.05994 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.718549183915, Press = 1.03369462288281 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16029.868 -16029.868 -16106.677 -16106.677 297.25703 297.25703 36237.18 36237.18 -2785.6795 -2785.6795 81000 -16025.348 -16025.348 -16102.746 -16102.746 299.53743 299.53743 36205.908 36205.908 -723.17481 -723.17481 Loop time of 110.313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.783 ns/day, 30.642 hours/ns, 9.065 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.74 | 109.74 | 109.74 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081236 | 0.081236 | 0.081236 | 0.0 | 0.07 Output | 0.00019985 | 0.00019985 | 0.00019985 | 0.0 | 0.00 Modify | 0.43223 | 0.43223 | 0.43223 | 0.0 | 0.39 Other | | 0.06125 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.702887470479, Press = 0.786572465123943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16025.348 -16025.348 -16102.746 -16102.746 299.53743 299.53743 36205.908 36205.908 -723.17481 -723.17481 82000 -16029.895 -16029.895 -16103.665 -16103.665 285.49776 285.49776 36204.468 36204.468 -841.54423 -841.54423 Loop time of 107.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.996 hours/ns, 9.261 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.42 | 107.42 | 107.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079324 | 0.079324 | 0.079324 | 0.0 | 0.07 Output | 0.00016565 | 0.00016565 | 0.00016565 | 0.0 | 0.00 Modify | 0.41938 | 0.41938 | 0.41938 | 0.0 | 0.39 Other | | 0.06075 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.694963679493, Press = 0.857474967442451 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16029.895 -16029.895 -16103.665 -16103.665 285.49776 285.49776 36204.468 36204.468 -841.54423 -841.54423 83000 -16025.285 -16025.285 -16102.298 -16102.298 298.04933 298.04933 36208.879 36208.879 -854.92185 -854.92185 Loop time of 107.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.000 hours/ns, 9.259 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.43 | 107.43 | 107.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079538 | 0.079538 | 0.079538 | 0.0 | 0.07 Output | 0.00020272 | 0.00020272 | 0.00020272 | 0.0 | 0.00 Modify | 0.42398 | 0.42398 | 0.42398 | 0.0 | 0.39 Other | | 0.06076 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.676777128895, Press = 0.713439301744321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16025.285 -16025.285 -16102.298 -16102.298 298.04933 298.04933 36208.879 36208.879 -854.92185 -854.92185 84000 -16029.026 -16029.026 -16101.782 -16101.782 281.57583 281.57583 36212.351 36212.351 -1159.1591 -1159.1591 Loop time of 107.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.856 hours/ns, 9.304 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.93 | 106.93 | 106.93 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078882 | 0.078882 | 0.078882 | 0.0 | 0.07 Output | 0.00016772 | 0.00016772 | 0.00016772 | 0.0 | 0.00 Modify | 0.41657 | 0.41657 | 0.41657 | 0.0 | 0.39 Other | | 0.06025 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.667349920796, Press = 0.699136827885817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16029.026 -16029.026 -16101.782 -16101.782 281.57583 281.57583 36212.351 36212.351 -1159.1591 -1159.1591 85000 -16025.532 -16025.532 -16102.402 -16102.402 297.49585 297.49585 36205.574 36205.574 -635.36064 -635.36064 Loop time of 107.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.946 hours/ns, 9.276 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.25 | 107.25 | 107.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079412 | 0.079412 | 0.079412 | 0.0 | 0.07 Output | 0.00020887 | 0.00020887 | 0.00020887 | 0.0 | 0.00 Modify | 0.41814 | 0.41814 | 0.41814 | 0.0 | 0.39 Other | | 0.06063 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703307411705, Press = 0.692831872039521 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16025.532 -16025.532 -16102.402 -16102.402 297.49585 297.49585 36205.574 36205.574 -635.36064 -635.36064 86000 -16027.567 -16027.567 -16101.579 -16101.579 286.43546 286.43546 36198.991 36198.991 -336.75923 -336.75923 Loop time of 108.466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.130 hours/ns, 9.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.9 | 107.9 | 107.9 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080066 | 0.080066 | 0.080066 | 0.0 | 0.07 Output | 0.00016523 | 0.00016523 | 0.00016523 | 0.0 | 0.00 Modify | 0.4278 | 0.4278 | 0.4278 | 0.0 | 0.39 Other | | 0.06044 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.703879413027, Press = 0.856972434307385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16027.567 -16027.567 -16101.579 -16101.579 286.43546 286.43546 36198.991 36198.991 -336.75923 -336.75923 87000 -16027.801 -16027.801 -16104.874 -16104.874 298.27958 298.27958 36219.771 36219.771 -1679.9357 -1679.9357 Loop time of 108.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.099 hours/ns, 9.229 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.79 | 107.79 | 107.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080327 | 0.080327 | 0.080327 | 0.0 | 0.07 Output | 0.00016697 | 0.00016697 | 0.00016697 | 0.0 | 0.00 Modify | 0.42555 | 0.42555 | 0.42555 | 0.0 | 0.39 Other | | 0.05992 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.679972622589, Press = 1.15810608968126 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16027.801 -16027.801 -16104.874 -16104.874 298.27958 298.27958 36219.771 36219.771 -1679.9357 -1679.9357 88000 -16026.411 -16026.411 -16101.976 -16101.976 292.44676 292.44676 36189.32 36189.32 143.02247 143.02247 Loop time of 106.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.677 hours/ns, 9.360 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.28 | 106.28 | 106.28 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079703 | 0.079703 | 0.079703 | 0.0 | 0.07 Output | 0.00016687 | 0.00016687 | 0.00016687 | 0.0 | 0.00 Modify | 0.41528 | 0.41528 | 0.41528 | 0.0 | 0.39 Other | | 0.05983 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.692611852068, Press = 0.720867459471322 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16026.411 -16026.411 -16101.976 -16101.976 292.44676 292.44676 36189.32 36189.32 143.02247 143.02247 89000 -16024.727 -16024.727 -16103.546 -16103.546 305.03644 305.03644 36187.865 36187.865 233.01726 233.01726 Loop time of 106.448 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.569 hours/ns, 9.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.9 | 105.9 | 105.9 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07912 | 0.07912 | 0.07912 | 0.0 | 0.07 Output | 0.00016539 | 0.00016539 | 0.00016539 | 0.0 | 0.00 Modify | 0.41316 | 0.41316 | 0.41316 | 0.0 | 0.39 Other | | 0.05971 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.695059838425, Press = 0.526213042120304 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16024.727 -16024.727 -16103.546 -16103.546 305.03644 305.03644 36187.865 36187.865 233.01726 233.01726 90000 -16024.629 -16024.629 -16101.277 -16101.277 296.637 296.637 36227.307 36227.307 -1734.1355 -1734.1355 Loop time of 106.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.684 hours/ns, 9.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.31 | 106.31 | 106.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079501 | 0.079501 | 0.079501 | 0.0 | 0.07 Output | 0.00046299 | 0.00046299 | 0.00046299 | 0.0 | 0.00 Modify | 0.41715 | 0.41715 | 0.41715 | 0.0 | 0.39 Other | | 0.0599 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.715284871472, Press = 0.35755388702685 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16024.629 -16024.629 -16101.277 -16101.277 296.637 296.637 36227.307 36227.307 -1734.1355 -1734.1355 91000 -16025.907 -16025.907 -16101.929 -16101.929 294.21419 294.21419 36216.469 36216.469 -1286.9879 -1286.9879 Loop time of 106.586 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.607 hours/ns, 9.382 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.04 | 106.04 | 106.04 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077816 | 0.077816 | 0.077816 | 0.0 | 0.07 Output | 0.00020035 | 0.00020035 | 0.00020035 | 0.0 | 0.00 Modify | 0.41044 | 0.41044 | 0.41044 | 0.0 | 0.39 Other | | 0.05892 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72642770412, Press = 0.371649916027687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16025.907 -16025.907 -16101.929 -16101.929 294.21419 294.21419 36216.469 36216.469 -1286.9879 -1286.9879 92000 -16028.129 -16028.129 -16101.832 -16101.832 285.23891 285.23891 36233.301 36233.301 -2249.1694 -2249.1694 Loop time of 106.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.464 hours/ns, 9.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.52 | 105.52 | 105.52 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07909 | 0.07909 | 0.07909 | 0.0 | 0.07 Output | 0.00024711 | 0.00024711 | 0.00024711 | 0.0 | 0.00 Modify | 0.41053 | 0.41053 | 0.41053 | 0.0 | 0.39 Other | | 0.0594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.735926021558, Press = 0.108864491876787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -16028.129 -16028.129 -16101.832 -16101.832 285.23891 285.23891 36233.301 36233.301 -2249.1694 -2249.1694 93000 -16025.521 -16025.521 -16102.165 -16102.165 296.61809 296.61809 36219.001 36219.001 -1372.6105 -1372.6105 Loop time of 106.95 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.708 hours/ns, 9.350 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.39 | 106.39 | 106.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079592 | 0.079592 | 0.079592 | 0.0 | 0.07 Output | 0.00016456 | 0.00016456 | 0.00016456 | 0.0 | 0.00 Modify | 0.41739 | 0.41739 | 0.41739 | 0.0 | 0.39 Other | | 0.05963 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760117242878, Press = -0.100901398206432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -16025.521 -16025.521 -16102.165 -16102.165 296.61809 296.61809 36219.001 36219.001 -1372.6105 -1372.6105 94000 -16026.787 -16026.787 -16101.979 -16101.979 291.00117 291.00117 36211.868 36211.868 -1053.884 -1053.884 Loop time of 106.128 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.480 hours/ns, 9.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.58 | 105.58 | 105.58 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078447 | 0.078447 | 0.078447 | 0.0 | 0.07 Output | 0.00020165 | 0.00020165 | 0.00020165 | 0.0 | 0.00 Modify | 0.41103 | 0.41103 | 0.41103 | 0.0 | 0.39 Other | | 0.05898 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.745458494288, Press = 0.244758578464107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -16026.787 -16026.787 -16101.979 -16101.979 291.00117 291.00117 36211.868 36211.868 -1053.884 -1053.884 95000 -16027.767 -16027.767 -16104.041 -16104.041 295.18885 295.18885 36239.605 36239.605 -2630.9071 -2630.9071 Loop time of 106.159 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.489 hours/ns, 9.420 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.61 | 105.61 | 105.61 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078414 | 0.078414 | 0.078414 | 0.0 | 0.07 Output | 0.00016691 | 0.00016691 | 0.00016691 | 0.0 | 0.00 Modify | 0.41275 | 0.41275 | 0.41275 | 0.0 | 0.39 Other | | 0.05988 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767491817728, Press = 0.0416660680861684 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -16027.767 -16027.767 -16104.041 -16104.041 295.18885 295.18885 36239.605 36239.605 -2630.9071 -2630.9071 96000 -16026.2 -16026.2 -16101.634 -16101.634 291.93709 291.93709 36222.506 36222.506 -1484.1551 -1484.1551 Loop time of 103.981 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.884 hours/ns, 9.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.44 | 103.44 | 103.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077273 | 0.077273 | 0.077273 | 0.0 | 0.07 Output | 0.00019866 | 0.00019866 | 0.00019866 | 0.0 | 0.00 Modify | 0.40124 | 0.40124 | 0.40124 | 0.0 | 0.39 Other | | 0.05863 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.765033612107, Press = -0.0632751838738813 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -16026.2 -16026.2 -16101.634 -16101.634 291.93709 291.93709 36222.506 36222.506 -1484.1551 -1484.1551 97000 -16029.563 -16029.563 -16106.78 -16106.78 298.83693 298.83693 36220.552 36220.552 -1806.1089 -1806.1089 Loop time of 107.744 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.929 hours/ns, 9.281 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.18 | 107.18 | 107.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079892 | 0.079892 | 0.079892 | 0.0 | 0.07 Output | 0.0002469 | 0.0002469 | 0.0002469 | 0.0 | 0.00 Modify | 0.42118 | 0.42118 | 0.42118 | 0.0 | 0.39 Other | | 0.0598 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744742550639, Press = 0.0129049229920795 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -16029.563 -16029.563 -16106.78 -16106.78 298.83693 298.83693 36220.552 36220.552 -1806.1089 -1806.1089 98000 -16022.15 -16022.15 -16100.684 -16100.684 303.93685 303.93685 36208.126 36208.126 -627.56078 -627.56078 Loop time of 108.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 30.001 hours/ns, 9.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.44 | 107.44 | 107.44 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07934 | 0.07934 | 0.07934 | 0.0 | 0.07 Output | 0.00016572 | 0.00016572 | 0.00016572 | 0.0 | 0.00 Modify | 0.42037 | 0.42037 | 0.42037 | 0.0 | 0.39 Other | | 0.06001 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.774724278707, Press = 0.0428075633613093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -16022.15 -16022.15 -16100.684 -16100.684 303.93685 303.93685 36208.126 36208.126 -627.56078 -627.56078 99000 -16025.888 -16025.888 -16103.64 -16103.64 300.90678 300.90678 36199.583 36199.583 -449.84441 -449.84441 Loop time of 108.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.136 hours/ns, 9.