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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5168277961 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_179158257180_002#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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.0849 -8499.0849 -8580 -8580 313.15 313.15 23483.517 23483.517 3680.3383 3680.3383 1000 -8414.062 -8414.062 -8492.0255 -8492.0255 301.72682 301.72682 23708.302 23708.302 2542.4029 2542.4029 Loop time of 140.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.614 ns/day, 39.093 hours/ns, 7.106 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 | 140.22 | 140.22 | 140.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097817 | 0.097817 | 0.097817 | 0.0 | 0.07 Output | 0.00021349 | 0.00021349 | 0.00021349 | 0.0 | 0.00 Modify | 0.35348 | 0.35348 | 0.35348 | 0.0 | 0.25 Other | | 0.0607 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.062 -8414.062 -8492.0255 -8492.0255 301.72682 301.72682 23708.302 23708.302 2542.4029 2542.4029 2000 -8414.7194 -8414.7194 -8495.0452 -8495.0452 310.86924 310.86924 23746.308 23746.308 -482.38476 -482.38476 Loop time of 143.125 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.757 hours/ns, 6.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.64 | 142.64 | 142.64 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092794 | 0.092794 | 0.092794 | 0.0 | 0.06 Output | 0.00021263 | 0.00021263 | 0.00021263 | 0.0 | 0.00 Modify | 0.3355 | 0.3355 | 0.3355 | 0.0 | 0.23 Other | | 0.05847 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8414.7194 -8414.7194 -8495.0452 -8495.0452 310.86924 310.86924 23746.308 23746.308 -482.38476 -482.38476 3000 -8416.0069 -8416.0069 -8490.7018 -8490.7018 289.07702 289.07702 23753.35 23753.35 -578.65126 -578.65126 Loop time of 143.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.903 hours/ns, 6.961 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 | 143.16 | 143.16 | 143.16 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093125 | 0.093125 | 0.093125 | 0.0 | 0.06 Output | 0.00021021 | 0.00021021 | 0.00021021 | 0.0 | 0.00 Modify | 0.33582 | 0.33582 | 0.33582 | 0.0 | 0.23 Other | | 0.05893 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.0069 -8416.0069 -8490.7018 -8490.7018 289.07702 289.07702 23753.35 23753.35 -578.65126 -578.65126 4000 -8413.6593 -8413.6593 -8496.6671 -8496.6671 321.249 321.249 23743.726 23743.726 -533.69721 -533.69721 Loop time of 143.518 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.866 hours/ns, 6.968 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 | 143.03 | 143.03 | 143.03 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093177 | 0.093177 | 0.093177 | 0.0 | 0.06 Output | 0.00024375 | 0.00024375 | 0.00024375 | 0.0 | 0.00 Modify | 0.33543 | 0.33543 | 0.33543 | 0.0 | 0.23 Other | | 0.05926 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8413.6593 -8413.6593 -8496.6671 -8496.6671 321.249 321.249 23743.726 23743.726 -533.69721 -533.69721 5000 -8415.9571 -8415.9571 -8498.1066 -8498.1066 317.92724 317.92724 23721.375 23721.375 911.04446 911.04446 Loop time of 143.537 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.872 hours/ns, 6.967 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 | 143.05 | 143.05 | 143.05 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092726 | 0.092726 | 0.092726 | 0.0 | 0.06 Output | 0.00016745 | 0.00016745 | 0.00016745 | 0.0 | 0.00 Modify | 0.33734 | 0.33734 | 0.33734 | 0.0 | 0.24 Other | | 0.0596 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.069165072102, Press = 1174.45647265193 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8415.9571 -8415.9571 -8498.1066 -8498.1066 317.92724 317.92724 23721.375 23721.375 911.04446 911.04446 6000 -8413.7763 -8413.7763 -8498.326 -8498.326 327.21613 327.21613 23685.076 23685.076 3615.8594 3615.8594 Loop time of 143.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.782 hours/ns, 6.983 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 | 142.71 | 142.71 | 142.71 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093441 | 0.093441 | 0.093441 | 0.0 | 0.07 Output | 0.00017126 | 0.00017126 | 0.00017126 | 0.0 | 0.00 Modify | 0.355 | 0.355 | 0.355 | 0.0 | 0.25 Other | | 0.05846 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128046 ave 128046 max 128046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128046 Ave neighs/atom = 64.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.959595069822, Press = 91.8072388357307 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8413.7763 -8413.7763 -8498.326 -8498.326 327.21613 327.21613 23685.076 23685.076 3615.8594 3615.8594 7000 -8418.4177 -8418.4177 -8499.41 -8499.41 313.44883 313.44883 23710.651 23710.651 1369.6543 1369.6543 Loop time of 143.274 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.798 hours/ns, 6.980 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 | 142.77 | 142.77 | 142.77 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093317 | 0.093317 | 0.093317 | 0.0 | 0.07 Output | 0.00016919 | 0.00016919 | 0.00016919 | 0.0 | 0.00 Modify | 0.35449 | 0.35449 | 0.35449 | 0.0 | 0.25 Other | | 0.05862 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.671257122998, Press = 15.1596222859904 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.4177 -8418.4177 -8499.41 -8499.41 313.44883 313.44883 23710.651 23710.651 1369.6543 1369.6543 8000 -8414.3589 -8414.3589 -8495.3885 -8495.3885 313.59303 313.59303 23736.073 23736.073 185.3391 185.3391 Loop time of 143.155 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.765 hours/ns, 6.985 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.65 | 142.65 | 142.65 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094207 | 0.094207 | 0.094207 | 0.0 | 0.07 Output | 0.0001702 | 0.0001702 | 0.0001702 | 0.0 | 0.00 Modify | 0.35633 | 0.35633 | 0.35633 | 0.0 | 0.25 Other | | 0.05858 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.319776023706, Press = 9.41198435897028 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8414.3589 -8414.3589 -8495.3885 -8495.3885 313.59303 313.59303 23736.073 23736.073 185.3391 185.3391 9000 -8416.352 -8416.352 -8494.43 -8494.43 302.16987 302.16987 23743.61 23743.61 -280.05821 -280.05821 Loop time of 143.633 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.898 hours/ns, 6.962 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.12 | 143.12 | 143.