LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (35.213917 35.213917 35.213917) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 43665.9614516893 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_876687166519_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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17648.467 -17648.467 -17800 -17800 293.15 293.15 43665.961 43665.961 3706.6953 3706.6953 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 Loop time of 80.6597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.071 ns/day, 22.405 hours/ns, 12.398 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.509 | 80.509 | 80.509 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022023 | 0.022023 | 0.022023 | 0.0 | 0.03 Output | 0.00015551 | 0.00015551 | 0.00015551 | 0.0 | 0.00 Modify | 0.11831 | 0.11831 | 0.11831 | 0.0 | 0.15 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17487.003 -17487.003 -17647.09 -17647.09 309.69993 309.69993 44102.496 44102.496 1408.9329 1408.9329 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13341 637.13341 Loop time of 87.3901 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.275 hours/ns, 11.443 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.24 | 87.24 | 87.24 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021835 | 0.021835 | 0.021835 | 0.0 | 0.02 Output | 8.7015e-05 | 8.7015e-05 | 8.7015e-05 | 0.0 | 0.00 Modify | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.13 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359336 ave 359336 max 359336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359336 Ave neighs/atom = 89.834 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17496.275 -17496.275 -17644.8 -17644.8 287.33327 287.33327 44121.455 44121.455 637.13341 637.13341 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.667079 -19.667079 Loop time of 87.3812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.273 hours/ns, 11.444 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.231 | 87.231 | 87.231 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.02 Output | 5.1687e-05 | 5.1687e-05 | 5.1687e-05 | 0.0 | 0.00 Modify | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.13 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360002 ave 360002 max 360002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360002 Ave neighs/atom = 90.0005 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17495.815 -17495.815 -17645.438 -17645.438 289.45591 289.45591 44134.826 44134.826 -19.667079 -19.667079 4000 -17492.876 -17492.876 -17644.629 -17644.629 293.57513 293.57513 44139.817 44139.817 -31.561235 -31.561235 Loop time of 87.2757 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.243 hours/ns, 11.458 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.126 | 87.126 | 87.126 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021775 | 0.021775 | 0.021775 | 0.0 | 0.02 Output | 5.6106e-05 | 5.6106e-05 | 5.6106e-05 | 0.0 | 0.00 Modify | 0.11766 | 0.11766 | 0.11766 | 0.0 | 0.13 Other | | 0.01027 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359608 ave 359608 max 359608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359608 Ave neighs/atom = 89.902 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17492.876 -17492.876 -17644.629 -17644.629 293.57513 293.57513 44139.817 44139.817 -31.561235 -31.561235 5000 -17497.431 -17497.431 -17647.665 -17647.665 290.63893 290.63893 44145.24 44145.24 -589.10135 -589.10135 Loop time of 87.1638 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.013 | 87.013 | 87.013 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.03 Output | 3.9825e-05 | 3.9825e-05 | 3.9825e-05 | 0.0 | 0.00 Modify | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.14 Other | | 0.0103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359230 ave 359230 max 359230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359230 Ave neighs/atom = 89.8075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.550102795455, Press = 199.797805062966 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17497.431 -17497.431 -17647.665 -17647.665 290.63893 290.63893 44145.24 44145.24 -589.10135 -589.10135 6000 -17491.853 -17491.853 -17643.216 -17643.216 292.82197 292.82197 44171.251 44171.251 -1204.8626 -1204.8626 Loop time of 87.1246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.201 hours/ns, 11.478 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.971 | 86.971 | 86.971 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021766 | 0.021766 | 0.021766 | 0.0 | 0.02 Output | 5.1037e-05 | 5.1037e-05 | 5.1037e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.14 Other | | 0.01031 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358798 ave 358798 max 358798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358798 Ave neighs/atom = 89.6995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.757266597577, Press = -12.0294625728033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17491.853 -17491.853 -17643.216 -17643.216 292.82197 292.82197 44171.251 44171.251 -1204.8626 -1204.8626 7000 -17497.292 -17497.292 -17647.577 -17647.577 290.738 290.738 44148.837 44148.837 -719.75015 -719.75015 Loop time of 87.0676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.185 hours/ns, 11.485 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.914 | 86.914 | 86.914 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.02 Output | 3.9394e-05 | 3.9394e-05 | 3.9394e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.14 Other | | 0.01027 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359136 ave 359136 max 359136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359136 Ave neighs/atom = 89.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993007875067, Press = -28.5479408691198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17497.292 -17497.292 -17647.577 -17647.577 290.738 290.738 44148.837 44148.837 -719.75015 -719.75015 8000 -17494.092 -17494.092 -17648.707 -17648.707 299.11412 299.11412 44109.928 44109.928 843.72719 843.72719 Loop time of 87.1196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.200 hours/ns, 11.478 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.966 | 86.966 | 86.966 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.03 Output | 4.4634e-05 | 4.4634e-05 | 4.4634e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.14 Other | | 0.01031 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358602 ave 358602 max 358602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358602 Ave neighs/atom = 89.6505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930531333649, Press = -13.1037049161625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17494.092 -17494.092 -17648.707 -17648.707 299.11412 299.11412 44109.928 44109.928 843.72719 843.72719 9000 -17496.707 -17496.707 -17648.479 -17648.479 293.61304 293.61304 44104.952 44104.952 1021.4733 1021.4733 Loop time of 87.2621 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.239 hours/ns, 11.460 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.109 | 87.109 | 87.109 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021759 | 0.021759 | 0.021759 | 0.0 | 0.02 Output | 5.2018e-05 | 5.2018e-05 | 5.2018e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.14 Other | | 0.01026 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359300 ave 359300 max 359300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359300 Ave neighs/atom = 89.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.783500356369, Press = 1.48695933172586 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17496.707 -17496.707 -17648.479 -17648.479 293.61304 293.61304 44104.952 44104.952 1021.4733 1021.4733 10000 -17491.841 -17491.841 -17644.985 -17644.985 296.26709 296.26709 44126.077 44126.077 516.23583 516.23583 Loop time of 87.265 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.240 hours/ns, 11.459 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.111 | 87.111 | 87.111 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021795 | 0.021795 | 0.021795 | 0.0 | 0.02 Output | 4.6287e-05 | 4.6287e-05 | 4.6287e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359382 ave 359382 max 359382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359382 Ave neighs/atom = 89.8455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.804582904901, Press = 6.51660709183775 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17491.841 -17491.841 -17644.985 -17644.985 296.26709 296.26709 44126.077 44126.077 516.23583 516.23583 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83018 280.83018 44125.852 44125.852 110.45589 110.45589 Loop time of 87.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.241 hours/ns, 11.459 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.113 | 87.113 | 87.113 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021699 | 0.021699 | 0.021699 | 0.0 | 0.02 Output | 5.2519e-05 | 5.2519e-05 | 5.2519e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.14 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359878 ave 359878 max 359878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359878 Ave neighs/atom = 89.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.733067162133, Press = 6.1905475759094 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17501.506 -17501.506 -17646.67 -17646.67 280.83018 280.83018 44125.852 44125.852 110.45589 110.45589 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82253 300.82253 44205.434 44205.434 -2993.2914 -2993.2914 Loop time of 87.2283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.230 hours/ns, 11.464 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.075 | 87.075 | 87.075 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021791 | 0.021791 | 0.021791 | 0.0 | 0.02 Output | 5.1497e-05 | 5.1497e-05 | 5.1497e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.14 Other | | 0.0103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359544 ave 359544 max 359544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359544 Ave neighs/atom = 89.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.636639520234, Press = 6.39569856907687 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17492.415 -17492.415 -17647.913 -17647.913 300.82253 300.82253 44205.434 44205.434 -2993.2914 -2993.2914 13000 -17498.467 -17498.467 -17648.77 -17648.77 290.77001 290.77001 44190.725 44190.725 -2587.4616 -2587.4616 Loop time of 86.987 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.163 hours/ns, 11.496 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.833 | 86.833 | 86.833 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021692 | 0.021692 | 0.021692 | 0.0 | 0.02 Output | 5.7468e-05 | 5.7468e-05 | 5.7468e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.14 Other | | 0.0103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357818 ave 357818 max 357818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357818 Ave neighs/atom = 89.4545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693180704672, Press = -0.483223136951772 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17498.467 -17498.467 -17648.77 -17648.77 290.77001 290.77001 44190.725 44190.725 -2587.4616 -2587.4616 14000 -17494.864 -17494.864 -17645.887 -17645.887 292.16341 292.16341 44161.434 44161.434 -1062.0276 -1062.0276 Loop time of 87.1335 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.204 hours/ns, 11.477 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.98 | 86.98 | 86.98 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.02 Output | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358074 ave 358074 max 358074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358074 Ave neighs/atom = 89.5185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.822409245962, Press = -2.23270150230152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17494.864 -17494.864 -17645.887 -17645.887 292.16341 292.16341 44161.434 44161.434 -1062.0276 -1062.0276 15000 -17491.081 -17491.081 -17644.359 -17644.359 296.52727 296.52727 44141.066 44141.066 -26.933976 -26.933976 Loop time of 87.1567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.210 hours/ns, 11.474 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.003 | 87.003 | 87.003 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02173 | 0.02173 | 0.02173 | 0.0 | 0.02 Output | 4.8552e-05 | 4.8552e-05 | 4.8552e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358812 ave 358812 max 358812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358812 Ave neighs/atom = 89.