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.92 | 107.92 | 107.92 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080616 | 0.080616 | 0.080616 | 0.0 | 0.07 Output | 0.00016386 | 0.00016386 | 0.00016386 | 0.0 | 0.00 Modify | 0.42462 | 0.42462 | 0.42462 | 0.0 | 0.39 Other | | 0.06052 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790217478082, Press = 0.189336682129534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -16025.888 -16025.888 -16103.64 -16103.64 300.90678 300.90678 36199.583 36199.583 -449.84441 -449.84441 100000 -16026.133 -16026.133 -16102.424 -16102.424 295.25081 295.25081 36159.521 36159.521 1760.0894 1760.0894 Loop time of 106.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.647 hours/ns, 9.370 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.18 | 106.18 | 106.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079355 | 0.079355 | 0.079355 | 0.0 | 0.07 Output | 0.00020631 | 0.00020631 | 0.00020631 | 0.0 | 0.00 Modify | 0.41451 | 0.41451 | 0.41451 | 0.0 | 0.39 Other | | 0.05913 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.797311116636, Press = 0.246106400951164 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -16026.133 -16026.133 -16102.424 -16102.424 295.25081 295.25081 36159.521 36159.521 1760.0894 1760.0894 101000 -16027.975 -16027.975 -16105.196 -16105.196 298.85463 298.85463 36176.978 36176.978 536.97246 536.97246 Loop time of 108.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.53 | 107.53 | 107.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079394 | 0.079394 | 0.079394 | 0.0 | 0.07 Output | 0.00019517 | 0.00019517 | 0.00019517 | 0.0 | 0.00 Modify | 0.41952 | 0.41952 | 0.41952 | 0.0 | 0.39 Other | | 0.05982 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778739500282, Press = 0.111372607850006 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -16027.975 -16027.975 -16105.196 -16105.196 298.85463 298.85463 36176.978 36176.978 536.97246 536.97246 102000 -16024.08 -16024.08 -16102.208 -16102.208 302.36295 302.36295 36151.087 36151.087 2245.5458 2245.5458 Loop time of 108.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.072 hours/ns, 9.237 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.7 | 107.7 | 107.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079923 | 0.079923 | 0.079923 | 0.0 | 0.07 Output | 0.00016696 | 0.00016696 | 0.00016696 | 0.0 | 0.00 Modify | 0.42194 | 0.42194 | 0.42194 | 0.0 | 0.39 Other | | 0.06091 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811947810333, Press = -0.178078558840077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -16024.08 -16024.08 -16102.208 -16102.208 302.36295 302.36295 36151.087 36151.087 2245.5458 2245.5458 103000 -16026.592 -16026.592 -16103.013 -16103.013 295.75589 295.75589 36162.48 36162.48 1511.4782 1511.4782 Loop time of 107.712 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.920 hours/ns, 9.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.15 | 107.15 | 107.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079226 | 0.079226 | 0.079226 | 0.0 | 0.07 Output | 0.00025973 | 0.00025973 | 0.00025973 | 0.0 | 0.00 Modify | 0.41847 | 0.41847 | 0.41847 | 0.0 | 0.39 Other | | 0.06033 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803723140896, Press = 0.182132692227334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -16026.592 -16026.592 -16103.013 -16103.013 295.75589 295.75589 36162.48 36162.48 1511.4782 1511.4782 104000 -16028.929 -16028.929 -16103.056 -16103.056 286.87691 286.87691 36161.723 36161.723 1507.5804 1507.5804 Loop time of 101.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.184 hours/ns, 9.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.94 | 100.94 | 100.94 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075533 | 0.075533 | 0.075533 | 0.0 | 0.07 Output | 0.00016576 | 0.00016576 | 0.00016576 | 0.0 | 0.00 Modify | 0.38628 | 0.38628 | 0.38628 | 0.0 | 0.38 Other | | 0.05719 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.801685147824, Press = 0.397211280604023 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -16028.929 -16028.929 -16103.056 -16103.056 286.87691 286.87691 36161.723 36161.723 1507.5804 1507.5804 105000 -16023.663 -16023.663 -16100.785 -16100.785 298.46636 298.46636 36184.983 36184.983 509.15203 509.15203 Loop time of 106.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.461 hours/ns, 9.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.51 | 105.51 | 105.51 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078345 | 0.078345 | 0.078345 | 0.0 | 0.07 Output | 0.00016652 | 0.00016652 | 0.00016652 | 0.0 | 0.00 Modify | 0.41122 | 0.41122 | 0.41122 | 0.0 | 0.39 Other | | 0.05959 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808996138128, Press = 0.310640415787444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -16023.663 -16023.663 -16100.785 -16100.785 298.46636 298.46636 36184.983 36184.983 509.15203 509.15203 106000 -16028.067 -16028.067 -16103.266 -16103.266 291.02827 291.02827 36131.878 36131.878 3090.3062 3090.3062 Loop time of 103.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.832 ns/day, 28.841 hours/ns, 9.631 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.29 | 103.29 | 103.29 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077159 | 0.077159 | 0.077159 | 0.0 | 0.07 Output | 0.00016587 | 0.00016587 | 0.00016587 | 0.0 | 0.00 Modify | 0.39751 | 0.39751 | 0.39751 | 0.0 | 0.38 Other | | 0.05861 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81677796535, Press = 0.467470534947377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -16028.067 -16028.067 -16103.266 -16103.266 291.02827 291.02827 36131.878 36131.878 3090.3062 3090.3062 107000 -16025.136 -16025.136 -16102.683 -16102.683 300.11512 300.11512 36119.99 36119.99 3776.4291 3776.4291 Loop time of 105.198 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.222 hours/ns, 9.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.65 | 104.65 | 104.65 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077851 | 0.077851 | 0.077851 | 0.0 | 0.07 Output | 0.00026942 | 0.00026942 | 0.00026942 | 0.0 | 0.00 Modify | 0.40692 | 0.40692 | 0.40692 | 0.0 | 0.39 Other | | 0.05901 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824459152911, Press = 0.606710284194773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -16025.136 -16025.136 -16102.683 -16102.683 300.11512 300.11512 36119.99 36119.99 3776.4291 3776.4291 108000 -16025.373 -16025.373 -16102.228 -16102.228 297.43629 297.43629 36145.774 36145.774 2537.002 2537.002 Loop time of 108.238 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.066 hours/ns, 9.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.67 | 107.67 | 107.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08043 | 0.08043 | 0.08043 | 0.0 | 0.07 Output | 0.00016491 | 0.00016491 | 0.00016491 | 0.0 | 0.00 Modify | 0.42692 | 0.42692 | 0.42692 | 0.0 | 0.39 Other | | 0.06021 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820768885113, Press = 0.385871316122247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -16025.373 -16025.373 -16102.228 -16102.228 297.43629 297.43629 36145.774 36145.774 2537.002 2537.002 109000 -16029.034 -16029.034 -16103.188 -16103.188 286.9832 286.9832 36158.194 36158.194 1652.8591 1652.8591 Loop time of 104.144 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.929 hours/ns, 9.602 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.6 | 103.6 | 103.6 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077252 | 0.077252 | 0.077252 | 0.0 | 0.07 Output | 0.00016615 | 0.00016615 | 0.00016615 | 0.0 | 0.00 Modify | 0.40428 | 0.40428 | 0.40428 | 0.0 | 0.39 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.829551741382, Press = 0.404942806650761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -16029.034 -16029.034 -16103.188 -16103.188 286.9832 286.9832 36158.194 36158.194 1652.8591 1652.8591 110000 -16026.744 -16026.744 -16102.286 -16102.286 292.35465 292.35465 36189.406 36189.406 78.202507 78.202507 Loop time of 108.637 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.177 hours/ns, 9.205 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.07 | 108.07 | 108.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080541 | 0.080541 | 0.080541 | 0.0 | 0.07 Output | 0.00020598 | 0.00020598 | 0.00020598 | 0.0 | 0.00 Modify | 0.42625 | 0.42625 | 0.42625 | 0.0 | 0.39 Other | | 0.05985 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833929369487, Press = 0.545888584593618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -16026.744 -16026.744 -16102.286 -16102.286 292.35465 292.35465 36189.406 36189.406 78.202507 78.202507 111000 -16031.102 -16031.102 -16103.243 -16103.243 279.19318 279.19318 36183.975 36183.975 306.4508 306.4508 Loop time of 110.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.557 hours/ns, 9.091 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.43 | 109.43 | 109.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081203 | 0.081203 | 0.081203 | 0.0 | 0.07 Output | 0.0001631 | 0.0001631 | 0.0001631 | 0.0 | 0.00 Modify | 0.43508 | 0.43508 | 0.43508 | 0.0 | 0.40 Other | | 0.06088 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821378829067, Press = 0.693561810777247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -16031.102 -16031.102 -16103.243 -16103.243 279.19318 279.19318 36183.975 36183.975 306.4508 306.4508 112000 -16027.771 -16027.771 -16102.711 -16102.711 290.02507 290.02507 36225.535 36225.535 -1892.6355 -1892.6355 Loop time of 109.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.357 hours/ns, 9.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.71 | 108.71 | 108.71 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080703 | 0.080703 | 0.080703 | 0.0 | 0.07 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.43042 | 0.43042 | 0.43042 | 0.0 | 0.39 Other | | 0.06022 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.790323102494, Press = 1.02255083514972 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -16027.771 -16027.771 -16102.711 -16102.711 290.02507 290.02507 36225.535 36225.535 -1892.6355 -1892.6355 113000 -16028.225 -16028.225 -16103.761 -16103.761 292.33282 292.33282 36188.046 36188.046 98.606332 98.606332 Loop time of 104.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.993 hours/ns, 9.581 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.83 | 103.83 | 103.83 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078438 | 0.078438 | 0.078438 | 0.0 | 0.08 Output | 0.00016598 | 0.00016598 | 0.00016598 | 0.0 | 0.00 Modify | 0.40314 | 0.40314 | 0.40314 | 0.0 | 0.39 Other | | 0.05858 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.793135242708, Press = 0.47240911307727 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -16028.225 -16028.225 -16103.761 -16103.761 292.33282 292.33282 36188.046 36188.046 98.606332 98.606332 114000 -16021.03 -16021.03 -16101.559 -16101.559 311.65415 311.65415 36198.786 36198.786 -249.40831 -249.40831 Loop time of 109.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.346 hours/ns, 9.154 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.67 | 108.67 | 108.67 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080787 | 0.080787 | 0.080787 | 0.0 | 0.07 Output | 0.00016573 | 0.00016573 | 0.00016573 | 0.0 | 0.00 Modify | 0.42783 | 0.42783 | 0.42783 | 0.0 | 0.39 Other | | 0.0668 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.811559337184, Press = 0.577004490987413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -16021.03 -16021.03 -16101.559 -16101.559 311.65415 311.65415 36198.786 36198.786 -249.40831 -249.40831 115000 -16029.075 -16029.075 -16102.505 -16102.505 284.18207 284.18207 36171.467 36171.467 962.27773 962.27773 Loop time of 108.224 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.062 hours/ns, 9.240 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080702 | 0.080702 | 0.080702 | 0.0 | 0.07 Output | 0.0002081 | 0.0002081 | 0.0002081 | 0.0 | 0.00 Modify | 0.42208 | 0.42208 | 0.42208 | 0.0 | 0.39 Other | | 0.06021 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.830807204269, Press = 0.494923416770716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -16029.075 -16029.075 -16102.505 -16102.505 284.18207 284.18207 36171.467 36171.467 962.27773 962.27773 116000 -16026.793 -16026.793 -16101.88 -16101.88 290.59133 290.59133 36177.727 36177.727 731.88119 731.88119 Loop time of 107.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.902 hours/ns, 9.290 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.09 | 107.09 | 107.09 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079416 | 0.079416 | 0.079416 | 0.0 | 0.07 Output | 0.0001649 | 0.0001649 | 0.0001649 | 0.0 | 0.00 Modify | 0.41938 | 0.41938 | 0.41938 | 0.0 | 0.39 Other | | 0.06023 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833888626346, Press = 0.403739761871407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -16026.793 -16026.793 -16101.88 -16101.88 290.59133 290.59133 36177.727 36177.727 731.88119 731.88119 117000 -16026.983 -16026.983 -16104.626 -16104.626 300.4896 300.4896 36156.177 36156.177 1685.2328 1685.2328 Loop time of 106.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.473 hours/ns, 9.425 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.55 | 105.55 | 105.55 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079133 | 0.079133 | 0.079133 | 0.0 | 0.07 Output | 0.00016337 | 0.00016337 | 0.00016337 | 0.0 | 0.00 Modify | 0.41045 | 0.41045 | 0.41045 | 0.0 | 0.39 Other | | 0.05969 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.832756432778, Press = 0.275936598942894 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -16026.983 -16026.983 -16104.626 -16104.626 300.4896 300.4896 36156.177 36156.177 1685.2328 1685.2328 118000 -16027.373 -16027.373 -16102.665 -16102.665 291.38622 291.38622 36126.681 36126.681 3364.1238 3364.1238 Loop time of 108.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.113 hours/ns, 9.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.85 | 107.85 | 107.