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093907 | 0.093907 | 0.093907 | 0.0 | 0.07 Output | 0.00016927 | 0.00016927 | 0.00016927 | 0.0 | 0.00 Modify | 0.35573 | 0.35573 | 0.35573 | 0.0 | 0.25 Other | | 0.05916 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128036 ave 128036 max 128036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128036 Ave neighs/atom = 64.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.618545780351, Press = 8.26579509205349 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8416.352 -8416.352 -8494.43 -8494.43 302.16987 302.16987 23743.61 23743.61 -280.05821 -280.05821 10000 -8412.7379 -8412.7379 -8494.8522 -8494.8522 317.7907 317.7907 23757.258 23757.258 -1184.3877 -1184.3877 Loop time of 143.739 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.928 hours/ns, 6.957 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 | 143.23 | 143.23 | 143.23 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093533 | 0.093533 | 0.093533 | 0.0 | 0.07 Output | 0.00020012 | 0.00020012 | 0.00020012 | 0.0 | 0.00 Modify | 0.35624 | 0.35624 | 0.35624 | 0.0 | 0.25 Other | | 0.05933 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.362882520185, Press = 7.88017509054711 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8412.7379 -8412.7379 -8494.8522 -8494.8522 317.7907 317.7907 23757.258 23757.258 -1184.3877 -1184.3877 11000 -8414.8368 -8414.8368 -8496.1028 -8496.1028 314.50802 314.50802 23766.434 23766.434 -1970.8886 -1970.8886 Loop time of 143.848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.958 hours/ns, 6.952 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 | 143.34 | 143.34 | 143.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093757 | 0.093757 | 0.093757 | 0.0 | 0.07 Output | 0.00017192 | 0.00017192 | 0.00017192 | 0.0 | 0.00 Modify | 0.35656 | 0.35656 | 0.35656 | 0.0 | 0.25 Other | | 0.05883 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.742956277328, Press = 7.54623910517724 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8414.8368 -8414.8368 -8496.1028 -8496.1028 314.50802 314.50802 23766.434 23766.434 -1970.8886 -1970.8886 12000 -8414.4914 -8414.4914 -8496.1106 -8496.1106 315.87491 315.87491 23766.456 23766.456 -1917.1046 -1917.1046 Loop time of 146.659 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.739 hours/ns, 6.819 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.13 | 146.13 | 146.13 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09789 | 0.09789 | 0.09789 | 0.0 | 0.07 Output | 0.00021523 | 0.00021523 | 0.00021523 | 0.0 | 0.00 Modify | 0.37037 | 0.37037 | 0.37037 | 0.0 | 0.25 Other | | 0.05897 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128014 ave 128014 max 128014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128014 Ave neighs/atom = 64.007 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.412717502566, Press = 12.4544668882844 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8414.4914 -8414.4914 -8496.1106 -8496.1106 315.87491 315.87491 23766.456 23766.456 -1917.1046 -1917.1046 13000 -8412.4545 -8412.4545 -8494.2157 -8494.2157 316.42424 316.42424 23752.086 23752.086 -695.94211 -695.94211 Loop time of 155.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.146 hours/ns, 6.438 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 | 154.75 | 154.75 | 154.75 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10255 | 0.10255 | 0.10255 | 0.0 | 0.07 Output | 0.00016689 | 0.00016689 | 0.00016689 | 0.0 | 0.00 Modify | 0.40669 | 0.40669 | 0.40669 | 0.0 | 0.26 Other | | 0.06283 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128020 ave 128020 max 128020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128020 Ave neighs/atom = 64.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.523930696363, Press = 14.3090457162474 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8412.4545 -8412.4545 -8494.2157 -8494.2157 316.42424 316.42424 23752.086 23752.086 -695.94211 -695.94211 14000 -8416.1103 -8416.1103 -8497.9154 -8497.9154 316.59443 316.59443 23717.477 23717.477 1057.8702 1057.8702 Loop time of 143.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.806 hours/ns, 6.978 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 | 142.79 | 142.79 | 142.79 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094139 | 0.094139 | 0.094139 | 0.0 | 0.07 Output | 0.00044425 | 0.00044425 | 0.00044425 | 0.0 | 0.00 Modify | 0.35603 | 0.35603 | 0.35603 | 0.0 | 0.25 Other | | 0.05943 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.734715886853, Press = 12.3113701947516 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8416.1103 -8416.1103 -8497.9154 -8497.9154 316.59443 316.59443 23717.477 23717.477 1057.8702 1057.8702 15000 -8412.3635 -8412.3635 -8494.0267 -8494.0267 316.045 316.045 23724.946 23724.946 1279.684 1279.684 Loop time of 143.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.859 hours/ns, 6.969 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.98 | 142.98 | 142.98 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092924 | 0.092924 | 0.092924 | 0.0 | 0.06 Output | 0.00017004 | 0.00017004 | 0.00017004 | 0.0 | 0.00 Modify | 0.35699 | 0.35699 | 0.35699 | 0.0 | 0.25 Other | | 0.05932 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.683347546046, Press = 6.31465811150679 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8412.3635 -8412.3635 -8494.0267 -8494.0267 316.045 316.045 23724.946 23724.946 1279.684 1279.684 16000 -8417.5689 -8417.5689 -8496.2893 -8496.2893 304.65612 304.65612 23726.209 23726.209 800.78148 800.78148 Loop time of 143.