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950935472945, Press = -0.814308520079713 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17491.081 -17491.081 -17644.359 -17644.359 296.52727 296.52727 44141.066 44141.066 -26.933976 -26.933976 16000 -17498.062 -17498.062 -17650.199 -17650.199 294.31935 294.31935 44116.893 44116.893 391.09159 391.09159 Loop time of 87.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.253 hours/ns, 11.453 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.157 | 87.157 | 87.157 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021793 | 0.021793 | 0.021793 | 0.0 | 0.02 Output | 3.9765e-05 | 3.9765e-05 | 3.9765e-05 | 0.0 | 0.00 Modify | 0.12145 | 0.12145 | 0.12145 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359488 ave 359488 max 359488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359488 Ave neighs/atom = 89.872 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.098018642831, Press = -0.363594422246479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17498.062 -17498.062 -17650.199 -17650.199 294.31935 294.31935 44116.893 44116.893 391.09159 391.09159 17000 -17492.764 -17492.764 -17644.552 -17644.552 293.64434 293.64434 44084.075 44084.075 2238.4863 2238.4863 Loop time of 87.1311 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.203 hours/ns, 11.477 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.977 | 86.977 | 86.977 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021853 | 0.021853 | 0.021853 | 0.0 | 0.03 Output | 3.9855e-05 | 3.9855e-05 | 3.9855e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.14 Other | | 0.01026 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359024 ave 359024 max 359024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359024 Ave neighs/atom = 89.756 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.162094325633, Press = 0.726771531467925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17492.764 -17492.764 -17644.552 -17644.552 293.64434 293.64434 44084.075 44084.075 2238.4863 2238.4863 18000 -17495.561 -17495.561 -17648.794 -17648.794 296.43943 296.43943 44071.664 44071.664 2337.1629 2337.1629 Loop time of 87.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.249 hours/ns, 11.455 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.144 | 87.144 | 87.144 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021832 | 0.021832 | 0.021832 | 0.0 | 0.03 Output | 4.0507e-05 | 4.0507e-05 | 4.0507e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.14 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360394 ave 360394 max 360394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360394 Ave neighs/atom = 90.0985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.173882144091, Press = 4.09503340813372 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17495.561 -17495.561 -17648.794 -17648.794 296.43943 296.43943 44071.664 44071.664 2337.1629 2337.1629 19000 -17491.471 -17491.471 -17646.812 -17646.812 300.51931 300.51931 44131.002 44131.002 102.93886 102.93886 Loop time of 87.0995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.194 hours/ns, 11.481 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.946 | 86.946 | 86.946 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021888 | 0.021888 | 0.021888 | 0.0 | 0.03 Output | 4.6047e-05 | 4.6047e-05 | 4.6047e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.14 Other | | 0.0103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360288 ave 360288 max 360288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360288 Ave neighs/atom = 90.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.21026804109, Press = 4.41415971547143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17491.471 -17491.471 -17646.812 -17646.812 300.51931 300.51931 44131.002 44131.002 102.93886 102.93886 20000 -17496.024 -17496.024 -17644.451 -17644.451 287.14338 287.14338 44142.11 44142.11 -204.17413 -204.17413 Loop time of 87.1037 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.195 hours/ns, 11.481 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.95 | 86.95 | 86.95 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 0.03 Output | 6.1677e-05 | 6.1677e-05 | 6.1677e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.14 Other | | 0.01032 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359362 ave 359362 max 359362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359362 Ave neighs/atom = 89.8405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.272048564339, Press = 2.49466983063398 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17496.024 -17496.024 -17644.451 -17644.451 287.14338 287.14338 44142.11 44142.11 -204.17413 -204.17413 21000 -17494.833 -17494.833 -17647.396 -17647.396 295.14337 295.14337 44151.083 44151.083 -824.11168 -824.11168 Loop time of 87.1186 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.200 hours/ns, 11.479 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.965 | 86.965 | 86.965 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021827 | 0.021827 | 0.021827 | 0.0 | 0.03 Output | 4.7529e-05 | 4.7529e-05 | 4.7529e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.14 Other | | 0.0103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359682 ave 359682 max 359682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359682 Ave neighs/atom = 89.9205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.284731768214, Press = 0.83886641491482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17494.833 -17494.833 -17647.396 -17647.396 295.14337 295.14337 44151.083 44151.083 -824.11168 -824.11168 22000 -17499.825 -17499.825 -17649.194 -17649.194 288.96421 288.96421 44129.412 44129.412 -192.20865 -192.20865 Loop time of 87.0529 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.181 hours/ns, 11.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.899 | 86.899 | 86.899 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021754 | 0.021754 | 0.021754 | 0.0 | 0.02 Output | 4.5065e-05 | 4.5065e-05 | 4.5065e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.14 Other | | 0.01031 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359034 ave 359034 max 359034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359034 Ave neighs/atom = 89.7585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.230505848003, Press = -0.336771597239418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17499.825 -17499.825 -17649.194 -17649.194 288.96421 288.96421 44129.412 44129.412 -192.20865 -192.20865 23000 -17494.556 -17494.556 -17646.171 -17646.171 293.31008 293.31008 44101.316 44101.316 1374.7782 1374.7782 Loop time of 87.2844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.246 hours/ns, 11.457 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.131 | 87.131 | 87.131 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021738 | 0.021738 | 0.021738 | 0.0 | 0.02 Output | 4.3392e-05 | 4.3392e-05 | 4.3392e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.14 Other | | 0.01034 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359492 ave 359492 max 359492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359492 Ave neighs/atom = 89.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15663717046, Press = -1.31841459166828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17494.556 -17494.556 -17646.171 -17646.171 293.31008 293.31008 44101.316 44101.316 1374.7782 1374.7782 24000 -17501.654 -17501.654 -17647.798 -17647.798 282.72617 282.72617 44051.989 44051.989 3179.6602 3179.6602 Loop time of 87.2779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.244 hours/ns, 11.458 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.124 | 87.124 | 87.124 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.03 Output | 5.5585e-05 | 5.5585e-05 | 5.5585e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.14 Other | | 0.01032 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360126 ave 360126 max 360126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360126 Ave neighs/atom = 90.0315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.097153834776, Press = 1.23573323878736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17501.654 -17501.654 -17647.798 -17647.798 282.72617 282.72617 44051.989 44051.989 3179.6602 3179.6602 25000 -17492.936 -17492.936 -17645.161 -17645.161 294.48895 294.48895 44096.922 44096.922 1719.8191 1719.8191 Loop time of 87.1822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.217 hours/ns, 11.470 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.028 | 87.028 | 87.028 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021809 | 0.021809 | 0.021809 | 0.0 | 0.03 Output | 4.4815e-05 | 4.4815e-05 | 4.4815e-05 | 0.0 | 0.00 Modify | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.14 Other | | 0.01036 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360434 ave 360434 max 360434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360434 Ave neighs/atom = 90.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.048309973295, Press = 2.58307540330222 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17492.936 -17492.936 -17645.161 -17645.161 294.48895 294.48895 44096.922 44096.922 1719.8191 1719.8191 26000 -17497.752 -17497.752 -17646.464 -17646.464 287.69359 287.69359 44126.098 44126.098 237.21204 237.21204 Loop time of 87.3176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.255 hours/ns, 11.452 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.164 | 87.164 | 87.164 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.02 Output | 4.1298e-05 | 4.1298e-05 | 4.1298e-05 | 0.0 | 0.00 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360152 ave 360152 max 360152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360152 Ave neighs/atom = 90.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.991857627887, Press = 1.83222573052022 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17497.752 -17497.752 -17646.464 -17646.464 287.69359 287.69359 44126.098 44126.098 237.21204 237.21204 27000 -17493.086 -17493.086 -17642.919 -17642.919 289.86166 289.86166 44151.089 44151.089 -403.97917 -403.97917 Loop time of 87.0574 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.183 hours/ns, 11.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.904 | 86.904 | 86.904 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021695 | 0.021695 | 0.021695 | 0.0 | 0.02 Output | 4.4785e-05 | 4.4785e-05 | 4.4785e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.14 Other | | 0.01032 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359322 ave 359322 max 359322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359322 Ave neighs/atom = 89.8305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.930603547549, Press = 1.78709981499329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17493.086 -17493.086 -17642.919 -17642.919 289.86166 289.86166 44151.089 44151.089 -403.97917 -403.97917 28000 -17497.719 -17497.719 -17645.831 -17645.831 286.53266 286.53266 44152.528 44152.528 -800.49202 -800.49202 Loop time of 87.1166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.199 hours/ns, 11.479 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.963 | 86.963 | 86.963 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021725 | 0.021725 | 0.021725 | 0.0 | 0.02 Output | 4.6628e-05 | 4.6628e-05 | 4.6628e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359444 ave 359444 max 359444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359444 Ave neighs/atom = 89.