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079573 | 0.079573 | 0.079573 | 0.0 | 0.07 Output | 0.00020069 | 0.00020069 | 0.00020069 | 0.0 | 0.00 Modify | 0.42209 | 0.42209 | 0.42209 | 0.0 | 0.39 Other | | 0.06036 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852395011595, Press = 0.547014233941494 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -16027.373 -16027.373 -16102.665 -16102.665 291.38622 291.38622 36126.681 36126.681 3364.1238 3364.1238 119000 -16023.723 -16023.723 -16100.141 -16100.141 295.74577 295.74577 36166.339 36166.339 1498.8485 1498.8485 Loop time of 107.606 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.891 hours/ns, 9.293 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.04 | 107.04 | 107.04 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079709 | 0.079709 | 0.079709 | 0.0 | 0.07 Output | 0.00016511 | 0.00016511 | 0.00016511 | 0.0 | 0.00 Modify | 0.4209 | 0.4209 | 0.4209 | 0.0 | 0.39 Other | | 0.06053 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851177132539, Press = 0.424838694421307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -16023.723 -16023.723 -16100.141 -16100.141 295.74577 295.74577 36166.339 36166.339 1498.8485 1498.8485 120000 -16029.486 -16029.486 -16103.646 -16103.646 287.00482 287.00482 36190.448 36190.448 -181.49233 -181.49233 Loop time of 105.764 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.379 hours/ns, 9.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.21 | 105.21 | 105.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078765 | 0.078765 | 0.078765 | 0.0 | 0.07 Output | 0.00016664 | 0.00016664 | 0.00016664 | 0.0 | 0.00 Modify | 0.4132 | 0.4132 | 0.4132 | 0.0 | 0.39 Other | | 0.0597 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855954432959, Press = 0.43131742400893 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -16029.486 -16029.486 -16103.646 -16103.646 287.00482 287.00482 36190.448 36190.448 -181.49233 -181.49233 121000 -16025.464 -16025.464 -16101.051 -16101.051 292.53003 292.53003 36166.538 36166.538 1499.8581 1499.8581 Loop time of 107.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.735 hours/ns, 9.342 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.49 | 106.49 | 106.49 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078992 | 0.078992 | 0.078992 | 0.0 | 0.07 Output | 0.00016743 | 0.00016743 | 0.00016743 | 0.0 | 0.00 Modify | 0.41549 | 0.41549 | 0.41549 | 0.0 | 0.39 Other | | 0.05953 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85564572533, Press = 0.587218563441225 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -16025.464 -16025.464 -16101.051 -16101.051 292.53003 292.53003 36166.538 36166.538 1499.8581 1499.8581 122000 -16027.339 -16027.339 -16104.033 -16104.033 296.81333 296.81333 36160.881 36160.881 1521.6939 1521.6939 Loop time of 108.322 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.089 hours/ns, 9.232 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.76 | 107.76 | 107.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079705 | 0.079705 | 0.079705 | 0.0 | 0.07 Output | 0.00016534 | 0.00016534 | 0.00016534 | 0.0 | 0.00 Modify | 0.42546 | 0.42546 | 0.42546 | 0.0 | 0.39 Other | | 0.0603 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863906841903, Press = 0.519545892372773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -16027.339 -16027.339 -16104.033 -16104.033 296.81333 296.81333 36160.881 36160.881 1521.6939 1521.6939 123000 -16028.482 -16028.482 -16103.806 -16103.806 291.51098 291.51098 36142.752 36142.752 2408.4077 2408.4077 Loop time of 104.608 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.058 hours/ns, 9.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.07 | 104.07 | 104.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077858 | 0.077858 | 0.077858 | 0.0 | 0.07 Output | 0.00022879 | 0.00022879 | 0.00022879 | 0.0 | 0.00 Modify | 0.40288 | 0.40288 | 0.40288 | 0.0 | 0.39 Other | | 0.05877 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.877971385836, Press = 0.567342762846434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -16028.482 -16028.482 -16103.806 -16103.806 291.51098 291.51098 36142.752 36142.752 2408.4077 2408.4077 124000 -16027.298 -16027.298 -16101.165 -16101.165 285.8727 285.8727 36165.738 36165.738 1395.5466 1395.5466 Loop time of 108.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.794 ns/day, 30.212 hours/ns, 9.194 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.19 | 108.19 | 108.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08066 | 0.08066 | 0.08066 | 0.0 | 0.07 Output | 0.00020867 | 0.00020867 | 0.00020867 | 0.0 | 0.00 Modify | 0.42738 | 0.42738 | 0.42738 | 0.0 | 0.39 Other | | 0.06046 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856537437784, Press = 0.620933742367421 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -16027.298 -16027.298 -16101.165 -16101.165 285.8727 285.8727 36165.738 36165.738 1395.5466 1395.5466 125000 -16027.953 -16027.953 -16101.994 -16101.994 286.5479 286.5479 36168.302 36168.302 1233.3719 1233.3719 Loop time of 108.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.026 hours/ns, 9.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.53 | 107.53 | 107.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080677 | 0.080677 | 0.080677 | 0.0 | 0.07 Output | 0.0002111 | 0.0002111 | 0.0002111 | 0.0 | 0.00 Modify | 0.42541 | 0.42541 | 0.42541 | 0.0 | 0.39 Other | | 0.06035 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848708983899, Press = 0.542084066088833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -16027.953 -16027.953 -16101.994 -16101.994 286.5479 286.5479 36168.302 36168.302 1233.3719 1233.3719 126000 -16026.879 -16026.879 -16104.264 -16104.264 299.48823 299.48823 36191.023 36191.023 -28.443293 -28.443293 Loop time of 107.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.867 hours/ns, 9.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.96 | 106.96 | 106.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079721 | 0.079721 | 0.079721 | 0.0 | 0.07 Output | 0.00021956 | 0.00021956 | 0.00021956 | 0.0 | 0.00 Modify | 0.4187 | 0.4187 | 0.4187 | 0.0 | 0.39 Other | | 0.06023 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828813039022, Press = 0.392804083517908 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -16026.879 -16026.879 -16104.264 -16104.264 299.48823 299.48823 36191.023 36191.023 -28.443293 -28.443293 127000 -16029.638 -16029.638 -16103.249 -16103.249 284.8805 284.8805 36180.598 36180.598 417.83591 417.83591 Loop time of 107.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.994 hours/ns, 9.261 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.42 | 107.42 | 107.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079715 | 0.079715 | 0.079715 | 0.0 | 0.07 Output | 0.00024602 | 0.00024602 | 0.00024602 | 0.0 | 0.00 Modify | 0.41989 | 0.41989 | 0.41989 | 0.0 | 0.39 Other | | 0.05959 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82807158754, Press = 0.397696971089988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -16029.638 -16029.638 -16103.249 -16103.249 284.8805 284.8805 36180.598 36180.598 417.83591 417.83591 128000 -16026.874 -16026.874 -16102.399 -16102.399 292.29289 292.29289 36193.7 36193.7 -39.608739 -39.608739 Loop time of 108.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.201 hours/ns, 9.198 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.16 | 108.16 | 108.16 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080058 | 0.080058 | 0.080058 | 0.0 | 0.07 Output | 0.00055857 | 0.00055857 | 0.00055857 | 0.0 | 0.00 Modify | 0.41887 | 0.41887 | 0.41887 | 0.0 | 0.39 Other | | 0.05993 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115970 ave 115970 max 115970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115970 Ave neighs/atom = 57.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.814044796396, Press = 0.287135394574506 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -16026.874 -16026.874 -16102.399 -16102.399 292.29289 292.29289 36193.7 36193.7 -39.608739 -39.608739 129000 -16027.671 -16027.671 -16102.678 -16102.678 290.2828 290.2828 36200.698 36200.698 -574.03423 -574.03423 Loop time of 107.646 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.902 hours/ns, 9.290 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.09 | 107.09 | 107.09 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079358 | 0.079358 | 0.079358 | 0.0 | 0.07 Output | 0.00017227 | 0.00017227 | 0.00017227 | 0.0 | 0.00 Modify | 0.41971 | 0.41971 | 0.41971 | 0.0 | 0.39 Other | | 0.06002 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.807106434388, Press = 0.0343043456139381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -16027.671 -16027.671 -16102.678 -16102.678 290.2828 290.2828 36200.698 36200.698 -574.03423 -574.03423 130000 -16027.455 -16027.455 -16102.467 -16102.467 290.30471 290.30471 36167.663 36167.663 1223.2707 1223.2707 Loop time of 108.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.050 hours/ns, 9.244 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.61 | 107.61 | 107.61 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079924 | 0.079924 | 0.079924 | 0.0 | 0.07 Output | 0.00016653 | 0.00016653 | 0.00016653 | 0.0 | 0.00 Modify | 0.42365 | 0.42365 | 0.42365 | 0.0 | 0.39 Other | | 0.06043 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.78727156193, Press = 0.0635538997254052 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -16027.455 -16027.455 -16102.467 -16102.467 290.30471 290.30471 36167.663 36167.663 1223.2707 1223.2707 131000 -16026.213 -16026.213 -16102.147 -16102.147 293.87061 293.87061 36149.8 36149.8 2267.2152 2267.2152 Loop time of 106.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.595 hours/ns, 9.386 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.99 | 105.99 | 105.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079573 | 0.079573 | 0.079573 | 0.0 | 0.07 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.40986 | 0.40986 | 0.40986 | 0.0 | 0.38 Other | | 0.05906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778569816007, Press = 0.168567580171408 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -16026.213 -16026.213 -16102.147 -16102.147 293.87061 293.87061 36149.8 36149.8 2267.2152 2267.2152 132000 -16028.316 -16028.316 -16104.259 -16104.259 293.90935 293.90935 36168.134 36168.134 1125.3259 1125.3259 Loop time of 105.489 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.303 hours/ns, 9.480 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.95 | 104.95 | 104.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077753 | 0.077753 | 0.077753 | 0.0 | 0.07 Output | 0.00016651 | 0.00016651 | 0.00016651 | 0.0 | 0.00 Modify | 0.40711 | 0.40711 | 0.40711 | 0.0 | 0.39 Other | | 0.05913 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764772729041, Press = 0.195704732207773 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -16028.316 -16028.316 -16104.259 -16104.259 293.90935 293.90935 36168.134 36168.134 1125.3259 1125.3259 133000 -16027.613 -16027.613 -16102.679 -16102.679 290.51373 290.51373 36187.812 36187.812 130.66047 130.66047 Loop time of 104.387 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.996 hours/ns, 9.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.85 | 103.85 | 103.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077703 | 0.077703 | 0.077703 | 0.0 | 0.07 Output | 0.00016598 | 0.00016598 | 0.00016598 | 0.0 | 0.00 Modify | 0.4024 | 0.4024 | 0.4024 | 0.0 | 0.39 Other | | 0.0587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763780769072, Press = 0.487320539160829 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -16027.613 -16027.613 -16102.679 -16102.679 290.51373 290.51373 36187.812 36187.812 130.66047 130.66047 134000 -16026.332 -16026.332 -16102.385 -16102.385 294.33295 294.33295 36224.135 36224.135 -1771.5966 -1771.5966 Loop time of 103.025 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.618 hours/ns, 9.706 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.5 | 102.5 | 102.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076609 | 0.076609 | 0.076609 | 0.0 | 0.07 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.39552 | 0.39552 | 0.39552 | 0.0 | 0.38 Other | | 0.05798 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.759993858743, Press = 0.149817923878759 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -16026.332 -16026.332 -16102.385 -16102.385 294.33295 294.33295 36224.135 36224.135 -1771.5966 -1771.5966 135000 -16027.093 -16027.093 -16102.737 -16102.737 292.75304 292.75304 36226.129 36226.129 -1842.8392 -1842.8392 Loop time of 105.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.320 hours/ns, 9.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105 | 105 | 105 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078638 | 0.078638 | 0.078638 | 0.0 | 0.07 Output | 0.00016628 | 0.00016628 | 0.00016628 | 0.0 | 0.00 Modify | 0.4142 | 0.4142 | 0.4142 | 0.0 | 0.39 Other | | 0.05946 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764117566329, Press = 0.107117037256018 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -16027.093 -16027.093 -16102.737 -16102.737 292.75304 292.75304 36226.129 36226.129 -1842.8392 -1842.8392 136000 -16028.498 -16028.498 -16103.996 -16103.996 292.18264 292.18264 36229.148 36229.148 -2144.4197 -2144.4197 Loop time of 103.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.626 hours/ns, 9.704 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.52 | 102.52 | 102.52 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077288 | 0.077288 | 0.077288 | 0.0 | 0.07 Output | 0.00021301 | 0.00021301 | 0.00021301 | 0.0 | 0.00 Modify | 0.3959 | 0.3959 | 0.3959 | 0.0 | 0.38 Other | | 0.05835 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736067025956, Press = 0.132524528674761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -16028.498 -16028.498 -16103.996 -16103.996 292.18264 292.18264 36229.148 36229.148 -2144.4197 -2144.4197 137000 -16027.708 -16027.708 -16102.379 -16102.379 288.98819 288.98819 36232.432 36232.432 -2157.5872 -2157.5872 Loop time of 109.