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.933 hours/ns, 6.956 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 | 143.25 | 143.25 | 143.25 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093875 | 0.093875 | 0.093875 | 0.0 | 0.07 Output | 0.00016974 | 0.00016974 | 0.00016974 | 0.0 | 0.00 Modify | 0.35589 | 0.35589 | 0.35589 | 0.0 | 0.25 Other | | 0.05977 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.795033353463, Press = 3.55792613844976 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8417.5689 -8417.5689 -8496.2893 -8496.2893 304.65612 304.65612 23726.209 23726.209 800.78148 800.78148 17000 -8409.6336 -8409.6336 -8494.9123 -8494.9123 330.03765 330.03765 23741.734 23741.734 129.59762 129.59762 Loop time of 143.524 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.868 hours/ns, 6.967 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 | 143.01 | 143.01 | 143.01 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093928 | 0.093928 | 0.093928 | 0.0 | 0.07 Output | 0.00016881 | 0.00016881 | 0.00016881 | 0.0 | 0.00 Modify | 0.3565 | 0.3565 | 0.3565 | 0.0 | 0.25 Other | | 0.05943 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919771600791, Press = 2.70708742243572 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8409.6336 -8409.6336 -8494.9123 -8494.9123 330.03765 330.03765 23741.734 23741.734 129.59762 129.59762 18000 -8415.4947 -8415.4947 -8496.8207 -8496.8207 314.74037 314.74037 23734.591 23734.591 40.317552 40.317552 Loop time of 143.788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.941 hours/ns, 6.955 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.28 | 143.28 | 143.28 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093344 | 0.093344 | 0.093344 | 0.0 | 0.06 Output | 0.00016881 | 0.00016881 | 0.00016881 | 0.0 | 0.00 Modify | 0.35711 | 0.35711 | 0.35711 | 0.0 | 0.25 Other | | 0.05912 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.075329803485, Press = 1.16072379981415 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8415.4947 -8415.4947 -8496.8207 -8496.8207 314.74037 314.74037 23734.591 23734.591 40.317552 40.317552 19000 -8413.6359 -8413.6359 -8493.6294 -8493.6294 309.58298 309.58298 23758.518 23758.518 -1185.3901 -1185.3901 Loop time of 143.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.973 hours/ns, 6.949 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.39 | 143.39 | 143.39 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093921 | 0.093921 | 0.093921 | 0.0 | 0.07 Output | 0.00020125 | 0.00020125 | 0.00020125 | 0.0 | 0.00 Modify | 0.35592 | 0.35592 | 0.35592 | 0.0 | 0.25 Other | | 0.05963 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.260369181032, Press = -3.35552435137282 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8413.6359 -8413.6359 -8493.6294 -8493.6294 309.58298 309.58298 23758.518 23758.518 -1185.3901 -1185.3901 20000 -8413.4579 -8413.4579 -8495.293 -8495.293 316.71036 316.71036 23779.025 23779.025 -2878.2664 -2878.2664 Loop time of 143.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.946 hours/ns, 6.954 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 | 143.3 | 143.3 | 143.3 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093246 | 0.093246 | 0.093246 | 0.0 | 0.06 Output | 0.00020455 | 0.00020455 | 0.00020455 | 0.0 | 0.00 Modify | 0.35689 | 0.35689 | 0.35689 | 0.0 | 0.25 Other | | 0.05961 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.213754960111, Press = -0.422929055173351 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8413.4579 -8413.4579 -8495.293 -8495.293 316.71036 316.71036 23779.025 23779.025 -2878.2664 -2878.2664 21000 -8414.394 -8414.394 -8496.0341 -8496.0341 315.95564 315.95564 23772.484 23772.484 -2513.4077 -2513.4077 Loop time of 143.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.957 hours/ns, 6.952 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.34 | 143.34 | 143.34 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093904 | 0.093904 | 0.093904 | 0.0 | 0.07 Output | 0.00016771 | 0.00016771 | 0.00016771 | 0.0 | 0.00 Modify | 0.35642 | 0.35642 | 0.35642 | 0.0 | 0.25 Other | | 0.05925 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128062 ave 128062 max 128062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128062 Ave neighs/atom = 64.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.109243397716, Press = 3.04625609191943 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8414.394 -8414.394 -8496.0341 -8496.0341 315.95564 315.95564 23772.484 23772.484 -2513.4077 -2513.4077 22000 -8411.1629 -8411.1629 -8494.6178 -8494.6178 322.97912 322.97912 23758.496 23758.496 -1140.2038 -1140.2038 Loop time of 143.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.853 hours/ns, 6.970 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 | 142.96 | 142.96 | 142.96 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093284 | 0.093284 | 0.093284 | 0.0 | 0.07 Output | 0.00016711 | 0.00016711 | 0.00016711 | 0.0 | 0.00 Modify | 0.35676 | 0.35676 | 0.35676 | 0.0 | 0.25 Other | | 0.05939 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.063780839924, Press = 4.21733247121286 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8411.1629 -8411.1629 -8494.6178 -8494.6178 322.97912 322.97912 23758.496 23758.496 -1140.2038 -1140.2038 23000 -8416.5374 -8416.5374 -8495.7087 -8495.7087 306.40119 306.40119 23734.341 23734.341 232.6042 232.6042 Loop time of 143.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 39.969 hours/ns, 6.950 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.38 | 143.38 | 143.38 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093546 | 0.093546 | 0.093546 | 0.0 | 0.07 Output | 0.00016773 | 0.00016773 | 0.00016773 | 0.0 | 0.00 Modify | 0.35573 | 0.35573 | 0.35573 | 0.0 | 0.25 Other | | 0.05984 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128030 ave 128030 max 128030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128030 Ave neighs/atom = 64.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.234275238711, Press = 3.60774590182051 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8416.5374 -8416.5374 -8495.7087 -8495.7087 306.40119 306.40119 23734.341 23734.341 232.6042 232.6042 24000 -8413.5464 -8413.5464 -8494.5086 -8494.5086 313.33228 313.33228 23732.554 23732.554 780.11547 780.11547 Loop time of 143.