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.897026904213, Press = 0.834159434109868 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17497.719 -17497.719 -17645.831 -17645.831 286.53266 286.53266 44152.528 44152.528 -800.49202 -800.49202 29000 -17496.388 -17496.388 -17647.854 -17647.854 293.01944 293.01944 44164.187 44164.187 -1410.5876 -1410.5876 Loop time of 87.161 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.211 hours/ns, 11.473 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.007 | 87.007 | 87.007 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021798 | 0.021798 | 0.021798 | 0.0 | 0.03 Output | 6.333e-05 | 6.333e-05 | 6.333e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.14 Other | | 0.01036 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358866 ave 358866 max 358866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358866 Ave neighs/atom = 89.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919978027999, Press = -0.0981357907345056 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17496.388 -17496.388 -17647.854 -17647.854 293.01944 293.01944 44164.187 44164.187 -1410.5876 -1410.5876 30000 -17495.848 -17495.848 -17645.011 -17645.011 288.56564 288.56564 44150.361 44150.361 -647.806 -647.806 Loop time of 87.1595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.211 hours/ns, 11.473 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.006 | 87.006 | 87.006 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021838 | 0.021838 | 0.021838 | 0.0 | 0.03 Output | 4.5205e-05 | 4.5205e-05 | 4.5205e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.14 Other | | 0.01038 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358378 ave 358378 max 358378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358378 Ave neighs/atom = 89.5945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.961789149616, Press = -1.34486302632597 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17495.848 -17495.848 -17645.011 -17645.011 288.56564 288.56564 44150.361 44150.361 -647.806 -647.806 31000 -17493.493 -17493.493 -17648.364 -17648.364 299.60878 299.60878 44118.591 44118.591 433.8899 433.8899 Loop time of 87.1954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.221 hours/ns, 11.468 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.042 | 87.042 | 87.042 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021864 | 0.021864 | 0.021864 | 0.0 | 0.03 Output | 5.5555e-05 | 5.5555e-05 | 5.5555e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359278 ave 359278 max 359278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359278 Ave neighs/atom = 89.8195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933167924952, Press = -1.5646618735902 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17493.493 -17493.493 -17648.364 -17648.364 299.60878 299.60878 44118.591 44118.591 433.8899 433.8899 32000 -17498.703 -17498.703 -17650.023 -17650.023 292.73967 292.73967 44082.769 44082.769 1737.131 1737.131 Loop time of 87.0731 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.187 hours/ns, 11.485 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.919 | 86.919 | 86.919 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021848 | 0.021848 | 0.021848 | 0.0 | 0.03 Output | 4.3963e-05 | 4.3963e-05 | 4.3963e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359358 ave 359358 max 359358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359358 Ave neighs/atom = 89.8395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.87831649083, Press = -0.108950764464849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17498.703 -17498.703 -17650.023 -17650.023 292.73967 292.73967 44082.769 44082.769 1737.131 1737.131 33000 -17494.404 -17494.404 -17645.98 -17645.98 293.23472 293.23472 44112.402 44112.402 864.60759 864.60759 Loop time of 87.0581 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.183 hours/ns, 11.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.904 | 86.904 | 86.904 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021931 | 0.021931 | 0.021931 | 0.0 | 0.03 Output | 9.571e-05 | 9.571e-05 | 9.571e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.14 Other | | 0.01038 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359900 ave 359900 max 359900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359900 Ave neighs/atom = 89.975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.856241256135, Press = 0.742748377031547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17494.404 -17494.404 -17645.98 -17645.98 293.23472 293.23472 44112.402 44112.402 864.60759 864.60759 34000 -17490.832 -17490.832 -17643.85 -17643.85 296.02491 296.02491 44138.575 44138.575 -1.2614101 -1.2614101 Loop time of 86.8255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.118 hours/ns, 11.517 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.672 | 86.672 | 86.672 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021689 | 0.021689 | 0.021689 | 0.0 | 0.02 Output | 8.4399e-05 | 8.4399e-05 | 8.4399e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.14 Other | | 0.01059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359874 ave 359874 max 359874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359874 Ave neighs/atom = 89.9685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.83986475264, Press = 1.06978833271807 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17490.832 -17490.832 -17643.85 -17643.85 296.02491 296.02491 44138.575 44138.575 -1.2614101 -1.2614101 35000 -17499.507 -17499.507 -17649.312 -17649.312 289.80767 289.80767 44144.665 44144.665 -812.76691 -812.76691 Loop time of 86.9131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.143 hours/ns, 11.506 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.76 | 86.76 | 86.76 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021561 | 0.021561 | 0.021561 | 0.0 | 0.02 Output | 5.5174e-05 | 5.5174e-05 | 5.5174e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.14 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359746 ave 359746 max 359746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359746 Ave neighs/atom = 89.9365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838612048064, Press = 0.486636071270526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17499.507 -17499.507 -17649.312 -17649.312 289.80767 289.80767 44144.665 44144.665 -812.76691 -812.76691 36000 -17494.116 -17494.116 -17643.495 -17643.495 288.98387 288.98387 44167.011 44167.011 -1215.0635 -1215.0635 Loop time of 87.06 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.183 hours/ns, 11.486 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.906 | 86.906 | 86.906 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.02 Output | 5.5584e-05 | 5.5584e-05 | 5.5584e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.14 Other | | 0.01048 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358700 ave 358700 max 358700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358700 Ave neighs/atom = 89.675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.805133153477, Press = -0.693589944049346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17494.116 -17494.116 -17643.495 -17643.495 288.98387 288.98387 44167.011 44167.011 -1215.0635 -1215.0635 37000 -17496.079 -17496.079 -17647.84 -17647.84 293.59132 293.59132 44149.373 44149.373 -836.11993 -836.11993 Loop time of 87.0292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.175 hours/ns, 11.490 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.876 | 86.876 | 86.876 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.02 Output | 4.0206e-05 | 4.0206e-05 | 4.0206e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.14 Other | | 0.01049 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359438 ave 359438 max 359438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359438 Ave neighs/atom = 89.8595 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.770618415403, Press = -2.13200479238321 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17496.079 -17496.079 -17647.84 -17647.84 293.59132 293.59132 44149.373 44149.373 -836.11993 -836.11993 38000 -17494.468 -17494.468 -17645.783 -17645.783 292.72798 292.72798 44100.072 44100.072 1425.7753 1425.7753 Loop time of 87.0963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.942 | 86.942 | 86.942 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.02 Output | 7.3729e-05 | 7.3729e-05 | 7.3729e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.14 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358848 ave 358848 max 358848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358848 Ave neighs/atom = 89.712 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.791909878395, Press = -1.0928850943457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17494.468 -17494.468 -17645.783 -17645.783 292.72798 292.72798 44100.072 44100.072 1425.7753 1425.7753 39000 -17496.539 -17496.539 -17649.657 -17649.657 296.2163 296.2163 44088.321 44088.321 1534.5768 1534.5768 Loop time of 87.1179 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.199 hours/ns, 11.479 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.964 | 86.964 | 86.964 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021698 | 0.021698 | 0.021698 | 0.0 | 0.02 Output | 3.9244e-05 | 3.9244e-05 | 3.9244e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.14 Other | | 0.01046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359742 ave 359742 max 359742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359742 Ave neighs/atom = 89.9355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.743178283947, Press = 0.203968077678895 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17496.539 -17496.539 -17649.657 -17649.657 296.2163 296.2163 44088.321 44088.321 1534.5768 1534.5768 40000 -17494.244 -17494.244 -17647.762 -17647.762 296.99105 296.99105 44095.52 44095.52 1433.2301 1433.2301 Loop time of 87.1505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.208 hours/ns, 11.474 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.997 | 86.997 | 86.997 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.02 Output | 3.8874e-05 | 3.8874e-05 | 3.8874e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.14 Other | | 0.01047 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359322 ave 359322 max 359322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359322 Ave neighs/atom = 89.8305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.744784030071, Press = 0.990212925334078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17494.244 -17494.244 -17647.762 -17647.762 296.99105 296.99105 44095.52 44095.52 1433.2301 1433.2301 41000 -17495.338 -17495.338 -17646.419 -17646.419 292.27556 292.27556 44120.863 44120.863 482.6062 482.6062 Loop time of 87.2378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.233 hours/ns, 11.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.084 | 87.084 | 87.084 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021569 | 0.021569 | 0.021569 | 0.0 | 0.02 Output | 3.8913e-05 | 3.8913e-05 | 3.8913e-05 | 0.0 | 0.00 Modify | 0.12165 | 0.12165 | 0.12165 | 0.0 | 0.14 Other | | 0.0105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360166 ave 360166 max 360166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360166 Ave neighs/atom = 90.0415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.755601775335, Press = 1.700859228075 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17495.338 -17495.338 -17646.419 -17646.419 292.27556 292.27556 44120.863 44120.863 482.6062 482.6062 42000 -17493.779 -17493.779 -17647.047 -17647.047 296.50711 296.50711 44154.098 44154.098 -927.12998 -927.12998 Loop time of 87.0937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.94 | 86.94 | 86.