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.353 hours/ns, 9.151 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.7 | 108.7 | 108.7 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080833 | 0.080833 | 0.080833 | 0.0 | 0.07 Output | 0.00016673 | 0.00016673 | 0.00016673 | 0.0 | 0.00 Modify | 0.42986 | 0.42986 | 0.42986 | 0.0 | 0.39 Other | | 0.06044 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733989370716, Press = 0.135392830270142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -16027.708 -16027.708 -16102.379 -16102.379 288.98819 288.98819 36232.432 36232.432 -2157.5872 -2157.5872 138000 -16024.522 -16024.522 -16100.298 -16100.298 293.26101 293.26101 36231.616 36231.616 -1912.143 -1912.143 Loop time of 107.508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.863 hours/ns, 9.302 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.95 | 106.95 | 106.95 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079807 | 0.079807 | 0.079807 | 0.0 | 0.07 Output | 0.00016406 | 0.00016406 | 0.00016406 | 0.0 | 0.00 Modify | 0.42037 | 0.42037 | 0.42037 | 0.0 | 0.39 Other | | 0.06001 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.739728431616, Press = 0.209974852349426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -16024.522 -16024.522 -16100.298 -16100.298 293.26101 293.26101 36231.616 36231.616 -1912.143 -1912.143 139000 -16026.921 -16026.921 -16103.263 -16103.263 295.45023 295.45023 36257.089 36257.089 -3529.792 -3529.792 Loop time of 103.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.826 hours/ns, 9.636 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.24 | 103.24 | 103.24 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077118 | 0.077118 | 0.077118 | 0.0 | 0.07 Output | 0.00016674 | 0.00016674 | 0.00016674 | 0.0 | 0.00 Modify | 0.40049 | 0.40049 | 0.40049 | 0.0 | 0.39 Other | | 0.05834 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755289630933, Press = 0.230426181416478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -16026.921 -16026.921 -16103.263 -16103.263 295.45023 295.45023 36257.089 36257.089 -3529.792 -3529.792 140000 -16024.196 -16024.196 -16101.35 -16101.35 298.59355 298.59355 36220.901 36220.901 -1411.2592 -1411.2592 Loop time of 102.958 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.600 hours/ns, 9.713 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.42 | 102.42 | 102.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077088 | 0.077088 | 0.077088 | 0.0 | 0.07 Output | 0.00022619 | 0.00022619 | 0.00022619 | 0.0 | 0.00 Modify | 0.39903 | 0.39903 | 0.39903 | 0.0 | 0.39 Other | | 0.05842 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.770686443598, Press = 0.204231673228107 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -16024.196 -16024.196 -16101.35 -16101.35 298.59355 298.59355 36220.901 36220.901 -1411.2592 -1411.2592 141000 -16027.006 -16027.006 -16101.206 -16101.206 287.16352 287.16352 36218.267 36218.267 -1329.0799 -1329.0799 Loop time of 107.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.727 hours/ns, 9.344 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.46 | 106.46 | 106.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079477 | 0.079477 | 0.079477 | 0.0 | 0.07 Output | 0.00016709 | 0.00016709 | 0.00016709 | 0.0 | 0.00 Modify | 0.41486 | 0.41486 | 0.41486 | 0.0 | 0.39 Other | | 0.05968 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781064222849, Press = 0.313853977269807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -16027.006 -16027.006 -16101.206 -16101.206 287.16352 287.16352 36218.267 36218.267 -1329.0799 -1329.0799 142000 -16023.035 -16023.035 -16099.049 -16099.049 294.18258 294.18258 36212.929 36212.929 -893.32125 -893.32125 Loop time of 104.938 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.150 hours/ns, 9.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.39 | 104.39 | 104.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07774 | 0.07774 | 0.07774 | 0.0 | 0.07 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.40656 | 0.40656 | 0.40656 | 0.0 | 0.39 Other | | 0.05909 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796078636146, Press = 0.34273397306542 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -16023.035 -16023.035 -16099.049 -16099.049 294.18258 294.18258 36212.929 36212.929 -893.32125 -893.32125 143000 -16026.62 -16026.62 -16102.229 -16102.229 292.61387 292.61387 36241.748 36241.748 -2614.6798 -2614.6798 Loop time of 107.541 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.873 hours/ns, 9.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.98 | 106.98 | 106.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0792 | 0.0792 | 0.0792 | 0.0 | 0.07 Output | 0.00023469 | 0.00023469 | 0.00023469 | 0.0 | 0.00 Modify | 0.41832 | 0.41832 | 0.41832 | 0.0 | 0.39 Other | | 0.06038 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.809378232435, Press = 0.545002292082638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -16026.62 -16026.62 -16102.229 -16102.229 292.61387 292.61387 36241.748 36241.748 -2614.6798 -2614.6798 144000 -16024.036 -16024.036 -16099.39 -16099.39 291.62644 291.62644 36226.578 36226.578 -1655.4193 -1655.4193 Loop time of 108.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.026 hours/ns, 9.251 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.53 | 107.53 | 107.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079567 | 0.079567 | 0.079567 | 0.0 | 0.07 Output | 0.00016657 | 0.00016657 | 0.00016657 | 0.0 | 0.00 Modify | 0.42051 | 0.42051 | 0.42051 | 0.0 | 0.39 Other | | 0.05986 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822975949841, Press = 0.308188639954965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -16024.036 -16024.036 -16099.39 -16099.39 291.62644 291.62644 36226.578 36226.578 -1655.4193 -1655.4193 145000 -16028.337 -16028.337 -16102.905 -16102.905 288.58656 288.58656 36177.064 36177.064 698.10086 698.10086 Loop time of 105.071 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.186 hours/ns, 9.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.53 | 104.53 | 104.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077912 | 0.077912 | 0.077912 | 0.0 | 0.07 Output | 0.00016595 | 0.00016595 | 0.00016595 | 0.0 | 0.00 Modify | 0.4055 | 0.4055 | 0.4055 | 0.0 | 0.39 Other | | 0.05877 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835790334873, Press = 0.381557435408859 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -16028.337 -16028.337 -16102.905 -16102.905 288.58656 288.58656 36177.064 36177.064 698.10086 698.10086 146000 -16024.947 -16024.947 -16102.677 -16102.677 300.82326 300.82326 36201.931 36201.931 -645.853 -645.853 Loop time of 109.047 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.291 hours/ns, 9.170 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.48 | 108.48 | 108.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079722 | 0.079722 | 0.079722 | 0.0 | 0.07 Output | 0.00016331 | 0.00016331 | 0.00016331 | 0.0 | 0.00 Modify | 0.42746 | 0.42746 | 0.42746 | 0.0 | 0.39 Other | | 0.06021 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.828377355056, Press = 0.248850949754687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -16024.947 -16024.947 -16102.677 -16102.677 300.82326 300.82326 36201.931 36201.931 -645.853 -645.853 147000 -16026.475 -16026.475 -16101.53 -16101.53 290.47123 290.47123 36166.894 36166.894 1329.6401 1329.6401 Loop time of 106.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.651 hours/ns, 9.368 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.19 | 106.19 | 106.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079271 | 0.079271 | 0.079271 | 0.0 | 0.07 Output | 0.00026718 | 0.00026718 | 0.00026718 | 0.0 | 0.00 Modify | 0.41454 | 0.41454 | 0.41454 | 0.0 | 0.39 Other | | 0.05962 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82556353459, Press = 0.267376798211722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -16026.475 -16026.475 -16101.53 -16101.53 290.47123 290.47123 36166.894 36166.894 1329.6401 1329.6401 148000 -16026.335 -16026.335 -16103.159 -16103.159 297.31459 297.31459 36185.527 36185.527 262.10268 262.10268 Loop time of 104.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.108 hours/ns, 9.543 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.25 | 104.25 | 104.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077824 | 0.077824 | 0.077824 | 0.0 | 0.07 Output | 0.00016786 | 0.00016786 | 0.00016786 | 0.0 | 0.00 Modify | 0.40667 | 0.40667 | 0.40667 | 0.0 | 0.39 Other | | 0.05861 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82093331679, Press = 0.331976257450816 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -16026.335 -16026.335 -16103.159 -16103.159 297.31459 297.31459 36185.527 36185.527 262.10268 262.10268 149000 -16027.003 -16027.003 -16102.068 -16102.068 290.51099 290.51099 36195.886 36195.886 -259.62559 -259.62559 Loop time of 105.921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.422 hours/ns, 9.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.37 | 105.37 | 105.37 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078066 | 0.078066 | 0.078066 | 0.0 | 0.07 Output | 0.00021089 | 0.00021089 | 0.00021089 | 0.0 | 0.00 Modify | 0.41054 | 0.41054 | 0.41054 | 0.0 | 0.39 Other | | 0.05925 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824176005167, Press = 0.104783246949839 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -16027.003 -16027.003 -16102.068 -16102.068 290.51099 290.51099 36195.886 36195.886 -259.62559 -259.62559 150000 -16026.237 -16026.237 -16100.957 -16100.957 289.17335 289.17335 36148.109 36148.109 2451.601 2451.601 Loop time of 106.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.809 ns/day, 29.669 hours/ns, 9.363 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.25 | 106.25 | 106.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078917 | 0.078917 | 0.078917 | 0.0 | 0.07 Output | 0.00016708 | 0.00016708 | 0.00016708 | 0.0 | 0.00 Modify | 0.41812 | 0.41812 | 0.41812 | 0.0 | 0.39 Other | | 0.05966 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819829065929, Press = 0.144142846358719 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -16026.237 -16026.237 -16100.957 -16100.957 289.17335 289.17335 36148.109 36148.109 2451.601 2451.601 151000 -16028.78 -16028.78 -16103.494 -16103.494 289.15084 289.15084 36186.598 36186.598 96.935935 96.935935 Loop time of 102.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.544 hours/ns, 9.732 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.23 | 102.23 | 102.23 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076329 | 0.076329 | 0.076329 | 0.0 | 0.07 Output | 0.00016554 | 0.00016554 | 0.00016554 | 0.0 | 0.00 Modify | 0.39193 | 0.39193 | 0.39193 | 0.0 | 0.38 Other | | 0.05753 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817862842692, Press = 0.208765373772534 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -16028.78 -16028.78 -16103.494 -16103.494 289.15084 289.15084 36186.598 36186.598 96.935935 96.935935 152000 -16027.889 -16027.889 -16102.429 -16102.429 288.47878 288.47878 36168.466 36168.466 1181.8557 1181.8557 Loop time of 105.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.276 hours/ns, 9.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.85 | 104.85 | 104.85 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078049 | 0.078049 | 0.078049 | 0.0 | 0.07 Output | 0.00016608 | 0.00016608 | 0.00016608 | 0.0 | 0.00 Modify | 0.40984 | 0.40984 | 0.40984 | 0.0 | 0.39 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.82705519351, Press = 0.252707761305632 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -16027.889 -16027.889 -16102.429 -16102.429 288.47878 288.47878 36168.466 36168.466 1181.8557 1181.8557 153000 -16027.022 -16027.022 -16101.376 -16101.376 287.75838 287.75838 36185.679 36185.679 272.4558 272.4558 Loop time of 103.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.879 hours/ns, 9.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07705 | 0.07705 | 0.07705 | 0.0 | 0.07 Output | 0.0001662 | 0.0001662 | 0.0001662 | 0.0 | 0.00 Modify | 0.40028 | 0.40028 | 0.40028 | 0.0 | 0.39 Other | | 0.05874 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.817198447338, Press = 0.217683184871748 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -16027.022 -16027.022 -16101.376 -16101.376 287.75838 287.75838 36185.679 36185.679 272.4558 272.4558 154000 -16028.427 -16028.427 -16103.279 -16103.279 289.68836 289.68836 36155.709 36155.709 1783.1381 1783.1381 Loop time of 103.519 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.755 hours/ns, 9.660 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.99 | 102.99 | 102.99 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076856 | 0.076856 | 0.076856 | 0.0 | 0.07 Output | 0.00022864 | 0.00022864 | 0.00022864 | 0.0 | 0.00 Modify | 0.39705 | 0.39705 | 0.39705 | 0.0 | 0.38 Other | | 0.05844 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816609905505, Press = 0.431160736314123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -16028.427 -16028.427 -16103.279 -16103.279 289.68836 289.68836 36155.709 36155.709 1783.1381 1783.1381 155000 -16025.543 -16025.543 -16102.599 -16102.599 298.21183 298.21183 36183.007 36183.007 408.17968 408.17968 Loop time of 106.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.508 hours/ns, 9.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.68 | 105.68 | 105.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079339 | 0.079339 | 0.079339 | 0.0 | 0.07 Output | 0.00016763 | 0.00016763 | 0.00016763 | 0.0 | 0.00 Modify | 0.41356 | 0.41356 | 0.41356 | 0.0 | 0.39 Other | | 0.05976 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808168281065, Press = 0.563550123163661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -16025.543 -16025.543 -16102.599 -16102.599 298.21183 298.21183 36183.007 36183.007 408.17968 408.17968 156000 -16028.261 -16028.261 -16103.564 -16103.564 291.4288 291.4288 36169.423 36169.423 1067.9278 1067.9278 Loop time of 106.