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.917 hours/ns, 6.959 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 | 143.19 | 143.19 | 143.19 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093021 | 0.093021 | 0.093021 | 0.0 | 0.06 Output | 0.00020675 | 0.00020675 | 0.00020675 | 0.0 | 0.00 Modify | 0.35708 | 0.35708 | 0.35708 | 0.0 | 0.25 Other | | 0.06001 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128074 ave 128074 max 128074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128074 Ave neighs/atom = 64.037 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263422294115, Press = 3.02325641972342 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8413.5464 -8413.5464 -8494.5086 -8494.5086 313.33228 313.33228 23732.554 23732.554 780.11547 780.11547 25000 -8413.4001 -8413.4001 -8495.6883 -8495.6883 318.46374 318.46374 23722.718 23722.718 1207.399 1207.399 Loop time of 143.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.892 hours/ns, 6.963 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 | 143.1 | 143.1 | 143.1 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093648 | 0.093648 | 0.093648 | 0.0 | 0.07 Output | 0.00016953 | 0.00016953 | 0.00016953 | 0.0 | 0.00 Modify | 0.35642 | 0.35642 | 0.35642 | 0.0 | 0.25 Other | | 0.05937 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128042 ave 128042 max 128042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128042 Ave neighs/atom = 64.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.216942468931, Press = 2.88286891550431 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8413.4001 -8413.4001 -8495.6883 -8495.6883 318.46374 318.46374 23722.718 23722.718 1207.399 1207.399 26000 -8416.4206 -8416.4206 -8494.3659 -8494.3659 301.65629 301.65629 23698.022 23698.022 3036.249 3036.249 Loop time of 143.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.922 hours/ns, 6.958 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 | 143.21 | 143.21 | 143.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093516 | 0.093516 | 0.093516 | 0.0 | 0.07 Output | 0.0002091 | 0.0002091 | 0.0002091 | 0.0 | 0.00 Modify | 0.35701 | 0.35701 | 0.35701 | 0.0 | 0.25 Other | | 0.05932 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.295744006415, Press = 0.722640423711884 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8416.4206 -8416.4206 -8494.3659 -8494.3659 301.65629 301.65629 23698.022 23698.022 3036.249 3036.249 27000 -8411.2638 -8411.2638 -8493.7202 -8493.7202 319.11476 319.11476 23722.148 23722.148 1674.7917 1674.7917 Loop time of 143.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.903 hours/ns, 6.961 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 | 143.14 | 143.14 | 143.14 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093788 | 0.093788 | 0.093788 | 0.0 | 0.07 Output | 0.0001704 | 0.0001704 | 0.0001704 | 0.0 | 0.00 Modify | 0.35666 | 0.35666 | 0.35666 | 0.0 | 0.25 Other | | 0.05963 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128048 ave 128048 max 128048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128048 Ave neighs/atom = 64.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.267837019969, Press = -1.82261628429298 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8411.2638 -8411.2638 -8493.7202 -8493.7202 319.11476 319.11476 23722.148 23722.148 1674.7917 1674.7917 28000 -8415.0228 -8415.0228 -8495.1756 -8495.1756 310.19955 310.19955 23748.592 23748.592 -600.05859 -600.05859 Loop time of 143.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.822 hours/ns, 6.975 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 | 142.85 | 142.85 | 142.85 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093852 | 0.093852 | 0.093852 | 0.0 | 0.07 Output | 0.00021574 | 0.00021574 | 0.00021574 | 0.0 | 0.00 Modify | 0.35689 | 0.35689 | 0.35689 | 0.0 | 0.25 Other | | 0.05981 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128034 ave 128034 max 128034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128034 Ave neighs/atom = 64.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378084183372, Press = -0.795205103646353 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8415.0228 -8415.0228 -8495.1756 -8495.1756 310.19955 310.19955 23748.592 23748.592 -600.05859 -600.05859 29000 -8415.6816 -8415.6816 -8495.4814 -8495.4814 308.83354 308.83354 23759.467 23759.467 -1497.2924 -1497.2924 Loop time of 145.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.596 ns/day, 40.284 hours/ns, 6.895 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 | 144.51 | 144.51 | 144.51 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094873 | 0.094873 | 0.094873 | 0.0 | 0.07 Output | 0.00016856 | 0.00016856 | 0.00016856 | 0.0 | 0.00 Modify | 0.36142 | 0.36142 | 0.36142 | 0.0 | 0.25 Other | | 0.05956 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.326769951629, Press = 1.64827335475002 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8415.6816 -8415.6816 -8495.4814 -8495.4814 308.83354 308.83354 23759.467 23759.467 -1497.2924 -1497.2924 30000 -8415.5383 -8415.5383 -8496.4015 -8496.4015 312.94892 312.94892 23749.047 23749.047 -812.16295 -812.16295 Loop time of 143.424 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.840 hours/ns, 6.972 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 | 142.91 | 142.91 | 142.91 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093533 | 0.093533 | 0.093533 | 0.0 | 0.07 Output | 0.00016965 | 0.00016965 | 0.00016965 | 0.0 | 0.00 Modify | 0.3574 | 0.3574 | 0.3574 | 0.0 | 0.25 Other | | 0.05967 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263430362704, Press = 2.93341426894394 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8415.5383 -8415.5383 -8496.4015 -8496.4015 312.94892 312.94892 23749.047 23749.047 -812.16295 -812.16295 31000 -8415.9645 -8415.9645 -8496.1912 -8496.1912 310.48544 310.48544 23735.601 23735.601 148.32011 148.32011 Loop time of 143.