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021555 | 0.021555 | 0.021555 | 0.0 | 0.02 Output | 3.9825e-05 | 3.9825e-05 | 3.9825e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.14 Other | | 0.01044 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359616 ave 359616 max 359616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359616 Ave neighs/atom = 89.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779954840189, Press = 1.17924678830351 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17493.779 -17493.779 -17647.047 -17647.047 296.50711 296.50711 44154.098 44154.098 -927.12998 -927.12998 43000 -17496.271 -17496.271 -17645.763 -17645.763 289.20258 289.20258 44158.102 44158.102 -1039.3049 -1039.3049 Loop time of 87.1503 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.208 hours/ns, 11.474 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.997 | 86.997 | 86.997 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.02 Output | 3.8312e-05 | 3.8312e-05 | 3.8312e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.14 Other | | 0.01049 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358742 ave 358742 max 358742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358742 Ave neighs/atom = 89.6855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.764360299107, Press = 0.355593764851283 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17496.271 -17496.271 -17645.763 -17645.763 289.20258 289.20258 44158.102 44158.102 -1039.3049 -1039.3049 44000 -17490.375 -17490.375 -17643.147 -17643.147 295.54702 295.54702 44164.714 44164.714 -975.41567 -975.41567 Loop time of 87.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.238 hours/ns, 11.460 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.104 | 87.104 | 87.104 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021694 | 0.021694 | 0.021694 | 0.0 | 0.02 Output | 3.8021e-05 | 3.8021e-05 | 3.8021e-05 | 0.0 | 0.00 Modify | 0.12159 | 0.12159 | 0.12159 | 0.0 | 0.14 Other | | 0.01049 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359114 ave 359114 max 359114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359114 Ave neighs/atom = 89.7785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.803354482486, Press = -0.375752786820547 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17490.375 -17490.375 -17643.147 -17643.147 295.54702 295.54702 44164.714 44164.714 -975.41567 -975.41567 45000 -17495.233 -17495.233 -17647.201 -17647.201 293.99132 293.99132 44135.82 44135.82 -184.43174 -184.43174 Loop time of 87.3602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.267 hours/ns, 11.447 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.206 | 87.206 | 87.206 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.02 Output | 3.8413e-05 | 3.8413e-05 | 3.8413e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.14 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359108 ave 359108 max 359108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359108 Ave neighs/atom = 89.777 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.838071495403, Press = -0.644731492267656 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17495.233 -17495.233 -17647.201 -17647.201 293.99132 293.99132 44135.82 44135.82 -184.43174 -184.43174 46000 -17491.188 -17491.188 -17645.153 -17645.153 297.85564 297.85564 44111.836 44111.836 1061.7103 1061.7103 Loop time of 86.9501 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.153 hours/ns, 11.501 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.797 | 86.797 | 86.797 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021658 | 0.021658 | 0.021658 | 0.0 | 0.02 Output | 3.9164e-05 | 3.9164e-05 | 3.9164e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.14 Other | | 0.01045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358846 ave 358846 max 358846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358846 Ave neighs/atom = 89.7115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.89870813885, Press = -0.432444591989849 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17491.188 -17491.188 -17645.153 -17645.153 297.85564 297.85564 44111.836 44111.836 1061.7103 1061.7103 47000 -17496.065 -17496.065 -17647.365 -17647.365 292.69947 292.69947 44072.593 44072.593 2418.5026 2418.5026 Loop time of 87.1698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.214 hours/ns, 11.472 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.016 | 87.016 | 87.016 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.02 Output | 4.3572e-05 | 4.3572e-05 | 4.3572e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.14 Other | | 0.01046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359704 ave 359704 max 359704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359704 Ave neighs/atom = 89.926 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907774687054, Press = 0.559121656453548 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17496.065 -17496.065 -17647.365 -17647.365 292.69947 292.69947 44072.593 44072.593 2418.5026 2418.5026 48000 -17491.719 -17491.719 -17644.052 -17644.052 294.69792 294.69792 44085.52 44085.52 2214.7049 2214.7049 Loop time of 87.2176 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.227 hours/ns, 11.466 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.064 | 87.064 | 87.064 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.02 Output | 4.249e-05 | 4.249e-05 | 4.249e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.14 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360366 ave 360366 max 360366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360366 Ave neighs/atom = 90.0915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958945254006, Press = 1.71901352890254 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17491.719 -17491.719 -17644.052 -17644.052 294.69792 294.69792 44085.52 44085.52 2214.7049 2214.7049 49000 -17492.168 -17492.168 -17644.415 -17644.415 294.53247 294.53247 44139.391 44139.391 -70.396873 -70.396873 Loop time of 87.2776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.244 hours/ns, 11.458 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.124 | 87.124 | 87.124 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.02 Output | 3.8642e-05 | 3.8642e-05 | 3.8642e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.14 Other | | 0.0105 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360490 ave 360490 max 360490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360490 Ave neighs/atom = 90.1225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.960966370671, Press = 1.21832369178532 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17492.168 -17492.168 -17644.415 -17644.415 294.53247 294.53247 44139.391 44139.391 -70.396873 -70.396873 50000 -17497.559 -17497.559 -17646.95 -17646.95 289.00695 289.00695 44152.098 44152.098 -779.5768 -779.5768 Loop time of 87.2382 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.233 hours/ns, 11.463 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.084 | 87.084 | 87.084 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.02 Output | 3.8573e-05 | 3.8573e-05 | 3.8573e-05 | 0.0 | 0.00 Modify | 0.12161 | 0.12161 | 0.12161 | 0.0 | 0.14 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359426 ave 359426 max 359426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359426 Ave neighs/atom = 89.8565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.977804831868, Press = 0.505507151055361 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17497.559 -17497.559 -17646.95 -17646.95 289.00695 289.00695 44152.098 44152.098 -779.5768 -779.5768 51000 -17493.997 -17493.997 -17647.46 -17647.46 296.88479 296.88479 44159.522 44159.522 -1160.3645 -1160.3645 Loop time of 87.1582 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.211 hours/ns, 11.473 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.004 | 87.004 | 87.004 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021714 | 0.021714 | 0.021714 | 0.0 | 0.02 Output | 3.8402e-05 | 3.8402e-05 | 3.8402e-05 | 0.0 | 0.00 Modify | 0.12147 | 0.12147 | 0.12147 | 0.0 | 0.14 Other | | 0.01052 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358378 ave 358378 max 358378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358378 Ave neighs/atom = 89.5945 Neighbor list builds = 0 Dangerous builds = 0 44132.9740194261 LAMMPS calculation completed 6337594685073 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17456.253 -17456.253 -17627.955 -17627.955 332.16939 332.16939 44195.806 44195.806 -142.19896 -142.19896 52000 -17449.792 -17449.792 -17620.918 -17620.918 331.05467 331.05467 44204.921 44204.921 172.07532 172.07532 Loop time of 87.0954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.193 hours/ns, 11.482 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.94 | 86.94 | 86.94 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022162 | 0.022162 | 0.022162 | 0.0 | 0.03 Output | 4.8321e-05 | 4.8321e-05 | 4.8321e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.14 Other | | 0.01081 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360776 ave 360776 max 360776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360776 Ave neighs/atom = 90.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944122960723, Press = -0.809162182611349 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17449.792 -17449.792 -17620.918 -17620.918 331.05467 331.05467 44204.921 44204.921 172.07532 172.07532 53000 -17450.284 -17450.284 -17620.475 -17620.475 329.24661 329.24661 44215.618 44215.618 -208.45594 -208.45594 Loop time of 87.1825 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.217 hours/ns, 11.470 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.028 | 87.028 | 87.028 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.03 Output | 5.9512e-05 | 5.9512e-05 | 5.9512e-05 | 0.0 | 0.00 Modify | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.14 Other | | 0.01078 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361194 ave 361194 max 361194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361194 Ave neighs/atom = 90.2985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.951738322602, Press = -0.64150112296306 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17450.284 -17450.284 -17620.475 -17620.475 329.24661 329.24661 44215.618 44215.618 -208.45594 -208.45594 54000 -17453.304 -17453.304 -17623.432 -17623.432 329.12373 329.12373 44208.603 44208.603 -294.10996 -294.10996 Loop time of 86.9963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.166 hours/ns, 11.495 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.842 | 86.842 | 86.842 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.03 Output | 6.6475e-05 | 6.6475e-05 | 6.6475e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360812 ave 360812 max 360812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360812 Ave neighs/atom = 90.203 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.005562271534, Press = -0.230911560999557 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17453.304 -17453.304 -17623.432 -17623.432 329.12373 329.12373 44208.603 44208.603 -294.10996 -294.10996 55000 -17452.794 -17452.794 -17626.277 -17626.277 335.61485 335.61485 44161.924 44161.924 1438.7018 1438.7018 Loop time of 86.