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.592 hours/ns, 9.387 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.98 | 105.98 | 105.98 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078747 | 0.078747 | 0.078747 | 0.0 | 0.07 Output | 0.00020832 | 0.00020832 | 0.00020832 | 0.0 | 0.00 Modify | 0.41364 | 0.41364 | 0.41364 | 0.0 | 0.39 Other | | 0.0593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.81905461116, Press = 0.485776170935973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -16028.261 -16028.261 -16103.564 -16103.564 291.4288 291.4288 36169.423 36169.423 1067.9278 1067.9278 157000 -16025.572 -16025.572 -16103.347 -16103.347 300.99687 300.99687 36202.555 36202.555 -626.49201 -626.49201 Loop time of 105.188 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.219 hours/ns, 9.507 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.65 | 104.65 | 104.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077479 | 0.077479 | 0.077479 | 0.0 | 0.07 Output | 0.00020496 | 0.00020496 | 0.00020496 | 0.0 | 0.00 Modify | 0.40395 | 0.40395 | 0.40395 | 0.0 | 0.38 Other | | 0.05839 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821418749422, Press = 0.276267845070077 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -16025.572 -16025.572 -16103.347 -16103.347 300.99687 300.99687 36202.555 36202.555 -626.49201 -626.49201 158000 -16027.563 -16027.563 -16101.888 -16101.888 287.64731 287.64731 36166.917 36166.917 1324.8492 1324.8492 Loop time of 106.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.637 hours/ns, 9.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079299 | 0.079299 | 0.079299 | 0.0 | 0.07 Output | 0.0002306 | 0.0002306 | 0.0002306 | 0.0 | 0.00 Modify | 0.41609 | 0.41609 | 0.41609 | 0.0 | 0.39 Other | | 0.0597 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.819438553007, Press = 0.161736188900978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -16027.563 -16027.563 -16101.888 -16101.888 287.64731 287.64731 36166.917 36166.917 1324.8492 1324.8492 159000 -16029.866 -16029.866 -16104.821 -16104.821 290.08478 290.08478 36195.786 36195.786 -489.71297 -489.71297 Loop time of 106.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.597 hours/ns, 9.385 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.99 | 105.99 | 105.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079714 | 0.079714 | 0.079714 | 0.0 | 0.07 Output | 0.00017206 | 0.00017206 | 0.00017206 | 0.0 | 0.00 Modify | 0.41352 | 0.41352 | 0.41352 | 0.0 | 0.39 Other | | 0.0605 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805268997439, Press = 0.165327303852652 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -16029.866 -16029.866 -16104.821 -16104.821 290.08478 290.08478 36195.786 36195.786 -489.71297 -489.71297 160000 -16026.821 -16026.821 -16103.16 -16103.16 295.43889 295.43889 36216.757 36216.757 -1444.8439 -1444.8439 Loop time of 106.549 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.597 hours/ns, 9.385 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106 | 106 | 106 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078906 | 0.078906 | 0.078906 | 0.0 | 0.07 Output | 0.0002114 | 0.0002114 | 0.0002114 | 0.0 | 0.00 Modify | 0.41434 | 0.41434 | 0.41434 | 0.0 | 0.39 Other | | 0.05987 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.806580293152, Press = 0.111819744696689 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -16026.821 -16026.821 -16103.16 -16103.16 295.43889 295.43889 36216.757 36216.757 -1444.8439 -1444.8439 161000 -16025.7 -16025.7 -16101.644 -16101.644 293.91197 293.91197 36240.603 36240.603 -2439.908 -2439.908 Loop time of 105.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078399 | 0.078399 | 0.078399 | 0.0 | 0.07 Output | 0.00020057 | 0.00020057 | 0.00020057 | 0.0 | 0.00 Modify | 0.40699 | 0.40699 | 0.40699 | 0.0 | 0.39 Other | | 0.05899 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791617781277, Press = 0.139725305633325 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -16025.7 -16025.7 -16101.644 -16101.644 293.91197 293.91197 36240.603 36240.603 -2439.908 -2439.908 162000 -16025.15 -16025.15 -16100.876 -16100.876 293.0663 293.0663 36237.293 36237.293 -2223.4603 -2223.4603 Loop time of 106.226 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.507 hours/ns, 9.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.67 | 105.67 | 105.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079199 | 0.079199 | 0.079199 | 0.0 | 0.07 Output | 0.00016715 | 0.00016715 | 0.00016715 | 0.0 | 0.00 Modify | 0.41688 | 0.41688 | 0.41688 | 0.0 | 0.39 Other | | 0.05966 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.785699310577, Press = 0.0148443820072683 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -16025.15 -16025.15 -16100.876 -16100.876 293.0663 293.0663 36237.293 36237.293 -2223.4603 -2223.4603 163000 -16028.612 -16028.612 -16104.695 -16104.695 294.44719 294.44719 36226.163 36226.163 -2001.2226 -2001.2226 Loop time of 105.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.401 hours/ns, 9.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.29 | 105.29 | 105.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078852 | 0.078852 | 0.078852 | 0.0 | 0.07 Output | 0.00016632 | 0.00016632 | 0.00016632 | 0.0 | 0.00 Modify | 0.41321 | 0.41321 | 0.41321 | 0.0 | 0.39 Other | | 0.05906 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.775708762193, Press = 0.0859581318608992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -16028.612 -16028.612 -16104.695 -16104.695 294.44719 294.44719 36226.163 36226.163 -2001.2226 -2001.2226 164000 -16025.552 -16025.552 -16101.909 -16101.909 295.50881 295.50881 36201.051 36201.051 -379.43767 -379.43767 Loop time of 106.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.637 hours/ns, 9.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078698 | 0.078698 | 0.078698 | 0.0 | 0.07 Output | 0.0002089 | 0.0002089 | 0.0002089 | 0.0 | 0.00 Modify | 0.41638 | 0.41638 | 0.41638 | 0.0 | 0.39 Other | | 0.05977 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.772686013462, Press = 0.0840984670411236 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -16025.552 -16025.552 -16101.909 -16101.909 295.50881 295.50881 36201.051 36201.051 -379.43767 -379.43767 165000 -16028.245 -16028.245 -16104.072 -16104.072 293.45613 293.45613 36188.906 36188.906 -5.6800111 -5.6800111 Loop time of 105.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.426 hours/ns, 9.440 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.39 | 105.39 | 105.39 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078173 | 0.078173 | 0.078173 | 0.0 | 0.07 Output | 0.00016092 | 0.00016092 | 0.00016092 | 0.0 | 0.00 Modify | 0.408 | 0.408 | 0.408 | 0.0 | 0.39 Other | | 0.0593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.76032833111, Press = 0.150554396285998 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -16028.245 -16028.245 -16104.072 -16104.072 293.45613 293.45613 36188.906 36188.906 -5.6800111 -5.6800111 166000 -16025.533 -16025.533 -16101.07 -16101.07 292.33606 292.33606 36166.378 36166.378 1486.3289 1486.3289 Loop time of 107.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.965 hours/ns, 9.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.31 | 107.31 | 107.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080501 | 0.080501 | 0.080501 | 0.0 | 0.07 Output | 0.0004784 | 0.0004784 | 0.0004784 | 0.0 | 0.00 Modify | 0.42448 | 0.42448 | 0.42448 | 0.0 | 0.39 Other | | 0.06047 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760780351934, Press = 0.188473710792958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -16025.533 -16025.533 -16101.07 -16101.07 292.33606 292.33606 36166.378 36166.378 1486.3289 1486.3289 167000 -16028.12 -16028.12 -16103.196 -16103.196 290.55191 290.55191 36165.154 36165.154 1328.2545 1328.2545 Loop time of 104.643 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.067 hours/ns, 9.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.1 | 104.1 | 104.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078331 | 0.078331 | 0.078331 | 0.0 | 0.07 Output | 0.00016656 | 0.00016656 | 0.00016656 | 0.0 | 0.00 Modify | 0.40595 | 0.40595 | 0.40595 | 0.0 | 0.39 Other | | 0.05824 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.760071800948, Press = 0.263205934089579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -16028.12 -16028.12 -16103.196 -16103.196 290.55191 290.55191 36165.154 36165.154 1328.2545 1328.2545 168000 -16024.485 -16024.485 -16101.939 -16101.939 299.75257 299.75257 36138.738 36138.738 2907.2428 2907.2428 Loop time of 101.748 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.263 hours/ns, 9.828 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.22 | 101.22 | 101.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076273 | 0.076273 | 0.076273 | 0.0 | 0.07 Output | 0.00022532 | 0.00022532 | 0.00022532 | 0.0 | 0.00 Modify | 0.38963 | 0.38963 | 0.38963 | 0.0 | 0.38 Other | | 0.05729 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.781967895971, Press = 0.36697203523824 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -16024.485 -16024.485 -16101.939 -16101.939 299.75257 299.75257 36138.738 36138.738 2907.2428 2907.2428 169000 -16028.189 -16028.189 -16102.225 -16102.225 286.52821 286.52821 36151.39 36151.39 2107.374 2107.374 Loop time of 106.011 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.448 hours/ns, 9.433 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.46 | 105.46 | 105.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078773 | 0.078773 | 0.078773 | 0.0 | 0.07 Output | 0.00016584 | 0.00016584 | 0.00016584 | 0.0 | 0.00 Modify | 0.4155 | 0.4155 | 0.4155 | 0.0 | 0.39 Other | | 0.05918 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.789833344116, Press = 0.446306473336835 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -16028.189 -16028.189 -16102.225 -16102.225 286.52821 286.52821 36151.39 36151.39 2107.374 2107.374 170000 -16027.308 -16027.308 -16101.577 -16101.577 287.42782 287.42782 36177.302 36177.302 820.36336 820.36336 Loop time of 106.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.700 hours/ns, 9.353 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.36 | 106.36 | 106.36 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078448 | 0.078448 | 0.078448 | 0.0 | 0.07 Output | 0.00016628 | 0.00016628 | 0.00016628 | 0.0 | 0.00 Modify | 0.41708 | 0.41708 | 0.41708 | 0.0 | 0.39 Other | | 0.05964 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804621744718, Press = 0.134974403160591 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -16027.308 -16027.308 -16101.577 -16101.577 287.42782 287.42782 36177.302 36177.302 820.36336 820.36336 171000 -16029.94 -16029.94 -16101.662 -16101.662 277.57135 277.57135 36173.386 36173.386 907.30406 907.30406 Loop time of 103.529 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.758 hours/ns, 9.659 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.99 | 102.99 | 102.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077373 | 0.077373 | 0.077373 | 0.0 | 0.07 Output | 0.00016585 | 0.00016585 | 0.00016585 | 0.0 | 0.00 Modify | 0.39882 | 0.39882 | 0.39882 | 0.0 | 0.39 Other | | 0.05802 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799469556699, Press = 0.161470906473705 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -16029.94 -16029.94 -16101.662 -16101.662 277.57135 277.57135 36173.386 36173.386 907.30406 907.30406 172000 -16026.539 -16026.539 -16102.642 -16102.642 294.52564 294.52564 36168.468 36168.468 1290.1238 1290.1238 Loop time of 107.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.818 hours/ns, 9.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.79 | 106.79 | 106.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079156 | 0.079156 | 0.079156 | 0.0 | 0.07 Output | 0.00021028 | 0.00021028 | 0.00021028 | 0.0 | 0.00 Modify | 0.41854 | 0.41854 | 0.41854 | 0.0 | 0.39 Other | | 0.05994 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.795175072132, Press = 0.292921914394445 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -16026.539 -16026.539 -16102.642 -16102.642 294.52564 294.52564 36168.468 36168.468 1290.1238 1290.1238 173000 -16027.41 -16027.41 -16102.101 -16102.101 289.06208 289.06208 36173.572 36173.572 926.72187 926.72187 Loop time of 106.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.685 hours/ns, 9.358 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.31 | 106.31 | 106.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079901 | 0.079901 | 0.079901 | 0.0 | 0.07 Output | 0.00016724 | 0.00016724 | 0.00016724 | 0.0 | 0.00 Modify | 0.41585 | 0.41585 | 0.41585 | 0.0 | 0.39 Other | | 0.05953 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796123243898, Press = 0.196503391819779 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -16027.41 -16027.41 -16102.101 -16102.101 289.06208 289.06208 36173.572 36173.572 926.72187 926.72187 174000 -16027.61 -16027.61 -16104.136 -16104.136 296.16264 296.16264 36177.231 36177.231 619.10711 619.10711 Loop time of 107.856 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.960 hours/ns, 9.272 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.29 | 107.29 | 107.29 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079746 | 0.079746 | 0.079746 | 0.0 | 0.07 Output | 0.00026585 | 0.00026585 | 0.00026585 | 0.0 | 0.00 Modify | 0.42297 | 0.42297 | 0.42297 | 0.0 | 0.39 Other | | 0.06037 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.802693186398, Press = 0.181799980731093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -16027.61 -16027.61 -16104.136 -16104.136 296.16264 296.16264 36177.231 36177.231 619.10711 619.10711 175000 -16024.309 -16024.309 -16100.696 -16100.696 295.62584 295.62584 36169.201 36169.201 1339.3689 1339.3689 Loop time of 105.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.391 hours/ns, 9.451 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.26 | 105.26 | 105.