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.875 hours/ns, 6.966 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 | 143.04 | 143.04 | 143.04 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094341 | 0.094341 | 0.094341 | 0.0 | 0.07 Output | 0.00016887 | 0.00016887 | 0.00016887 | 0.0 | 0.00 Modify | 0.35746 | 0.35746 | 0.35746 | 0.0 | 0.25 Other | | 0.05977 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.148138523092, Press = 3.62801152729899 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8415.9645 -8415.9645 -8496.1912 -8496.1912 310.48544 310.48544 23735.601 23735.601 148.32011 148.32011 32000 -8412.7428 -8412.7428 -8494.3745 -8494.3745 315.92291 315.92291 23713.908 23713.908 2129.5383 2129.5383 Loop time of 144.831 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.231 hours/ns, 6.905 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 | 144.32 | 144.32 | 144.32 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094902 | 0.094902 | 0.094902 | 0.0 | 0.07 Output | 0.00016734 | 0.00016734 | 0.00016734 | 0.0 | 0.00 Modify | 0.35912 | 0.35912 | 0.35912 | 0.0 | 0.25 Other | | 0.06037 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.026586309362, Press = 3.36217097588185 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8412.7428 -8412.7428 -8494.3745 -8494.3745 315.92291 315.92291 23713.908 23713.908 2129.5383 2129.5383 33000 -8417.5321 -8417.5321 -8497.2693 -8497.2693 308.59113 308.59113 23684.987 23684.987 3534.6346 3534.6346 Loop time of 143.735 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 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 | 143.22 | 143.22 | 143.22 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094301 | 0.094301 | 0.094301 | 0.0 | 0.07 Output | 0.0001686 | 0.0001686 | 0.0001686 | 0.0 | 0.00 Modify | 0.35717 | 0.35717 | 0.35717 | 0.0 | 0.25 Other | | 0.0598 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128068 ave 128068 max 128068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128068 Ave neighs/atom = 64.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.011370379496, Press = 1.37233874819548 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8417.5321 -8417.5321 -8497.2693 -8497.2693 308.59113 308.59113 23684.987 23684.987 3534.6346 3534.6346 34000 -8414.0144 -8414.0144 -8496.7981 -8496.7981 320.38122 320.38122 23723.403 23723.403 974.64838 974.64838 Loop time of 145.536 on 1 procs for 1000 steps with 2000 atoms Performance: 0.594 ns/day, 40.427 hours/ns, 6.871 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 | 145.02 | 145.02 | 145.02 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095127 | 0.095127 | 0.095127 | 0.0 | 0.07 Output | 0.00021849 | 0.00021849 | 0.00021849 | 0.0 | 0.00 Modify | 0.36149 | 0.36149 | 0.36149 | 0.0 | 0.25 Other | | 0.06034 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.020882174165, Press = 0.261556324696758 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 = 10 10 10 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 : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8414.0144 -8414.0144 -8496.7981 -8496.7981 320.38122 320.38122 23723.403 23723.403 974.64838 974.64838 35000 -8417.0636 -8417.0636 -8496.1928 -8496.1928 306.23802 306.23802 23737.018 23737.018 -25.670771 -25.670771 Loop time of 143.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.926 hours/ns, 6.957 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 | 143.22 | 143.22 | 143.22 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093584 | 0.093584 | 0.093584 | 0.0 | 0.07 Output | 0.0001667 | 0.0001667 | 0.0001667 | 0.0 | 0.00 Modify | 0.35534 | 0.35534 | 0.35534 | 0.0 | 0.25 Other | | 0.05961 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128060 ave 128060 max 128060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128060 Ave neighs/atom = 64.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.033095561822, Press = 1.0006902231955 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8417.0636 -8417.0636 -8496.1928 -8496.1928 306.23802 306.23802 23737.018 23737.018 -25.670771 -25.670771 36000 -8414.2705 -8414.2705 -8495.0091 -8495.0091 312.46686 312.46686 23742.861 23742.861 -141.10401 -141.10401 Loop time of 143.878 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.966 hours/ns, 6.950 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 | 143.37 | 143.37 | 143.37 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09373 | 0.09373 | 0.09373 | 0.0 | 0.07 Output | 0.00016812 | 0.00016812 | 0.00016812 | 0.0 | 0.00 Modify | 0.35539 | 0.35539 | 0.35539 | 0.0 | 0.25 Other | | 0.0604 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128032 ave 128032 max 128032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128032 Ave neighs/atom = 64.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.022768036092, Press = 1.14347405090484 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8414.2705 -8414.2705 -8495.0091 -8495.0091 312.46686 312.46686 23742.861 23742.861 -141.10401 -141.10401 37000 -8417.7807 -8417.7807 -8497.175 -8497.175 307.26392 307.26392 23741.571 23741.571 -538.29338 -538.29338 Loop time of 143.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.903 hours/ns, 6.961 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 | 143.14 | 143.14 | 143.14 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093666 | 0.093666 | 0.093666 | 0.0 | 0.07 Output | 0.00016794 | 0.00016794 | 0.00016794 | 0.0 | 0.00 Modify | 0.35487 | 0.35487 | 0.35487 | 0.0 | 0.25 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128044 ave 128044 max 128044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128044 Ave neighs/atom = 64.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.935040388012, Press = 1.37742555433158 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8417.7807 -8417.7807 -8497.175 -8497.175 307.26392 307.26392 23741.571 23741.571 -538.29338 -538.29338 38000 -8415.5505 -8415.5505 -8495.7258 -8495.7258 310.28663 310.28663 23737.288 23737.288 91.021019 91.021019 Loop time of 143.