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.152 hours/ns, 11.501 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.794 | 86.794 | 86.794 | 0.0 | 99.82 Neigh | 0 | 0 0 | 0.0 | 0.00 Comm | 0.021897 | 0.021897 | 0.021897 | 0.0 | 0.03 Output | 3.8663e-05 | 3.8663e-05 | 3.8663e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.14 Other | | 0.01037 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357236 ave 357236 max 357236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357236 Ave neighs/atom = 89.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785685470846, Press = -2.60594931844479 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17515.555 -17515.555 -17657.444 -17657.444 274.49418 274.49418 44106.089 44106.089 -224.30672 -224.30672 56000 -17513.582 -17513.582 -17655.639 -17655.639 274.81938 274.81938 44077.736 44077.736 1151.6824 1151.6824 Loop time of 87.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.208 hours/ns, 11.474 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.996 | 86.996 | 86.996 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.02 Output | 3.9254e-05 | 3.9254e-05 | 3.9254e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.14 Other | | 0.01038 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357916 ave 357916 max 357916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357916 Ave neighs/atom = 89.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.764697045435, Press = 0.220196364826844 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17513.582 -17513.582 -17655.639 -17655.639 274.81938 274.81938 44077.736 44077.736 1151.6824 1151.6824 57000 -17517.728 -17517.728 -17657.741 -17657.741 270.86564 270.86564 44124.166 44124.166 -1087.0835 -1087.0835 Loop time of 87.4524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.292 hours/ns, 11.435 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.299 | 87.299 | 87.299 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.02 Output | 4.0817e-05 | 4.0817e-05 | 4.0817e-05 | 0.0 | 0.00 Modify | 0.1214 | 0.1214 | 0.1214 | 0.0 | 0.14 Other | | 0.0104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358466 ave 358466 max 358466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358466 Ave neighs/atom = 89.6165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.772848032732, Press = -0.431807255630608 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17517.728 -17517.728 -17657.741 -17657.741 270.86564 270.86564 44124.166 44124.166 -1087.0835 -1087.0835 58000 -17512.917 -17512.917 -17658.421 -17658.421 281.48757 281.48757 44079.491 44079.491 834.78006 834.78006 Loop time of 87.2214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.228 hours/ns, 11.465 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.068 | 87.068 | 87.068 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.02 Output | 3.9524e-05 | 3.9524e-05 | 3.9524e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.14 Other | | 0.0104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357612 ave 357612 max 357612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357612 Ave neighs/atom = 89.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.803421403794, Press = -0.634693576119741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17512.917 -17512.917 -17658.421 -17658.421 281.48757 281.48757 44079.491 44079.491 834.78006 834.78006 59000 -17518.294 -17518.294 -17657.049 -17657.049 268.42949 268.42949 44104.633 44104.633 -283.85495 -283.85495 Loop time of 87.1967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.221 hours/ns, 11.468 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.043 | 87.043 | 87.043 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021828 | 0.021828 | 0.021828 | 0.0 | 0.03 Output | 3.9705e-05 | 3.9705e-05 | 3.9705e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.14 Other | | 0.01039 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358656 ave 358656 max 358656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358656 Ave neighs/atom = 89.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833280228296, Press = 0.608694868571215 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17518.294 -17518.294 -17657.049 -17657.049 268.42949 268.42949 44104.633 44104.633 -283.85495 -283.85495 60000 -17516.344 -17516.344 -17655.048 -17655.048 268.33065 268.33065 44146.857 44146.857 -1864.25 -1864.25 Loop time of 87.3128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.254 hours/ns, 11.453 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.159 | 87.159 | 87.159 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02189 | 0.02189 | 0.02189 | 0.0 | 0.03 Output | 4.757e-05 | 4.757e-05 | 4.757e-05 | 0.0 | 0.00 Modify | 0.1216 | 0.1216 | 0.1216 | 0.0 | 0.14 Other | | 0.01041 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358524 ave 358524 max 358524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358524 Ave neighs/atom = 89.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.8466222561, Press = -1.46524634895946 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17516.344 -17516.344 -17655.048 -17655.048 268.33065 268.33065 44146.857 44146.857 -1864.25 -1864.25 61000 -17519.688 -17519.688 -17660.421 -17660.421 272.25811 272.25811 44053.951 44053.951 1504.902 1504.902 Loop time of 87.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.096 | 87.096 | 87.096 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021755 | 0.021755 | 0.021755 | 0.0 | 0.02 Output | 3.9093e-05 | 3.9093e-05 | 3.9093e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.14 Other | | 0.0104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358158 ave 358158 max 358158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358158 Ave neighs/atom = 89.5395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807503762077, Press = -0.255987334017038 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17519.688 -17519.688 -17660.421 -17660.421 272.25811 272.25811 44053.951 44053.951 1504.902 1504.902 62000 -17515.115 -17515.115 -17658.248 -17658.248 276.9008 276.9008 44111.948 44111.948 -556.42557 -556.42557 Loop time of 87.3485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.263 hours/ns, 11.448 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.195 | 87.195 | 87.195 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021826 | 0.021826 | 0.021826 | 0.0 | 0.02 Output | 3.9885e-05 | 3.9885e-05 | 3.9885e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.14 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358758 ave 358758 max 358758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358758 Ave neighs/atom = 89.6895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801472085852, Press = -0.160781379240806 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17515.115 -17515.115 -17658.248 -17658.248 276.9008 276.9008 44111.948 44111.948 -556.42557 -556.42557 63000 -17519.111 -17519.111 -17657.675 -17657.675 268.06218 268.06218 44095.08 44095.08 95.904937 95.904937 Loop time of 87.2087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.225 hours/ns, 11.467 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.055 | 87.055 | 87.055 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.03 Output | 4.3021e-05 | 4.3021e-05 | 4.3021e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.14 Other | | 0.0104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357960 ave 357960 max 357960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357960 Ave neighs/atom = 89.49 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.774918686052, Press = -0.567518036945505 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17519.111 -17519.111 -17657.675 -17657.675 268.06218 268.06218 44095.08 44095.08 95.904937 95.904937 64000 -17516.279 -17516.279 -17657.767 -17657.767 273.71903 273.71903 44063.501 44063.501 1497.6629 1497.6629 Loop time of 87.2619 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.239 hours/ns, 11.460 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.109 | 87.109 | 87.109 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.02 Output | 3.9996e-05 | 3.9996e-05 | 3.9996e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.14 Other | | 0.01042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358030 ave 358030 max 358030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358030 Ave neighs/atom = 89.5075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.778470438773, Press = 0.0685867952123375 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17516.279 -17516.279 -17657.767 -17657.767 273.71903 273.71903 44063.501 44063.501 1497.6629 1497.6629 65000 -17518.161 -17518.161 -17656.867 -17656.867 268.33711 268.33711 44153.625 44153.625 -2265.9454 -2265.9454 Loop time of 87.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.192 hours/ns, 11.482 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.937 | 86.937 | 86.937 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.02 Output | 3.8422e-05 | 3.8422e-05 | 3.8422e-05 | 0.0 | 0.00 Modify | 0.12107 | 0.12107 | 0.12107 | 0.0 | 0.14 Other | | 0.0104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358684 ave 358684 max 358684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358684 Ave neighs/atom = 89.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.777642865997, Press = 0.179094233408256 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17518.161 -17518.161 -17656.867 -17656.867 268.33711 268.33711 44153.625 44153.625 -2265.9454 -2265.9454 66000 -17514.543 -17514.543 -17656.696 -17656.696 275.00586 275.00586 44095.003 44095.003 286.76341 286.76341 Loop time of 86.9323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.148 hours/ns, 11.503 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.779 | 86.779 | 86.779 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021373 | 0.021373 | 0.021373 | 0.0 | 0.02 Output | 3.706e-05 | 3.706e-05 | 3.706e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.14 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357952 ave 357952 max 357952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357952 Ave neighs/atom = 89.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.788032367154, Press = -1.1457329502305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17514.543 -17514.543 -17656.696 -17656.696 275.00586 275.00586 44095.003 44095.003 286.76341 286.76341 67000 -17516.029 -17516.029 -17655.803 -17655.803 270.4018 270.4018 44083.927 44083.927 805.53754 805.53754 Loop time of 87.2769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.244 hours/ns, 11.458 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.123 | 87.123 | 87.123 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.02 Output | 3.6509e-05 | 3.6509e-05 | 3.6509e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.14 Other | | 0.01044 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358442 ave 358442 max 358442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358442 Ave neighs/atom = 89.6105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.785260819819, Press = 0.0933283614867354 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17516.029 -17516.029 -17655.803 -17655.803 270.4018 270.4018 44083.927 44083.927 805.53754 805.53754 68000 -17515.45 -17515.45 -17653.978 -17653.978 267.99245 267.99245 44113.791 44113.791 -346.86496 -346.86496 Loop time of 87.1636 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.01 | 87.01 | 87.