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078044 | 0.078044 | 0.078044 | 0.0 | 0.07 Output | 0.00016567 | 0.00016567 | 0.00016567 | 0.0 | 0.00 Modify | 0.41039 | 0.41039 | 0.41039 | 0.0 | 0.39 Other | | 0.05919 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.813666924523, Press = 0.0205739095556383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -16024.309 -16024.309 -16100.696 -16100.696 295.62584 295.62584 36169.201 36169.201 1339.3689 1339.3689 176000 -16024.499 -16024.499 -16100.497 -16100.497 294.11957 294.11957 36113.103 36113.103 4378.9522 4378.9522 Loop time of 103.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.769 hours/ns, 9.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.03 | 103.03 | 103.03 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077655 | 0.077655 | 0.077655 | 0.0 | 0.07 Output | 0.0001673 | 0.0001673 | 0.0001673 | 0.0 | 0.00 Modify | 0.39866 | 0.39866 | 0.39866 | 0.0 | 0.38 Other | | 0.05874 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820915704581, Press = 0.0701337305876469 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -16024.499 -16024.499 -16100.497 -16100.497 294.11957 294.11957 36113.103 36113.103 4378.9522 4378.9522 177000 -16026.48 -16026.48 -16103.535 -16103.535 298.20795 298.20795 36173.817 36173.817 834.5124 834.5124 Loop time of 102.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.516 hours/ns, 9.741 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.13 | 102.13 | 102.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077307 | 0.077307 | 0.077307 | 0.0 | 0.08 Output | 0.00016591 | 0.00016591 | 0.00016591 | 0.0 | 0.00 Modify | 0.39576 | 0.39576 | 0.39576 | 0.0 | 0.39 Other | | 0.05778 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115974 ave 115974 max 115974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115974 Ave neighs/atom = 57.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.831827028658, Press = 0.171879754540557 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -16026.48 -16026.48 -16103.535 -16103.535 298.20795 298.20795 36173.817 36173.817 834.5124 834.5124 178000 -16026.785 -16026.785 -16102.441 -16102.441 292.79467 292.79467 36176.202 36176.202 897.1289 897.1289 Loop time of 104.901 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.139 hours/ns, 9.533 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07792 | 0.07792 | 0.07792 | 0.0 | 0.07 Output | 0.00016619 | 0.00016619 | 0.00016619 | 0.0 | 0.00 Modify | 0.40829 | 0.40829 | 0.40829 | 0.0 | 0.39 Other | | 0.05956 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835989436072, Press = 0.202561182778097 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -16026.785 -16026.785 -16102.441 -16102.441 292.79467 292.79467 36176.202 36176.202 897.1289 897.1289 179000 -16026.336 -16026.336 -16102.873 -16102.873 296.20625 296.20625 36189.294 36189.294 102.57424 102.57424 Loop time of 105.866 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.407 hours/ns, 9.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.32 | 105.32 | 105.32 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079036 | 0.079036 | 0.079036 | 0.0 | 0.07 Output | 0.00016504 | 0.00016504 | 0.00016504 | 0.0 | 0.00 Modify | 0.41069 | 0.41069 | 0.41069 | 0.0 | 0.39 Other | | 0.05927 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833455059034, Press = 0.303509915000948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -16026.336 -16026.336 -16102.873 -16102.873 296.20625 296.20625 36189.294 36189.294 102.57424 102.57424 180000 -16027.203 -16027.203 -16102.62 -16102.62 291.87036 291.87036 36184.817 36184.817 329.25907 329.25907 Loop time of 106.487 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.580 hours/ns, 9.391 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.94 | 105.94 | 105.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078479 | 0.078479 | 0.078479 | 0.0 | 0.07 Output | 0.00020969 | 0.00020969 | 0.00020969 | 0.0 | 0.00 Modify | 0.41293 | 0.41293 | 0.41293 | 0.0 | 0.39 Other | | 0.05961 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85335583247, Press = 0.467632569601716 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -16027.203 -16027.203 -16102.62 -16102.62 291.87036 291.87036 36184.817 36184.817 329.25907 329.25907 181000 -16024.386 -16024.386 -16101.263 -16101.263 297.52277 297.52277 36169.748 36169.748 1197.2311 1197.2311 Loop time of 105.624 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.340 hours/ns, 9.468 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.08 | 105.08 | 105.08 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078911 | 0.078911 | 0.078911 | 0.0 | 0.07 Output | 0.00016608 | 0.00016608 | 0.00016608 | 0.0 | 0.00 Modify | 0.40942 | 0.40942 | 0.40942 | 0.0 | 0.39 Other | | 0.059 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849660963631, Press = 0.22469390212111 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -16024.386 -16024.386 -16101.263 -16101.263 297.52277 297.52277 36169.748 36169.748 1197.2311 1197.2311 182000 -16027.703 -16027.703 -16103.642 -16103.642 293.88997 293.88997 36137.833 36137.833 2767.2364 2767.2364 Loop time of 103.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.831 ns/day, 28.878 hours/ns, 9.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.43 | 103.43 | 103.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077387 | 0.077387 | 0.077387 | 0.0 | 0.07 Output | 0.00017062 | 0.00017062 | 0.00017062 | 0.0 | 0.00 Modify | 0.39987 | 0.39987 | 0.39987 | 0.0 | 0.38 Other | | 0.05808 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85361747846, Press = 0.299824270003143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -16027.703 -16027.703 -16103.642 -16103.642 293.88997 293.88997 36137.833 36137.833 2767.2364 2767.2364 183000 -16027.961 -16027.961 -16104.459 -16104.459 296.0554 296.0554 36140.536 36140.536 2531.4247 2531.4247 Loop time of 103.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.633 hours/ns, 9.701 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.54 | 102.54 | 102.54 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076788 | 0.076788 | 0.076788 | 0.0 | 0.07 Output | 0.00016525 | 0.00016525 | 0.00016525 | 0.0 | 0.00 Modify | 0.39848 | 0.39848 | 0.39848 | 0.0 | 0.39 Other | | 0.05803 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.852092824217, Press = 0.306889524328817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -16027.961 -16027.961 -16104.459 -16104.459 296.0554 296.0554 36140.536 36140.536 2531.4247 2531.4247 184000 -16025.536 -16025.536 -16103.623 -16103.623 302.20784 302.20784 36176.248 36176.248 738.11523 738.11523 Loop time of 100.245 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.846 hours/ns, 9.976 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.731 | 99.731 | 99.731 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075425 | 0.075425 | 0.075425 | 0.0 | 0.08 Output | 0.00016543 | 0.00016543 | 0.00016543 | 0.0 | 0.00 Modify | 0.38178 | 0.38178 | 0.38178 | 0.0 | 0.38 Other | | 0.05752 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.842640261796, Press = 0.403930586267102 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -16025.536 -16025.536 -16103.623 -16103.623 302.20784 302.20784 36176.248 36176.248 738.11523 738.11523 185000 -16027.42 -16027.42 -16101.414 -16101.414 286.36349 286.36349 36164.844 36164.844 1486.0497 1486.0497 Loop time of 100.175 on 1 procs for 1000 steps with 2000 atoms Performance: 0.862 ns/day, 27.826 hours/ns, 9.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.661 | 99.661 | 99.661 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075526 | 0.075526 | 0.075526 | 0.0 | 0.08 Output | 0.00016482 | 0.00016482 | 0.00016482 | 0.0 | 0.00 Modify | 0.381 | 0.381 | 0.381 | 0.0 | 0.38 Other | | 0.05701 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833986118482, Press = 0.165033232563068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -16027.42 -16027.42 -16101.414 -16101.414 286.36349 286.36349 36164.844 36164.844 1486.0497 1486.0497 186000 -16024.27 -16024.27 -16100.675 -16100.675 295.69638 295.69638 36183.593 36183.593 605.1564 605.1564 Loop time of 104.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.140 hours/ns, 9.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.36 | 104.36 | 104.36 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078011 | 0.078011 | 0.078011 | 0.0 | 0.07 Output | 0.0002049 | 0.0002049 | 0.0002049 | 0.0 | 0.00 Modify | 0.40721 | 0.40721 | 0.40721 | 0.0 | 0.39 Other | | 0.05958 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.833616842557, Press = 0.373474240947862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -16024.27 -16024.27 -16100.675 -16100.675 295.69638 295.69638 36183.593 36183.593 605.1564 605.1564 187000 -16023.432 -16023.432 -16101.91 -16101.91 303.71838 303.71838 36208.394 36208.394 -778.28164 -778.28164 Loop time of 103.611 on 1 procs for 1000 steps with 2000 atoms Performance: 0.834 ns/day, 28.781 hours/ns, 9.652 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.08 | 103.08 | 103.08 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076951 | 0.076951 | 0.076951 | 0.0 | 0.07 Output | 0.00017028 | 0.00017028 | 0.00017028 | 0.0 | 0.00 Modify | 0.39888 | 0.39888 | 0.39888 | 0.0 | 0.38 Other | | 0.05892 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838124771901, Press = 0.344802753325901 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -16023.432 -16023.432 -16101.91 -16101.91 303.71838 303.71838 36208.394 36208.394 -778.28164 -778.28164 188000 -16028.385 -16028.385 -16103.047 -16103.047 288.952 288.952 36162.273 36162.273 1569.3607 1569.3607 Loop time of 102.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.572 hours/ns, 9.722 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.33 | 102.33 | 102.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076631 | 0.076631 | 0.076631 | 0.0 | 0.07 Output | 0.00016667 | 0.00016667 | 0.00016667 | 0.0 | 0.00 Modify | 0.39306 | 0.39306 | 0.39306 | 0.0 | 0.38 Other | | 0.05766 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.849669139343, Press = 0.517399978791536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -16028.385 -16028.385 -16103.047 -16103.047 288.952 288.952 36162.273 36162.273 1569.3607 1569.3607 189000 -16021.49 -16021.49 -16100.048 -16100.048 304.02802 304.02802 36189.108 36189.108 509.92607 509.92607 Loop time of 107.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.982 hours/ns, 9.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.38 | 107.38 | 107.38 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079001 | 0.079001 | 0.079001 | 0.0 | 0.07 Output | 0.0001692 | 0.0001692 | 0.0001692 | 0.0 | 0.00 Modify | 0.41624 | 0.41624 | 0.41624 | 0.0 | 0.39 Other | | 0.05981 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860680488945, Press = 0.491745401127323 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -16021.49 -16021.49 -16100.048 -16100.048 304.02802 304.02802 36189.108 36189.108 509.92607 509.92607 190000 -16027.495 -16027.495 -16102.312 -16102.312 289.55188 289.55188 36168.927 36168.927 1223.3025 1223.3025 Loop time of 102.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.840 ns/day, 28.560 hours/ns, 9.726 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.28 | 102.28 | 102.28 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076839 | 0.076839 | 0.076839 | 0.0 | 0.07 Output | 0.00016636 | 0.00016636 | 0.00016636 | 0.0 | 0.00 Modify | 0.39519 | 0.39519 | 0.39519 | 0.0 | 0.38 Other | | 0.05807 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861278697558, Press = 0.493658399917422 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -16027.495 -16027.495 -16102.312 -16102.312 289.55188 289.55188 36168.927 36168.927 1223.3025 1223.3025 191000 -16027.559 -16027.559 -16103.761 -16103.761 294.90803 294.90803 36206.88 36206.88 -878.17702 -878.17702 Loop time of 104.111 on 1 procs for 1000 steps with 2000 atoms Performance: 0.830 ns/day, 28.920 hours/ns, 9.605 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.57 | 103.57 | 103.57 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077721 | 0.077721 | 0.077721 | 0.0 | 0.07 Output | 0.00016703 | 0.00016703 | 0.00016703 | 0.0 | 0.00 Modify | 0.40225 | 0.40225 | 0.40225 | 0.0 | 0.39 Other | | 0.05857 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871173082863, Press = 0.338348520968799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -16027.559 -16027.559 -16103.761 -16103.761 294.90803 294.90803 36206.88 36206.88 -878.17702 -878.17702 192000 -16022.55 -16022.55 -16100.139 -16100.139 300.27869 300.27869 36192.483 36192.483 278.53406 278.53406 Loop time of 107.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.906 hours/ns, 9.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.1 | 107.1 | 107.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079475 | 0.079475 | 0.079475 | 0.0 | 0.07 Output | 0.00020307 | 0.00020307 | 0.00020307 | 0.0 | 0.00 Modify | 0.42087 | 0.42087 | 0.42087 | 0.0 | 0.39 Other | | 0.05991 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873899350755, Press = 0.331412639607326 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -16022.55 -16022.55 -16100.139 -16100.139 300.27869 300.27869 36192.483 36192.483 278.53406 278.53406 193000 -16026.811 -16026.811 -16103.575 -16103.575 297.08609 297.08609 36191.833 36191.833 -89.153965 -89.153965 Loop time of 108.113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.032 hours/ns, 9.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.56 | 107.56 | 107.56 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079355 | 0.079355 | 0.079355 | 0.0 | 0.07 Output | 0.00020763 | 0.00020763 | 0.00020763 | 0.0 | 0.00 Modify | 0.41917 | 0.41917 | 0.41917 | 0.0 | 0.39 Other | | 0.05962 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885730161807, Press = 0.267257870532351 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -16026.811 -16026.811 -16103.575 -16103.575 297.08609 297.08609 36191.833 36191.833 -89.153965 -89.153965 194000 -16028.369 -16028.369 -16103.305 -16103.305 290.01293 290.01293 36189.422 36189.422 7.7497941 7.7497941 Loop time of 105.203 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.223 hours/ns, 9.505 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.66 | 104.66 | 104.