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.961 hours/ns, 6.951 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 | 143.35 | 143.35 | 143.35 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093933 | 0.093933 | 0.093933 | 0.0 | 0.07 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.35547 | 0.35547 | 0.35547 | 0.0 | 0.25 Other | | 0.05955 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.972308492674, Press = 2.08842325190568 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8415.5505 -8415.5505 -8495.7258 -8495.7258 310.28663 310.28663 23737.288 23737.288 91.021019 91.021019 39000 -8417.8357 -8417.8357 -8496.1108 -8496.1108 302.93269 302.93269 23723.573 23723.573 1005.3156 1005.3156 Loop time of 143.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.856 hours/ns, 6.970 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 | 142.97 | 142.97 | 142.97 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093312 | 0.093312 | 0.093312 | 0.0 | 0.07 Output | 0.00016789 | 0.00016789 | 0.00016789 | 0.0 | 0.00 Modify | 0.3546 | 0.3546 | 0.3546 | 0.0 | 0.25 Other | | 0.05965 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.993619442691, Press = 2.27655258062873 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8417.8357 -8417.8357 -8496.1108 -8496.1108 302.93269 302.93269 23723.573 23723.573 1005.3156 1005.3156 40000 -8414.3539 -8414.3539 -8497.079 -8497.079 320.15438 320.15438 23702.887 23702.887 2349.5198 2349.5198 Loop time of 143.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.806 hours/ns, 6.978 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 | 142.79 | 142.79 | 142.79 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093644 | 0.093644 | 0.093644 | 0.0 | 0.07 Output | 0.00020763 | 0.00020763 | 0.00020763 | 0.0 | 0.00 Modify | 0.35526 | 0.35526 | 0.35526 | 0.0 | 0.25 Other | | 0.05922 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.008855998333, Press = 2.16160424033361 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8414.3539 -8414.3539 -8497.079 -8497.079 320.15438 320.15438 23702.887 23702.887 2349.5198 2349.5198 41000 -8414.6429 -8414.6429 -8495.5971 -8495.5971 313.30104 313.30104 23687.345 23687.345 3759.416 3759.416 Loop time of 143.805 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.946 hours/ns, 6.954 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 | 143.3 | 143.3 | 143.3 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093715 | 0.093715 | 0.093715 | 0.0 | 0.07 Output | 0.00016732 | 0.00016732 | 0.00016732 | 0.0 | 0.00 Modify | 0.35501 | 0.35501 | 0.35501 | 0.0 | 0.25 Other | | 0.05972 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128096 ave 128096 max 128096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128096 Ave neighs/atom = 64.048 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01175562035, Press = 0.737898457738949 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8414.6429 -8414.6429 -8495.5971 -8495.5971 313.30104 313.30104 23687.345 23687.345 3759.416 3759.416 42000 -8416.6415 -8416.6415 -8496.3337 -8496.3337 308.41725 308.41725 23711.608 23711.608 1810.9741 1810.9741 Loop time of 143.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.829 hours/ns, 6.974 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 | 142.88 | 142.88 | 142.88 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094035 | 0.094035 | 0.094035 | 0.0 | 0.07 Output | 0.00016867 | 0.00016867 | 0.00016867 | 0.0 | 0.00 Modify | 0.35464 | 0.35464 | 0.35464 | 0.0 | 0.25 Other | | 0.05992 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128052 ave 128052 max 128052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128052 Ave neighs/atom = 64.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.004912618947, Press = -0.24850612964231 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8416.6415 -8416.6415 -8496.3337 -8496.3337 308.41725 308.41725 23711.608 23711.608 1810.9741 1810.9741 43000 -8415.1517 -8415.1517 -8498.3668 -8498.3668 322.05116 322.05116 23738.974 23738.974 -373.02621 -373.02621 Loop time of 143.309 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.808 hours/ns, 6.978 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 | 142.8 | 142.8 | 142.8 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093052 | 0.093052 | 0.093052 | 0.0 | 0.06 Output | 0.0001682 | 0.0001682 | 0.0001682 | 0.0 | 0.00 Modify | 0.35398 | 0.35398 | 0.35398 | 0.0 | 0.25 Other | | 0.06032 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.910686366074, Press = -0.0772677734724221 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8415.1517 -8415.1517 -8498.3668 -8498.3668 322.05116 322.05116 23738.974 23738.974 -373.02621 -373.02621 44000 -8413.3128 -8413.3128 -8495.5482 -8495.5482 318.25966 318.25966 23755.693 23755.693 -1091.4346 -1091.4346 Loop time of 143.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.797 hours/ns, 6.980 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 | 142.76 | 142.76 | 142.76 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093579 | 0.093579 | 0.093579 | 0.0 | 0.07 Output | 0.00016781 | 0.00016781 | 0.00016781 | 0.0 | 0.00 Modify | 0.35574 | 0.35574 | 0.35574 | 0.0 | 0.25 Other | | 0.05996 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128038 ave 128038 max 128038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128038 Ave neighs/atom = 64.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.930299016095, Press = 0.0033460703593817 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8413.3128 -8413.3128 -8495.5482 -8495.5482 318.25966 318.25966 23755.693 23755.693 -1091.4346 -1091.4346 45000 -8414.674 -8414.674 -8496.7367 -8496.7367 317.5912 317.5912 23766.1 23766.1 -2095.6372 -2095.6372 Loop time of 143.471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.853 hours/ns, 6.970 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 | 142.96 | 142.96 | 142.96 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093471 | 0.093471 | 0.093471 | 0.0 | 0.07 Output | 0.000169 | 0.000169 | 0.000169 | 0.0 | 0.00 Modify | 0.35608 | 0.35608 | 0.35608 | 0.0 | 0.25 Other | | 0.05948 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128082 ave 128082 max 128082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128082 Ave neighs/atom = 64.