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021496 | 0.021496 | 0.021496 | 0.0 | 0.02 Output | 3.8843e-05 | 3.8843e-05 | 3.8843e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.14 Other | | 0.0104 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358814 ave 358814 max 358814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358814 Ave neighs/atom = 89.7035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.796484652571, Press = -0.274436875118403 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17515.45 -17515.45 -17653.978 -17653.978 267.99245 267.99245 44113.791 44113.791 -346.86496 -346.86496 69000 -17515.96 -17515.96 -17657.13 -17657.13 273.10336 273.10336 44087.075 44087.075 505.93454 505.93454 Loop time of 87.2418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.234 hours/ns, 11.462 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.088 | 87.088 | 87.088 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021517 | 0.021517 | 0.021517 | 0.0 | 0.02 Output | 6.0655e-05 | 6.0655e-05 | 6.0655e-05 | 0.0 | 0.00 Modify | 0.1217 | 0.1217 | 0.1217 | 0.0 | 0.14 Other | | 0.01046 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358798 ave 358798 max 358798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358798 Ave neighs/atom = 89.6995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80627202993, Press = -0.37941771865253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17515.96 -17515.96 -17657.13 -17657.13 273.10336 273.10336 44087.075 44087.075 505.93454 505.93454 70000 -17520.077 -17520.077 -17658.243 -17658.243 267.29188 267.29188 44085.107 44085.107 385.35493 385.35493 Loop time of 87.0641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.184 hours/ns, 11.486 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.911 | 86.911 | 86.911 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021457 | 0.021457 | 0.021457 | 0.0 | 0.02 Output | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.14 Other | | 0.01042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358578 ave 358578 max 358578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358578 Ave neighs/atom = 89.6445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.821560780698, Press = 0.403617465778621 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17520.077 -17520.077 -17658.243 -17658.243 267.29188 267.29188 44085.107 44085.107 385.35493 385.35493 71000 -17514.686 -17514.686 -17656.248 -17656.248 273.86049 273.86049 44164.333 44164.333 -2558.5567 -2558.5567 Loop time of 87.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.211 hours/ns, 11.473 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.007 | 87.007 | 87.007 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021434 | 0.021434 | 0.021434 | 0.0 | 0.02 Output | 4.1698e-05 | 4.1698e-05 | 4.1698e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.14 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358698 ave 358698 max 358698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358698 Ave neighs/atom = 89.6745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.807772760533, Press = -0.945632503445269 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17514.686 -17514.686 -17656.248 -17656.248 273.86049 273.86049 44164.333 44164.333 -2558.5567 -2558.5567 72000 -17519.044 -17519.044 -17657.386 -17657.386 267.63231 267.63231 44050.717 44050.717 1998.9663 1998.9663 Loop time of 87.2174 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.227 hours/ns, 11.466 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.064 | 87.064 | 87.064 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021641 | 0.021641 | 0.021641 | 0.0 | 0.02 Output | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.14 Other | | 0.01041 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357452 ave 357452 max 357452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357452 Ave neighs/atom = 89.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786917063363, Press = -0.351403299013642 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17519.044 -17519.044 -17657.386 -17657.386 267.63231 267.63231 44050.717 44050.717 1998.9663 1998.9663 73000 -17517.228 -17517.228 -17657.572 -17657.572 271.50634 271.50634 44112.364 44112.364 -529.36437 -529.36437 Loop time of 87.292 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.248 hours/ns, 11.456 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.139 | 87.139 | 87.139 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021408 | 0.021408 | 0.021408 | 0.0 | 0.02 Output | 3.6388e-05 | 3.6388e-05 | 3.6388e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.14 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359524 ave 359524 max 359524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359524 Ave neighs/atom = 89.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.795688791789, Press = 0.148551313218305 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17517.228 -17517.228 -17657.572 -17657.572 271.50634 271.50634 44112.364 44112.364 -529.36437 -529.36437 74000 -17515.346 -17515.346 -17657.758 -17657.758 275.50499 275.50499 44119.978 44119.978 -750.98266 -750.98266 Loop time of 87.2664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.241 hours/ns, 11.459 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.113 | 87.113 | 87.113 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021393 | 0.021393 | 0.021393 | 0.0 | 0.02 Output | 3.8903e-05 | 3.8903e-05 | 3.8903e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.14 Other | | 0.01041 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357938 ave 357938 max 357938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357938 Ave neighs/atom = 89.4845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.809399456099, Press = -0.679587613992116 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17515.346 -17515.346 -17657.758 -17657.758 275.50499 275.50499 44119.978 44119.978 -750.98266 -750.98266 75000 -17519.722 -17519.722 -17658.717 -17658.717 268.89602 268.89602 44064.446 44064.446 1347.4904 1347.4904 Loop time of 87.2029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.223 hours/ns, 11.468 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.05 | 87.05 | 87.05 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.02 Output | 3.7571e-05 | 3.7571e-05 | 3.7571e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.14 Other | | 0.01039 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357614 ave 357614 max 357614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357614 Ave neighs/atom = 89.4035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.824886809672, Press = -0.0223381051831964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17519.722 -17519.722 -17658.717 -17658.717 268.89602 268.89602 44064.446 44064.446 1347.4904 1347.4904 76000 -17514.57 -17514.57 -17656.325 -17656.325 274.23462 274.23462 44127.912 44127.912 -1062.3063 -1062.3063 Loop time of 87.3667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.269 hours/ns, 11.446 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.213 | 87.213 | 87.213 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.02 Output | 3.9083e-05 | 3.9083e-05 | 3.9083e-05 | 0.0 | 0.00 Modify | 0.12133 | 0.12133 | 0.12133 | 0.0 | 0.14 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358822 ave 358822 max 358822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358822 Ave neighs/atom = 89.7055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.814449748107, Press = 0.0455734152012535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17514.57 -17514.57 -17656.325 -17656.325 274.23462 274.23462 44127.912 44127.912 -1062.3063 -1062.3063 77000 -17519.56 -17519.56 -17658.681 -17658.681 269.13863 269.13863 44097.427 44097.427 -67.029134 -67.029134 Loop time of 87.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.179 hours/ns, 11.489 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.89 | 86.89 | 86.89 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.02 Output | 3.6008e-05 | 3.6008e-05 | 3.6008e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.14 Other | | 0.01042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358142 ave 358142 max 358142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358142 Ave neighs/atom = 89.5355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.792303037603, Press = -1.14441374236709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17519.56 -17519.56 -17658.681 -17658.681 269.13863 269.13863 44097.427 44097.427 -67.029134 -67.029134 78000 -17516.88 -17516.88 -17658.281 -17658.281 273.55142 273.55142 44008.459 44008.459 3755.1788 3755.1788 Loop time of 87.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.191 hours/ns, 11.483 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.936 | 86.936 | 86.936 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021436 | 0.021436 | 0.021436 | 0.0 | 0.02 Output | 3.735e-05 | 3.735e-05 | 3.735e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.14 Other | | 0.01041 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358084 ave 358084 max 358084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358084 Ave neighs/atom = 89.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.80305441612, Press = 0.950009891056253 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17516.88 -17516.88 -17658.281 -17658.281 273.55142 273.55142 44008.459 44008.459 3755.1788 3755.1788 79000 -17510.947 -17510.947 -17652.482 -17652.482 273.81088 273.81088 44138.298 44138.298 -1164.1209 -1164.1209 Loop time of 87.1378 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.205 hours/ns, 11.476 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.985 | 86.985 | 86.985 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021383 | 0.021383 | 0.021383 | 0.0 | 0.02 Output | 3.8513e-05 | 3.8513e-05 | 3.8513e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.14 Other | | 0.01042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359994 ave 359994 max 359994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359994 Ave neighs/atom = 89.9985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.82491388175, Press = 0.0494074388337831 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17510.947 -17510.947 -17652.482 -17652.482 273.81088 273.81088 44138.298 44138.298 -1164.1209 -1164.1209 80000 -17516.336 -17516.336 -17658.792 -17658.792 275.59061 275.59061 44106.262 44106.262 -356.3063 -356.3063 Loop time of 87.1639 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.212 hours/ns, 11.473 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.011 | 87.011 | 87.011 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021432 | 0.021432 | 0.021432 | 0.0 | 0.02 Output | 3.7942e-05 | 3.7942e-05 | 3.7942e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.14 Other | | 0.01045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358654 ave 358654 max 358654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358654 Ave neighs/atom = 89.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846797344608, Press = -0.510095743579651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17516.336 -17516.336 -17658.792 -17658.792 275.59061 275.59061 44106.262 44106.262 -356.3063 -356.3063 81000 -17514.718 -17514.718 -17655.184 -17655.184 271.74112 271.74112 44079.873 44079.873 1008.0573 1008.0573 Loop time of 87.0154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.171 hours/ns, 11.492 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.863 | 86.863 | 86.863 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021416 | 0.021416 | 0.021416 | 0.0 | 0.02 Output | 3.727e-05 | 3.727e-05 | 3.727e-05 | 0.0 | 0.00 Modify | 0.12097 | 0.12097 | 0.12097 | 0.0 | 0.14 Other | | 0.01041 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357952 ave 357952 max 357952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357952 Ave neighs/atom = 89.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850054586917, Press = 0.156086323048892 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17514.718 -17514.718 -17655.184 -17655.184 271.74112 271.74112 44079.873 44079.873 1008.0573 1008.0573 82000 -17519.696 -17519.696 -17656.888 -17656.888 265.40692 265.40692 44147.334 44147.334 -2055.5573 -2055.5573 Loop time of 87.168 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.213 hours/ns, 11.