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077599 | 0.077599 | 0.077599 | 0.0 | 0.07 Output | 0.00016158 | 0.00016158 | 0.00016158 | 0.0 | 0.00 Modify | 0.40484 | 0.40484 | 0.40484 | 0.0 | 0.38 Other | | 0.05902 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875241644966, Press = 0.180020747269016 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -16028.369 -16028.369 -16103.305 -16103.305 290.01293 290.01293 36189.422 36189.422 7.7497941 7.7497941 195000 -16025.254 -16025.254 -16100.628 -16100.628 291.70659 291.70659 36187.068 36187.068 423.02859 423.02859 Loop time of 105.617 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.338 hours/ns, 9.468 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.07 | 105.07 | 105.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077895 | 0.077895 | 0.077895 | 0.0 | 0.07 Output | 0.00016608 | 0.00016608 | 0.00016608 | 0.0 | 0.00 Modify | 0.40877 | 0.40877 | 0.40877 | 0.0 | 0.39 Other | | 0.05909 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.871590475064, Press = 0.348831853606396 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -16025.254 -16025.254 -16100.628 -16100.628 291.70659 291.70659 36187.068 36187.068 423.02859 423.02859 196000 -16030.564 -16030.564 -16104.713 -16104.713 286.96705 286.96705 36219.003 36219.003 -1733.1779 -1733.1779 Loop time of 104.343 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.984 hours/ns, 9.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.8 | 103.8 | 103.8 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077518 | 0.077518 | 0.077518 | 0.0 | 0.07 Output | 0.00020811 | 0.00020811 | 0.00020811 | 0.0 | 0.00 Modify | 0.40463 | 0.40463 | 0.40463 | 0.0 | 0.39 Other | | 0.05879 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860487453198, Press = 0.314513562078836 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -16030.564 -16030.564 -16104.713 -16104.713 286.96705 286.96705 36219.003 36219.003 -1733.1779 -1733.1779 197000 -16024.641 -16024.641 -16100.698 -16100.698 294.34925 294.34925 36190.181 36190.181 313.33031 313.33031 Loop time of 107.618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.894 hours/ns, 9.292 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.06 | 107.06 | 107.06 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079517 | 0.079517 | 0.079517 | 0.0 | 0.07 Output | 0.00020945 | 0.00020945 | 0.00020945 | 0.0 | 0.00 Modify | 0.4195 | 0.4195 | 0.4195 | 0.0 | 0.39 Other | | 0.0607 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.860208395894, Press = 0.359981603746856 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -16024.641 -16024.641 -16100.698 -16100.698 294.34925 294.34925 36190.181 36190.181 313.33031 313.33031 198000 -16028.345 -16028.345 -16104.472 -16104.472 294.62051 294.62051 36214.32 36214.32 -1434.722 -1434.722 Loop time of 104.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.828 ns/day, 28.980 hours/ns, 9.585 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.79 | 103.79 | 103.79 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077361 | 0.077361 | 0.077361 | 0.0 | 0.07 Output | 0.00016761 | 0.00016761 | 0.00016761 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 0.38 Other | | 0.05868 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87078106694, Press = 0.420277126318979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -16028.345 -16028.345 -16104.472 -16104.472 294.62051 294.62051 36214.32 36214.32 -1434.722 -1434.722 199000 -16024.533 -16024.533 -16100.609 -16100.609 294.41984 294.41984 36208.758 36208.758 -749.72066 -749.72066 Loop time of 104.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.090 hours/ns, 9.549 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.18 | 104.18 | 104.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078405 | 0.078405 | 0.078405 | 0.0 | 0.07 Output | 0.00019822 | 0.00019822 | 0.00019822 | 0.0 | 0.00 Modify | 0.40713 | 0.40713 | 0.40713 | 0.0 | 0.39 Other | | 0.05877 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885336058377, Press = 0.287693162306254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -16024.533 -16024.533 -16100.609 -16100.609 294.41984 294.41984 36208.758 36208.758 -749.72066 -749.72066 200000 -16026.122 -16026.122 -16102.887 -16102.887 297.08863 297.08863 36193.269 36193.269 -155.77696 -155.77696 Loop time of 107.954 on 1 procs for 1000 steps with 2000 atoms Performance: 0.800 ns/day, 29.987 hours/ns, 9.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.4 | 107.4 | 107.4 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079743 | 0.079743 | 0.079743 | 0.0 | 0.07 Output | 0.00023201 | 0.00023201 | 0.00023201 | 0.0 | 0.00 Modify | 0.4176 | 0.4176 | 0.4176 | 0.0 | 0.39 Other | | 0.05935 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882597853871, Press = 0.190795463610955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -16026.122 -16026.122 -16102.887 -16102.887 297.08863 297.08863 36193.269 36193.269 -155.77696 -155.77696 201000 -16027.641 -16027.641 -16103.362 -16103.362 293.05118 293.05118 36182.495 36182.495 390.73387 390.73387 Loop time of 107.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.928 hours/ns, 9.282 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.18 | 107.18 | 107.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079279 | 0.079279 | 0.079279 | 0.0 | 0.07 Output | 0.00020965 | 0.00020965 | 0.00020965 | 0.0 | 0.00 Modify | 0.41865 | 0.41865 | 0.41865 | 0.0 | 0.39 Other | | 0.05975 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887552728961, Press = 0.119562829139378 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -16027.641 -16027.641 -16103.362 -16103.362 293.05118 293.05118 36182.495 36182.495 390.73387 390.73387 202000 -16024.426 -16024.426 -16102.501 -16102.501 302.1578 302.1578 36160.246 36160.246 1757.0014 1757.0014 Loop time of 105.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.178 hours/ns, 9.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.5 | 104.5 | 104.5 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078011 | 0.078011 | 0.078011 | 0.0 | 0.07 Output | 0.00016725 | 0.00016725 | 0.00016725 | 0.0 | 0.00 Modify | 0.40917 | 0.40917 | 0.40917 | 0.0 | 0.39 Other | | 0.05903 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899140288256, Press = 0.14491052558001 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -16024.426 -16024.426 -16102.501 -16102.501 302.1578 302.1578 36160.246 36160.246 1757.0014 1757.0014 203000 -16028.728 -16028.728 -16103.117 -16103.117 287.89342 287.89342 36142.816 36142.816 2450.3007 2450.3007 Loop time of 104.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.825 ns/day, 29.075 hours/ns, 9.554 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.13 | 104.13 | 104.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077768 | 0.077768 | 0.077768 | 0.0 | 0.07 Output | 0.00016414 | 0.00016414 | 0.00016414 | 0.0 | 0.00 Modify | 0.40148 | 0.40148 | 0.40148 | 0.0 | 0.38 Other | | 0.05863 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.904830095461, Press = 0.293366482696287 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -16028.728 -16028.728 -16103.117 -16103.117 287.89342 287.89342 36142.816 36142.816 2450.3007 2450.3007 204000 -16023.87 -16023.87 -16102.411 -16102.411 303.96206 303.96206 36138.695 36138.695 2891.5624 2891.5624 Loop time of 105.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.367 hours/ns, 9.459 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.17 | 105.17 | 105.17 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078944 | 0.078944 | 0.078944 | 0.0 | 0.07 Output | 0.00062286 | 0.00062286 | 0.00062286 | 0.0 | 0.00 Modify | 0.41039 | 0.41039 | 0.41039 | 0.0 | 0.39 Other | | 0.05917 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913059339244, Press = 0.251824448962872 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -16023.87 -16023.87 -16102.411 -16102.411 303.96206 303.96206 36138.695 36138.695 2891.5624 2891.5624 205000 -16028.701 -16028.701 -16103.201 -16103.201 288.32109 288.32109 36146.784 36146.784 2231.4572 2231.4572 Loop time of 105.966 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.435 hours/ns, 9.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.41 | 105.41 | 105.41 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079102 | 0.079102 | 0.079102 | 0.0 | 0.07 Output | 0.00017038 | 0.00017038 | 0.00017038 | 0.0 | 0.00 Modify | 0.41431 | 0.41431 | 0.41431 | 0.0 | 0.39 Other | | 0.0593 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903781411229, Press = 0.2627041373153 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -16028.701 -16028.701 -16103.201 -16103.201 288.32109 288.32109 36146.784 36146.784 2231.4572 2231.4572 206000 -16023.136 -16023.136 -16101.479 -16101.479 303.19601 303.19601 36173.871 36173.871 1125.2085 1125.2085 Loop time of 103.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.661 hours/ns, 9.692 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.65 | 102.65 | 102.65 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07635 | 0.07635 | 0.07635 | 0.0 | 0.07 Output | 0.00021123 | 0.00021123 | 0.00021123 | 0.0 | 0.00 Modify | 0.39488 | 0.39488 | 0.39488 | 0.0 | 0.38 Other | | 0.05845 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907447540622, Press = 0.117633370854472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -16023.136 -16023.136 -16101.479 -16101.479 303.19601 303.19601 36173.871 36173.871 1125.2085 1125.2085 207000 -16029.871 -16029.871 -16104.835 -16104.835 290.11704 290.11704 36185.206 36185.206 47.818962 47.818962 Loop time of 105.756 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.377 hours/ns, 9.456 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.21 | 105.21 | 105.21 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078527 | 0.078527 | 0.078527 | 0.0 | 0.07 Output | 0.000167 | 0.000167 | 0.000167 | 0.0 | 0.00 Modify | 0.41177 | 0.41177 | 0.41177 | 0.0 | 0.39 Other | | 0.05955 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.899108234978, Press = 0.149292512355012 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -16029.871 -16029.871 -16104.835 -16104.835 290.11704 290.11704 36185.206 36185.206 47.818962 47.818962 208000 -16026.954 -16026.954 -16102.784 -16102.784 293.46952 293.46952 36198.542 36198.542 -432.8772 -432.8772 Loop time of 109.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.286 hours/ns, 9.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.46 | 108.46 | 108.46 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080188 | 0.080188 | 0.080188 | 0.0 | 0.07 Output | 0.00016717 | 0.00016717 | 0.00016717 | 0.0 | 0.00 Modify | 0.42598 | 0.42598 | 0.42598 | 0.0 | 0.39 Other | | 0.05999 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894697457927, Press = -0.0684019240455391 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -16026.954 -16026.954 -16102.784 -16102.784 293.46952 293.46952 36198.542 36198.542 -432.8772 -432.8772 209000 -16026.903 -16026.903 -16102.006 -16102.006 290.65597 290.65597 36180.049 36180.049 593.62703 593.62703 Loop time of 109.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.472 hours/ns, 9.116 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.13 | 109.13 | 109.13 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081294 | 0.081294 | 0.081294 | 0.0 | 0.07 Output | 0.00022444 | 0.00022444 | 0.00022444 | 0.0 | 0.00 Modify | 0.42959 | 0.42959 | 0.42959 | 0.0 | 0.39 Other | | 0.06107 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.895724303407, Press = -0.052283832146442 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -16026.903 -16026.903 -16102.006 -16102.006 290.65597 290.65597 36180.049 36180.049 593.62703 593.62703 210000 -16023.196 -16023.196 -16099.363 -16099.363 294.77651 294.77651 36180.235 36180.235 829.18019 829.18019 Loop time of 103.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.836 ns/day, 28.697 hours/ns, 9.680 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.78 | 102.78 | 102.78 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076771 | 0.076771 | 0.076771 | 0.0 | 0.07 Output | 0.00016482 | 0.00016482 | 0.00016482 | 0.0 | 0.00 Modify | 0.39703 | 0.39703 | 0.39703 | 0.0 | 0.38 Other | | 0.05816 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.90980810897, Press = -0.188826893755092 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -16023.196 -16023.196 -16099.363 -16099.363 294.77651 294.77651 36180.235 36180.235 829.18019 829.18019 211000 -16027.18 -16027.18 -16103.087 -16103.087 293.76613 293.76613 36201.982 36201.982 -677.32311 -677.32311 Loop time of 106.052 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.459 hours/ns, 9.429 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.5 | 105.5 | 105.5 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077925 | 0.077925 | 0.077925 | 0.0 | 0.07 Output | 0.00016487 | 0.00016487 | 0.00016487 | 0.0 | 0.00 Modify | 0.41148 | 0.41148 | 0.41148 | 0.0 | 0.39 Other | | 0.05908 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.915395223295, Press = 0.0054657371703636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -16027.18 -16027.18 -16103.087 -16103.087 293.76613 293.76613 36201.982 36201.982 -677.32311 -677.32311 212000 -16025.492 -16025.492 -16101.04 -16101.04 292.38164 292.38164 36193.864 36193.864 -70.312137 -70.312137 Loop time of 105.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077911 | 0.077911 | 0.077911 | 0.0 | 0.07 Output | 0.00016445 | 0.00016445 | 0.00016445 | 0.0 | 0.00 Modify | 0.40954 | 0.40954 | 0.40954 | 0.0 | 0.39 Other | | 0.05909 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.923486120177, Press = -0.0146645369080823 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -16025.492 -16025.492 -16101.04 -16101.04 292.38164 292.38164 36193.864 36193.864 -70.312137 -70.312137 213000 -16028.757 -16028.757 -16102.542 -16102.542 285.55622 285.55622 36204.912 36204.912 -837.7977 -837.7977 Loop time of 106.