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.953904591497, Press = 1.03077626376375 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8414.674 -8414.674 -8496.7367 -8496.7367 317.5912 317.5912 23766.1 23766.1 -2095.6372 -2095.6372 46000 -8411.4253 -8411.4253 -8493.2309 -8493.2309 316.59624 316.59624 23797.611 23797.611 -3587.1962 -3587.1962 Loop time of 143.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.923 hours/ns, 6.958 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 | 143.21 | 143.21 | 143.21 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093915 | 0.093915 | 0.093915 | 0.0 | 0.07 Output | 0.00016882 | 0.00016882 | 0.00016882 | 0.0 | 0.00 Modify | 0.35621 | 0.35621 | 0.35621 | 0.0 | 0.25 Other | | 0.05954 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128066 ave 128066 max 128066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128066 Ave neighs/atom = 64.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.024728470768, Press = 2.59149619522957 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8411.4253 -8411.4253 -8493.2309 -8493.2309 316.59624 316.59624 23797.611 23797.611 -3587.1962 -3587.1962 47000 -8413.8917 -8413.8917 -8495.7049 -8495.7049 316.6256 316.6256 23752.133 23752.133 -843.34983 -843.34983 Loop time of 143.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.837 hours/ns, 6.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.9 | 142.9 | 142.9 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093318 | 0.093318 | 0.093318 | 0.0 | 0.07 Output | 0.0001683 | 0.0001683 | 0.0001683 | 0.0 | 0.00 Modify | 0.35566 | 0.35566 | 0.35566 | 0.0 | 0.25 Other | | 0.05959 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.050070002651, Press = 3.20307515850504 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8413.8917 -8413.8917 -8495.7049 -8495.7049 316.6256 316.6256 23752.133 23752.133 -843.34983 -843.34983 48000 -8417.8627 -8417.8627 -8497.0754 -8497.0754 306.5611 306.5611 23727.104 23727.104 555.81274 555.81274 Loop time of 143.629 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.897 hours/ns, 6.962 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 | 143.12 | 143.12 | 143.12 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094033 | 0.094033 | 0.094033 | 0.0 | 0.07 Output | 0.00020913 | 0.00020913 | 0.00020913 | 0.0 | 0.00 Modify | 0.35474 | 0.35474 | 0.35474 | 0.0 | 0.25 Other | | 0.05937 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128024 ave 128024 max 128024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128024 Ave neighs/atom = 64.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.093375432004, Press = 1.99376513156115 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8417.8627 -8417.8627 -8497.0754 -8497.0754 306.5611 306.5611 23727.104 23727.104 555.81274 555.81274 49000 -8413.6438 -8413.6438 -8496.7426 -8496.7426 321.60077 321.60077 23728.171 23728.171 724.90913 724.90913 Loop time of 143.351 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.820 hours/ns, 6.976 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 | 142.84 | 142.84 | 142.84 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093407 | 0.093407 | 0.093407 | 0.0 | 0.07 Output | 0.00016786 | 0.00016786 | 0.00016786 | 0.0 | 0.00 Modify | 0.35514 | 0.35514 | 0.35514 | 0.0 | 0.25 Other | | 0.05982 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128050 ave 128050 max 128050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128050 Ave neighs/atom = 64.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.062402034449, Press = 1.56317757045427 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8413.6438 -8413.6438 -8496.7426 -8496.7426 321.60077 321.60077 23728.171 23728.171 724.90913 724.90913 50000 -8418.1533 -8418.1533 -8496.4482 -8496.4482 303.00935 303.00935 23712.924 23712.924 1644.2213 1644.2213 Loop time of 143.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.836 hours/ns, 6.973 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.9 | 142.9 | 142.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093977 | 0.093977 | 0.093977 | 0.0 | 0.07 Output | 0.00016708 | 0.00016708 | 0.00016708 | 0.0 | 0.00 Modify | 0.35554 | 0.35554 | 0.35554 | 0.0 | 0.25 Other | | 0.05975 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128040 ave 128040 max 128040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128040 Ave neighs/atom = 64.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.997095283862, Press = 1.03708266287489 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8418.1533 -8418.1533 -8496.4482 -8496.4482 303.00935 303.00935 23712.924 23712.924 1644.2213 1644.2213 51000 -8414.5736 -8414.5736 -8494.7841 -8494.7841 310.42288 310.42288 23691.699 23691.699 3552.0619 3552.0619 Loop time of 143.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.858 hours/ns, 6.969 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 | 142.98 | 142.98 | 142.98 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093415 | 0.093415 | 0.093415 | 0.0 | 0.07 Output | 0.00016772 | 0.00016772 | 0.00016772 | 0.0 | 0.00 Modify | 0.35541 | 0.35541 | 0.35541 | 0.0 | 0.25 Other | | 0.0603 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128056 ave 128056 max 128056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128056 Ave neighs/atom = 64.028 Neighbor list builds = 0 Dangerous builds = 0 23739.4270349933 LAMMPS calculation completed 07015835 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8445.7837 -8445.7837 -8512.8597 -8512.8597 259.59134 259.59134 23661.515 23661.515 1761.9192 1761.9192 52000 -8448.7002 -8448.7002 -8513.2909 -8513.2909 249.97245 249.97245 23734.78 23734.78 -3522.1604 -3522.1604 Loop time of 133.728 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.147 hours/ns, 7.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.22 | 133.22 | 133.22 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093906 | 0.093906 | 0.093906 | 0.0 | 0.07 Output | 0.00051131 | 0.00051131 | 0.00051131 | 0.0 | 0.00 Modify | 0.35635 | 0.35635 | 0.35635 | 0.0 | 0.27 Other | | 0.05888 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000454720996, Press = 0.611744651266984 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8448.7002 -8448.7002 -8513.2909 -8513.2909 249.97245 249.97245 23734.78 23734.78 -3522.1604 -3522.1604 53000 -8444.5465 -8444.5465 -8510.7251 -8510.7251 256.1179 256.1179 23661.102 23661.102 2138.3389 2138.3389 Loop time of 134.