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.015 | 87.015 | 87.015 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02158 | 0.02158 | 0.02158 | 0.0 | 0.02 Output | 3.688e-05 | 3.688e-05 | 3.688e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.14 Other | | 0.01042 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359632 ave 359632 max 359632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359632 Ave neighs/atom = 89.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848219710871, Press = -0.0402006394610209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17519.696 -17519.696 -17656.888 -17656.888 265.40692 265.40692 44147.334 44147.334 -2055.5573 -2055.5573 83000 -17512.969 -17512.969 -17655.998 -17655.998 276.69984 276.69984 44073.756 44073.756 1380.6822 1380.6822 Loop time of 86.9506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.153 hours/ns, 11.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.798 | 86.798 | 86.798 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.02 Output | 3.7972e-05 | 3.7972e-05 | 3.7972e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.14 Other | | 0.01032 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357822 ave 357822 max 357822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357822 Ave neighs/atom = 89.4555 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854362168531, Press = -0.933787233526952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17512.969 -17512.969 -17655.998 -17655.998 276.69984 276.69984 44073.756 44073.756 1380.6822 1380.6822 84000 -17518.437 -17518.437 -17658.496 -17658.496 270.95313 270.95313 44078.372 44078.372 777.72705 777.72705 Loop time of 87.0657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.185 hours/ns, 11.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.912 | 86.912 | 86.912 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.02 Output | 3.7771e-05 | 3.7771e-05 | 3.7771e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358886 ave 358886 max 358886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358886 Ave neighs/atom = 89.7215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856597025211, Press = 0.434774313962633 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17518.437 -17518.437 -17658.496 -17658.496 270.95313 270.95313 44078.372 44078.372 777.72705 777.72705 85000 -17513.485 -17513.485 -17656.41 -17656.41 276.4982 276.4982 44126.514 44126.514 -926.90154 -926.90154 Loop time of 87.2297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.230 hours/ns, 11.464 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.077 | 87.077 | 87.077 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.02 Output | 3.8202e-05 | 3.8202e-05 | 3.8202e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.14 Other | | 0.01033 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358674 ave 358674 max 358674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358674 Ave neighs/atom = 89.6685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.856800598938, Press = -0.235486422682576 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17513.485 -17513.485 -17656.41 -17656.41 276.4982 276.4982 44126.514 44126.514 -926.90154 -926.90154 86000 -17519.757 -17519.757 -17658.888 -17658.888 269.15823 269.15823 44075.376 44075.376 863.65443 863.65443 Loop time of 86.8935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.137 hours/ns, 11.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.74 | 86.74 | 86.74 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.02 Output | 3.9093e-05 | 3.9093e-05 | 3.9093e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.14 Other | | 0.01034 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358330 ave 358330 max 358330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358330 Ave neighs/atom = 89.5825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.85312222099, Press = -0.257809821202078 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17519.757 -17519.757 -17658.888 -17658.888 269.15823 269.15823 44075.376 44075.376 863.65443 863.65443 87000 -17515.212 -17515.212 -17656.713 -17656.713 273.74223 273.74223 44092.451 44092.451 420.48578 420.48578 Loop time of 87.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.168 hours/ns, 11.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.853 | 86.853 | 86.853 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02136 | 0.02136 | 0.02136 | 0.0 | 0.02 Output | 4.217e-05 | 4.217e-05 | 4.217e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358302 ave 358302 max 358302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358302 Ave neighs/atom = 89.5755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.847023107638, Press = 0.391901984244973 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17515.212 -17515.212 -17656.713 -17656.713 273.74223 273.74223 44092.451 44092.451 420.48578 420.48578 88000 -17520.515 -17520.515 -17659.12 -17659.12 268.14175 268.14175 44173.563 44173.563 -3277.2834 -3277.2834 Loop time of 87.0263 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.174 hours/ns, 11.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.874 | 86.874 | 86.874 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021389 | 0.021389 | 0.021389 | 0.0 | 0.02 Output | 4.2811e-05 | 4.2811e-05 | 4.2811e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.14 Other | | 0.0103 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358784 ave 358784 max 358784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358784 Ave neighs/atom = 89.696 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830780799705, Press = -0.520763622808625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17520.515 -17520.515 -17659.12 -17659.12 268.14175 268.14175 44173.563 44173.563 -3277.2834 -3277.2834 89000 -17513.987 -17513.987 -17657.83 -17657.83 278.27355 278.27355 44061.979 44061.979 1585.2411 1585.2411 Loop time of 86.8002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.111 hours/ns, 11.521 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.647 | 86.647 | 86.647 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.02 Output | 4.2691e-05 | 4.2691e-05 | 4.2691e-05 | 0.0 | 0.00 Modify | 0.12099 | 0.12099 | 0.12099 | 0.0 | 0.14 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356792 ave 356792 max 356792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356792 Ave neighs/atom = 89.198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831319864498, Press = -0.418055510005427 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17513.987 -17513.987 -17657.83 -17657.83 278.27355 278.27355 44061.979 44061.979 1585.2411 1585.2411 90000 -17516.914 -17516.914 -17659.253 -17659.253 275.36507 275.36507 44101.25 44101.25 -195.89033 -195.89033 Loop time of 87.0369 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.177 hours/ns, 11.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.884 | 86.884 | 86.884 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021494 | 0.021494 | 0.021494 | 0.0 | 0.02 Output | 4.215e-05 | 4.215e-05 | 4.215e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359226 ave 359226 max 359226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359226 Ave neighs/atom = 89.8065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.813666974176, Press = 0.261301996348284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17516.914 -17516.914 -17659.253 -17659.253 275.36507 275.36507 44101.25 44101.25 -195.89033 -195.89033 91000 -17518.26 -17518.26 -17658.438 -17658.438 271.18365 271.18365 44115.301 44115.301 -763.53875 -763.53875 Loop time of 87.1484 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.208 hours/ns, 11.475 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.995 | 86.995 | 86.995 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021387 | 0.021387 | 0.021387 | 0.0 | 0.02 Output | 3.9434e-05 | 3.9434e-05 | 3.9434e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.14 Other | | 0.01029 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358328 ave 358328 max 358328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358328 Ave neighs/atom = 89.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.812267461153, Press = -0.400788879384753 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17518.26 -17518.26 -17658.438 -17658.438 271.18365 271.18365 44115.301 44115.301 -763.53875 -763.53875 92000 -17512.523 -17512.523 -17655.247 -17655.247 276.10913 276.10913 44067.136 44067.136 1603.8398 1603.8398 Loop time of 86.9244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.146 hours/ns, 11.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.772 | 86.772 | 86.772 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021305 | 0.021305 | 0.021305 | 0.0 | 0.02 Output | 4.3442e-05 | 4.3442e-05 | 4.3442e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.14 Other | | 0.01025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357756 ave 357756 max 357756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357756 Ave neighs/atom = 89.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801586215708, Press = -0.064406824107768 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17512.523 -17512.523 -17655.247 -17655.247 276.10913 276.10913 44067.136 44067.136 1603.8398 1603.8398 93000 -17517.765 -17517.765 -17659.378 -17659.378 273.95996 273.95996 44122.828 44122.828 -1159.8331 -1159.8331 Loop time of 87.2142 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.226 hours/ns, 11.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.061 | 87.061 | 87.061 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021514 | 0.021514 | 0.021514 | 0.0 | 0.02 Output | 3.9044e-05 | 3.9044e-05 | 3.9044e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359594 ave 359594 max 359594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359594 Ave neighs/atom = 89.8985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817132409392, Press = 0.467180756355005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17517.765 -17517.765 -17659.378 -17659.378 273.95996 273.95996 44122.828 44122.828 -1159.8331 -1159.8331 94000 -17512.856 -17512.856 -17656.273 -17656.273 277.44918 277.44918 44147.314 44147.314 -1805.9419 -1805.9419 Loop time of 87.0064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.168 hours/ns, 11.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.853 | 86.853 | 86.853 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021652 | 0.021652 | 0.021652 | 0.0 | 0.02 Output | 4.2891e-05 | 4.2891e-05 | 4.2891e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.14 Other | | 0.01019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357842 ave 357842 max 357842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357842 Ave neighs/atom = 89.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838049804858, Press = -1.02908026833651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17512.856 -17512.856 -17656.273 -17656.273 277.44918 277.44918 44147.314 44147.314 -1805.9419 -1805.9419 95000 -17518.315 -17518.315 -17659.555 -17659.555 273.23767 273.23767 44058.922 44058.922 1476.146 1476.146 Loop time of 86.8446 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.123 hours/ns, 11.515 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.692 | 86.692 | 86.692 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021534 | 0.021534 | 0.021534 | 0.0 | 0.02 Output | 3.8273e-05 | 3.8273e-05 | 3.8273e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357740 ave 357740 max 357740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357740 Ave neighs/atom = 89.