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.619 hours/ns, 9.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.07 | 106.07 | 106.07 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078227 | 0.078227 | 0.078227 | 0.0 | 0.07 Output | 0.0002088 | 0.0002088 | 0.0002088 | 0.0 | 0.00 Modify | 0.41752 | 0.41752 | 0.41752 | 0.0 | 0.39 Other | | 0.05971 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.918348599567, Press = 0.0592612831316706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -16028.757 -16028.757 -16102.542 -16102.542 285.55622 285.55622 36204.912 36204.912 -837.7977 -837.7977 214000 -16026.063 -16026.063 -16102.332 -16102.332 295.16946 295.16946 36211.435 36211.435 -1009.0916 -1009.0916 Loop time of 108.124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.799 ns/day, 30.034 hours/ns, 9.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.56 | 107.56 | 107.56 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08098 | 0.08098 | 0.08098 | 0.0 | 0.07 Output | 0.00020988 | 0.00020988 | 0.00020988 | 0.0 | 0.00 Modify | 0.42462 | 0.42462 | 0.42462 | 0.0 | 0.39 Other | | 0.05966 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91586728322, Press = 0.00842474695422272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -16026.063 -16026.063 -16102.332 -16102.332 295.16946 295.16946 36211.435 36211.435 -1009.0916 -1009.0916 215000 -16027.13 -16027.13 -16104.388 -16104.388 298.9959 298.9959 36196.686 36196.686 -367.14579 -367.14579 Loop time of 104.801 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.111 hours/ns, 9.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.26 | 104.26 | 104.26 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078209 | 0.078209 | 0.078209 | 0.0 | 0.07 Output | 0.00016743 | 0.00016743 | 0.00016743 | 0.0 | 0.00 Modify | 0.40832 | 0.40832 | 0.40832 | 0.0 | 0.39 Other | | 0.05959 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919891877419, Press = -0.0191903407641871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -16027.13 -16027.13 -16104.388 -16104.388 298.9959 298.9959 36196.686 36196.686 -367.14579 -367.14579 216000 -16025.669 -16025.669 -16100.29 -16100.29 288.78885 288.78885 36190.279 36190.279 286.68355 286.68355 Loop time of 106.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.458 hours/ns, 9.430 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.5 | 105.5 | 105.5 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078647 | 0.078647 | 0.078647 | 0.0 | 0.07 Output | 0.00019871 | 0.00019871 | 0.00019871 | 0.0 | 0.00 Modify | 0.40969 | 0.40969 | 0.40969 | 0.0 | 0.39 Other | | 0.05952 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.925260207249, Press = 0.151800384749036 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -16025.669 -16025.669 -16100.29 -16100.29 288.78885 288.78885 36190.279 36190.279 286.68355 286.68355 217000 -16028.989 -16028.989 -16104.302 -16104.302 291.46986 291.46986 36201.106 36201.106 -734.36518 -734.36518 Loop time of 102.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.497 hours/ns, 9.748 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.06 | 102.06 | 102.06 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076061 | 0.076061 | 0.076061 | 0.0 | 0.07 Output | 0.00016789 | 0.00016789 | 0.00016789 | 0.0 | 0.00 Modify | 0.39279 | 0.39279 | 0.39279 | 0.0 | 0.38 Other | | 0.0577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.920676870997, Press = 0.179457832913024 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -16028.989 -16028.989 -16104.302 -16104.302 291.46986 291.46986 36201.106 36201.106 -734.36518 -734.36518 218000 -16020.488 -16020.488 -16098.038 -16098.038 300.1263 300.1263 36190.637 36190.637 499.99152 499.99152 Loop time of 105.571 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.325 hours/ns, 9.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.02 | 105.02 | 105.02 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078381 | 0.078381 | 0.078381 | 0.0 | 0.07 Output | 0.00016575 | 0.00016575 | 0.00016575 | 0.0 | 0.00 Modify | 0.41344 | 0.41344 | 0.41344 | 0.0 | 0.39 Other | | 0.05974 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930521820218, Press = 0.254400777455782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -16020.488 -16020.488 -16098.038 -16098.038 300.1263 300.1263 36190.637 36190.637 499.99152 499.99152 219000 -16027.578 -16027.578 -16104.16 -16104.16 296.37927 296.37927 36220.219 36220.219 -1634.366 -1634.366 Loop time of 104.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.028 hours/ns, 9.569 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.97 | 103.97 | 103.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076736 | 0.076736 | 0.076736 | 0.0 | 0.07 Output | 0.00016902 | 0.00016902 | 0.00016902 | 0.0 | 0.00 Modify | 0.39873 | 0.39873 | 0.39873 | 0.0 | 0.38 Other | | 0.05846 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940879981366, Press = 0.41880054269775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -16027.578 -16027.578 -16104.16 -16104.16 296.37927 296.37927 36220.219 36220.219 -1634.366 -1634.366 220000 -16028.524 -16028.524 -16103.862 -16103.862 291.56727 291.56727 36197.753 36197.753 -441.6576 -441.6576 Loop time of 102.321 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.423 hours/ns, 9.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.79 | 101.79 | 101.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077188 | 0.077188 | 0.077188 | 0.0 | 0.08 Output | 0.00016847 | 0.00016847 | 0.00016847 | 0.0 | 0.00 Modify | 0.39226 | 0.39226 | 0.39226 | 0.0 | 0.38 Other | | 0.05759 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940812961809, Press = 0.331980858616434 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -16028.524 -16028.524 -16103.862 -16103.862 291.56727 291.56727 36197.753 36197.753 -441.6576 -441.6576 221000 -16025.89 -16025.89 -16102.67 -16102.67 297.14607 297.14607 36223.742 36223.742 -1648.3973 -1648.3973 Loop time of 101.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.849 ns/day, 28.279 hours/ns, 9.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075439 | 0.075439 | 0.075439 | 0.0 | 0.07 Output | 0.00017551 | 0.00017551 | 0.00017551 | 0.0 | 0.00 Modify | 0.38983 | 0.38983 | 0.38983 | 0.0 | 0.38 Other | | 0.05772 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941410307546, Press = 0.297130626865853 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -16025.89 -16025.89 -16102.67 -16102.67 297.14607 297.14607 36223.742 36223.742 -1648.3973 -1648.3973 222000 -16033.202 -16033.202 -16105.253 -16105.253 278.841 278.841 36188.533 36188.533 -150.63206 -150.63206 Loop time of 102.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.506 hours/ns, 9.744 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.09 | 102.09 | 102.09 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077088 | 0.077088 | 0.077088 | 0.0 | 0.08 Output | 0.00029639 | 0.00029639 | 0.00029639 | 0.0 | 0.00 Modify | 0.39397 | 0.39397 | 0.39397 | 0.0 | 0.38 Other | | 0.05822 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940926253856, Press = 0.0993068524051706 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -16033.202 -16033.202 -16105.253 -16105.253 278.841 278.841 36188.533 36188.533 -150.63206 -150.63206 223000 -16027.451 -16027.451 -16104.001 -16104.001 296.25688 296.25688 36194.86 36194.86 -319.71145 -319.71145 Loop time of 105.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.823 ns/day, 29.171 hours/ns, 9.522 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.48 | 104.48 | 104.48 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077451 | 0.077451 | 0.077451 | 0.0 | 0.07 Output | 0.00016424 | 0.00016424 | 0.00016424 | 0.0 | 0.00 Modify | 0.40466 | 0.40466 | 0.40466 | 0.0 | 0.39 Other | | 0.05862 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926553205488, Press = -0.00673742891481654 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -16027.451 -16027.451 -16104.001 -16104.001 296.25688 296.25688 36194.86 36194.86 -319.71145 -319.71145 224000 -16024.545 -16024.545 -16101.042 -16101.042 296.05357 296.05357 36153.161 36153.161 2293.3912 2293.3912 Loop time of 106.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.637 hours/ns, 9.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07918 | 0.07918 | 0.07918 | 0.0 | 0.07 Output | 0.00016696 | 0.00016696 | 0.00016696 | 0.0 | 0.00 Modify | 0.41255 | 0.41255 | 0.41255 | 0.0 | 0.39 Other | | 0.05976 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933532569463, Press = 0.116875310790142 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -16024.545 -16024.545 -16101.042 -16101.042 296.05357 296.05357 36153.161 36153.161 2293.3912 2293.3912 225000 -16026.19 -16026.19 -16102.497 -16102.497 295.31664 295.31664 36153.263 36153.263 2067.2571 2067.2571 Loop time of 103.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.18 | 103.18 | 103.18 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078074 | 0.078074 | 0.078074 | 0.0 | 0.08 Output | 0.00024648 | 0.00024648 | 0.00024648 | 0.0 | 0.00 Modify | 0.40313 | 0.40313 | 0.40313 | 0.0 | 0.39 Other | | 0.05886 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.929764930215, Press = 0.14428926459166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -16026.19 -16026.19 -16102.497 -16102.497 295.31664 295.31664 36153.263 36153.263 2067.2571 2067.2571 226000 -16028.796 -16028.796 -16104.981 -16104.981 294.84579 294.84579 36171.749 36171.749 866.59298 866.59298 Loop time of 104.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.125 hours/ns, 9.537 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.31 | 104.31 | 104.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077212 | 0.077212 | 0.077212 | 0.0 | 0.07 Output | 0.00016699 | 0.00016699 | 0.00016699 | 0.0 | 0.00 Modify | 0.40402 | 0.40402 | 0.40402 | 0.0 | 0.39 Other | | 0.05909 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.926015579331, Press = 0.127444049092682 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -16028.796 -16028.796 -16104.981 -16104.981 294.84579 294.84579 36171.749 36171.749 866.59298 866.59298 227000 -16024.479 -16024.479 -16100.813 -16100.813 295.41826 295.41826 36178.56 36178.56 944.31431 944.31431 Loop time of 105.85 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.403 hours/ns, 9.447 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.3 | 105.3 | 105.3 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078761 | 0.078761 | 0.078761 | 0.0 | 0.07 Output | 0.00026345 | 0.00026345 | 0.00026345 | 0.0 | 0.00 Modify | 0.41251 | 0.41251 | 0.41251 | 0.0 | 0.39 Other | | 0.05931 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.935224934337, Press = 0.0752696615361036 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -16024.479 -16024.479 -16100.813 -16100.813 295.41826 295.41826 36178.56 36178.56 944.31431 944.31431 228000 -16027.185 -16027.185 -16102.975 -16102.975 293.3169 293.3169 36181.231 36181.231 547.02263 547.02263 Loop time of 106.983 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.717 hours/ns, 9.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.42 | 106.42 | 106.42 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079213 | 0.079213 | 0.079213 | 0.0 | 0.07 Output | 0.00016608 | 0.00016608 | 0.00016608 | 0.0 | 0.00 Modify | 0.42021 | 0.42021 | 0.42021 | 0.0 | 0.39 Other | | 0.06027 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.943804797604, Press = 0.0995758259023895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -16027.185 -16027.185 -16102.975 -16102.975 293.3169 293.3169 36181.231 36181.231 547.02263 547.02263 229000 -16026.49 -16026.49 -16101.208 -16101.208 289.16861 289.16861 36168.688 36168.688 1342.7303 1342.7303 Loop time of 108.329 on 1 procs for 1000 steps with 2000 atoms Performance: 0.798 ns/day, 30.091 hours/ns, 9.231 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.76 | 107.76 | 107.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080512 | 0.080512 | 0.080512 | 0.0 | 0.07 Output | 0.00016607 | 0.00016607 | 0.00016607 | 0.0 | 0.00 Modify | 0.42778 | 0.42778 | 0.42778 | 0.0 | 0.39 Other | | 0.06018 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947026595747, Press = 0.171010911161775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -16026.49 -16026.49 -16101.208 -16101.208 289.16861 289.16861 36168.688 36168.688 1342.7303 1342.7303 230000 -16023.169 -16023.169 -16097.408 -16097.408 287.31312 287.31312 36129.702 36129.702 3697.3293 3697.3293 Loop time of 107.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.740 hours/ns, 9.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.5 | 106.5 | 106.5 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079983 | 0.079983 | 0.079983 | 0.0 | 0.07 Output | 0.00025614 | 0.00025614 | 0.00025614 | 0.0 | 0.00 Modify | 0.4194 | 0.4194 | 0.4194 | 0.0 | 0.39 Other | | 0.06042 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.947799597446, Press = 0.21456453883127 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -16023.169 -16023.169 -16097.408 -16097.408 287.31312 287.31312 36129.702 36129.702 3697.3293 3697.3293 231000 -16027.542 -16027.542 -16104.942 -16104.942 299.54343 299.54343 36162.858 36162.858 1244.6113 1244.6113 Loop time of 107.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.807 ns/day, 29.753 hours/ns, 9.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.55 | 106.55 | 106.55 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079586 | 0.079586 | 0.079586 | 0.0 | 0.07 Output | 0.00016815 | 0.00016815 | 0.00016815 | 0.0 | 0.00 Modify | 0.41946 | 0.41946 | 0.41946 | 0.0 | 0.39 Other | | 0.06024 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988 Neighbor list builds = 0 Dangerous builds = 0 36191.4172364383 LAMMPS calculation completed