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.238 hours/ns, 7.460 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 | 133.55 | 133.55 | 133.55 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093978 | 0.093978 | 0.093978 | 0.0 | 0.07 Output | 0.00016922 | 0.00016922 | 0.00016922 | 0.0 | 0.00 Modify | 0.35515 | 0.35515 | 0.35515 | 0.0 | 0.26 Other | | 0.05927 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.048106510183, Press = 0.407481778091239 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8444.5465 -8444.5465 -8510.7251 -8510.7251 256.1179 256.1179 23661.102 23661.102 2138.3389 2138.3389 54000 -8446.7205 -8446.7205 -8512.9679 -8512.9679 256.38429 256.38429 23701.652 23701.652 -1121.7111 -1121.7111 Loop time of 133.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.646 ns/day, 37.152 hours/ns, 7.477 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 | 133.24 | 133.24 | 133.24 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094113 | 0.094113 | 0.094113 | 0.0 | 0.07 Output | 0.00020904 | 0.00020904 | 0.00020904 | 0.0 | 0.00 Modify | 0.35651 | 0.35651 | 0.35651 | 0.0 | 0.27 Other | | 0.05869 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.065099521048, Press = -0.698426768237146 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8446.7205 -8446.7205 -8512.9679 -8512.9679 256.38429 256.38429 23701.652 23701.652 -1121.7111 -1121.7111 55000 -8449.9475 -8449.9475 -8513.2625 -8513.2625 245.0356 245.0356 23675.277 23675.277 574.24643 574.24643 Loop time of 129.422 on 1 procs for 1000 steps with 2000 atoms Performance: 0.668 ns/day, 35.951 hours/ns, 7.727 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 | 128.92 | 128.92 | 128.92 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09131 | 0.09131 | 0.09131 | 0.0 | 0.07 Output | 0.00015982 | 0.00015982 | 0.00015982 | 0.0 | 0.00 Modify | 0.34769 | 0.34769 | 0.34769 | 0.0 | 0.27 Other | | 0.05803 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128012 ave 128012 max 128012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128012 Ave neighs/atom = 64.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077202360715, Press = 0.697209679714502 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8449.9475 -8449.9475 -8513.2625 -8513.2625 245.0356 245.0356 23675.277 23675.277 574.24643 574.24643 56000 -8446.2008 -8446.2008 -8513.4778 -8513.4778 260.36899 260.36899 23681.585 23681.585 315.87063 315.87063 Loop time of 128.008 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.558 hours/ns, 7.812 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 | 127.52 | 127.52 | 127.52 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090431 | 0.090431 | 0.090431 | 0.0 | 0.07 Output | 0.00016082 | 0.00016082 | 0.00016082 | 0.0 | 0.00 Modify | 0.34264 | 0.34264 | 0.34264 | 0.0 | 0.27 Other | | 0.05782 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.059436214636, Press = -0.852863734750883 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8446.2008 -8446.2008 -8513.4778 -8513.4778 260.36899 260.36899 23681.585 23681.585 315.87063 315.87063 57000 -8448.0135 -8448.0135 -8511.8352 -8511.8352 246.99631 246.99631 23726.68 23726.68 -2804.1909 -2804.1909 Loop time of 131.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.659 ns/day, 36.416 hours/ns, 7.628 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 | 130.6 | 130.6 | 130.6 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092807 | 0.092807 | 0.092807 | 0.0 | 0.07 Output | 0.0001789 | 0.0001789 | 0.0001789 | 0.0 | 0.00 Modify | 0.35069 | 0.35069 | 0.35069 | 0.0 | 0.27 Other | | 0.0584 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128002 ave 128002 max 128002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128002 Ave neighs/atom = 64.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.02362997262, Press = 1.46552892436434 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8448.0135 -8448.0135 -8511.8352 -8511.8352 246.99631 246.99631 23726.68 23726.68 -2804.1909 -2804.1909 58000 -8447.2535 -8447.2535 -8512.1548 -8512.1548 251.17482 251.17482 23634.016 23634.016 3750.5811 3750.5811 Loop time of 130.494 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.248 hours/ns, 7.663 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 | 129.99 | 129.99 | 129.99 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092638 | 0.092638 | 0.092638 | 0.0 | 0.07 Output | 0.00016129 | 0.00016129 | 0.00016129 | 0.0 | 0.00 Modify | 0.34826 | 0.34826 | 0.34826 | 0.0 | 0.27 Other | | 0.05824 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128004 ave 128004 max 128004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128004 Ave neighs/atom = 64.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.038099713394, Press = -0.659123352675043 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 = 10 10 10 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8447.2535 -8447.2535 -8512.1548 -8512.1548 251.17482 251.17482 23634.016 23634.016 3750.5811 3750.5811 59000 -8445.9928 -8445.9928 -8511.9798 -8511.9798 255.37649 255.37649 23721.21 23721.21 -2333.1647 -2333.1647 Loop time of 130.427 on 1 procs for 1000 steps with 2000 atoms Performance: 0.662 ns/day, 36.230 hours/ns, 7.667 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 | 129.93 | 129.93 | 129.93 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092759 | 0.092759 | 0.092759 | 0.0 | 0.07 Output | 0.00018952 | 0.00018952 | 0.00018952 | 0.0 | 0.00 Modify | 0.34881 | 0.34881 | 0.34881 | 0.0 | 0.27 Other | | 0.05849 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128022 ave 128022 max 128022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128022 Ave neighs/atom = 64.011 Neighbor list builds = 0 Dangerous builds = 0 23687.390605941 LAMMPS calculation completed