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838815572158, Press = 0.112631243300879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17518.315 -17518.315 -17659.555 -17659.555 273.23767 273.23767 44058.922 44058.922 1476.146 1476.146 96000 -17513.568 -17513.568 -17654.802 -17654.802 273.22641 273.22641 44127.009 44127.009 -915.23541 -915.23541 Loop time of 87.119 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.200 hours/ns, 11.479 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.966 | 86.966 | 86.966 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021478 | 0.021478 | 0.021478 | 0.0 | 0.02 Output | 4.2009e-05 | 4.2009e-05 | 4.2009e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359294 ave 359294 max 359294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359294 Ave neighs/atom = 89.8235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843601709764, Press = 0.103713152755559 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17513.568 -17513.568 -17654.802 -17654.802 273.22641 273.22641 44127.009 44127.009 -915.23541 -915.23541 97000 -17510.49 -17510.49 -17653.257 -17653.257 276.19208 276.19208 44121.016 44121.016 -448.72606 -448.72606 Loop time of 87.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.190 hours/ns, 11.483 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.93 | 86.93 | 86.93 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021603 | 0.021603 | 0.021603 | 0.0 | 0.02 Output | 3.4175e-05 | 3.4175e-05 | 3.4175e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.14 Other | | 0.0102 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358738 ave 358738 max 358738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358738 Ave neighs/atom = 89.6845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.848824764723, Press = -0.402735357358912 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17510.49 -17510.49 -17653.257 -17653.257 276.19208 276.19208 44121.016 44121.016 -448.72606 -448.72606 98000 -17517.927 -17517.927 -17658.091 -17658.091 271.15627 271.15627 44052.73 44052.73 1890.8761 1890.8761 Loop time of 87.1537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.209 hours/ns, 11.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.001 | 87.001 | 87.001 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.02 Output | 4.0787e-05 | 4.0787e-05 | 4.0787e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.14 Other | | 0.01019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358802 ave 358802 max 358802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358802 Ave neighs/atom = 89.7005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.865928347355, Press = 0.206028945271182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17517.927 -17517.927 -17658.091 -17658.091 271.15627 271.15627 44052.73 44052.73 1890.8761 1890.8761 99000 -17512.165 -17512.165 -17654.677 -17654.677 275.69954 275.69954 44177.891 44177.891 -2936.3906 -2936.3906 Loop time of 87.3173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.255 hours/ns, 11.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.164 | 87.164 | 87.164 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.02 Output | 4.2159e-05 | 4.2159e-05 | 4.2159e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.14 Other | | 0.01019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359344 ave 359344 max 359344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359344 Ave neighs/atom = 89.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885187320347, Press = 0.179740092449332 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17512.165 -17512.165 -17654.677 -17654.677 275.69954 275.69954 44177.891 44177.891 -2936.3906 -2936.3906 100000 -17516.253 -17516.253 -17659.068 -17659.068 276.28523 276.28523 44087.626 44087.626 373.73525 373.73525 Loop time of 86.9521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.153 hours/ns, 11.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.799 | 86.799 | 86.799 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021532 | 0.021532 | 0.021532 | 0.0 | 0.02 Output | 4.0667e-05 | 4.0667e-05 | 4.0667e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357200 ave 357200 max 357200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357200 Ave neighs/atom = 89.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896340900058, Press = -0.545012204796535 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17516.253 -17516.253 -17659.068 -17659.068 276.28523 276.28523 44087.626 44087.626 373.73525 373.73525 101000 -17514.564 -17514.564 -17655.997 -17655.997 273.61166 273.61166 44081.664 44081.664 944.36246 944.36246 Loop time of 87.2486 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.096 | 87.096 | 87.096 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.02 Output | 4.2831e-05 | 4.2831e-05 | 4.2831e-05 | 0.0 | 0.00 Modify | 0.12119 | 0.12119 | 0.12119 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358068 ave 358068 max 358068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358068 Ave neighs/atom = 89.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886194729459, Press = 0.20491359214079 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17514.564 -17514.564 -17655.997 -17655.997 273.61166 273.61166 44081.664 44081.664 944.36246 944.36246 102000 -17519.24 -17519.24 -17659.248 -17659.248 270.85607 270.85607 44131.844 44131.844 -1584.3247 -1584.3247 Loop time of 87.1847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.218 hours/ns, 11.470 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.032 | 87.032 | 87.032 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.02 Output | 4.0757e-05 | 4.0757e-05 | 4.0757e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358976 ave 358976 max 358976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358976 Ave neighs/atom = 89.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878254806462, Press = -0.179721080443569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17519.24 -17519.24 -17659.248 -17659.248 270.85607 270.85607 44131.844 44131.844 -1584.3247 -1584.3247 103000 -17513.837 -17513.837 -17655.914 -17655.914 274.85763 274.85763 44066.148 44066.148 1524.0134 1524.0134 Loop time of 86.9259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.146 hours/ns, 11.504 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.773 | 86.773 | 86.773 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.02 Output | 4.1588e-05 | 4.1588e-05 | 4.1588e-05 | 0.0 | 0.00 Modify | 0.12105 | 0.12105 | 0.12105 | 0.0 | 0.14 Other | | 0.01018 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357408 ave 357408 max 357408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357408 Ave neighs/atom = 89.352 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880289982328, Press = -0.21424851979478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17513.837 -17513.837 -17655.914 -17655.914 274.85763 274.85763 44066.148 44066.148 1524.0134 1524.0134 104000 -17516.57 -17516.57 -17658.48 -17658.48 274.53566 274.53566 44110.135 44110.135 -465.3979 -465.3979 Loop time of 87.2143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.226 hours/ns, 11.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.061 | 87.061 | 87.061 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.02 Output | 3.9484e-05 | 3.9484e-05 | 3.9484e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359596 ave 359596 max 359596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359596 Ave neighs/atom = 89.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899235477056, Press = 0.471893784349413 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17516.57 -17516.57 -17658.48 -17658.48 274.53566 274.53566 44110.135 44110.135 -465.3979 -465.3979 105000 -17508.581 -17508.581 -17654.347 -17654.347 281.9941 281.9941 44159.418 44159.418 -2018.4563 -2018.4563 Loop time of 86.9766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.160 hours/ns, 11.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.824 | 86.824 | 86.824 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021483 | 0.021483 | 0.021483 | 0.0 | 0.02 Output | 4.1769e-05 | 4.1769e-05 | 4.1769e-05 | 0.0 | 0.00 Modify | 0.12104 | 0.12104 | 0.12104 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357868 ave 357868 max 357868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357868 Ave neighs/atom = 89.467 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.910607635403, Press = -0.675771298913828 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17508.581 -17508.581 -17654.347 -17654.347 281.9941 281.9941 44159.418 44159.418 -2018.4563 -2018.4563 106000 -17518.553 -17518.553 -17658.839 -17658.839 271.3943 271.3943 44049.03 44049.03 1923.9624 1923.9624 Loop time of 87.0717 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.187 hours/ns, 11.485 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.919 | 86.919 | 86.919 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021573 | 0.021573 | 0.021573 | 0.0 | 0.02 Output | 3.8633e-05 | 3.8633e-05 | 3.8633e-05 | 0.0 | 0.00 Modify | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.14 Other | | 0.01018 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357842 ave 357842 max 357842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357842 Ave neighs/atom = 89.4605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92297407119, Press = 0.0688624029675418 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17518.553 -17518.553 -17658.839 -17658.839 271.3943 271.3943 44049.03 44049.03 1923.9624 1923.9624 107000 -17512.683 -17512.683 -17655.045 -17655.045 275.40897 275.40897 44124.004 44124.004 -715.13799 -715.13799 Loop time of 87.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.221 hours/ns, 11.469 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.042 | 87.042 | 87.042 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021495 | 0.021495 | 0.021495 | 0.0 | 0.02 Output | 4.0997e-05 | 4.0997e-05 | 4.0997e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358954 ave 358954 max 358954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358954 Ave neighs/atom = 89.7385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.930600039744, Press = 0.166552518393599 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17512.683 -17512.683 -17655.045 -17655.045 275.40897 275.40897 44124.004 44124.004 -715.13799 -715.13799 108000 -17516.449 -17516.449 -17657.765 -17657.765 273.38686 273.38686 44107.908 44107.908 -361.69998 -361.69998 Loop time of 86.9741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.159 hours/ns, 11.498 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.821 | 86.821 | 86.821 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.02 Output | 4.3192e-05 | 4.3192e-05 | 4.3192e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.14 Other | | 0.01019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357968 ave 357968 max 357968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357968 Ave neighs/atom = 89.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929723329722, Press = -0.281929944124638 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17516.449 -17516.449 -17657.765 -17657.765 273.38686 273.38686 44107.908 44107.908 -361.69998 -361.69998 109000 -17513.269 -17513.269 -17655.506 -17655.506 275.16834 275.16834 44080.407 44080.407 1013.8958 1013.8958 Loop time of 87.0247 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.174 hours/ns, 11.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.872 | 86.872 | 86.872 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.02 Output | 4.263e-05 | 4.263e-05 | 4.263e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358208 ave 358208 max 358208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358208 Ave neighs/atom = 89.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932006336609, Press = 0.133478640154175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17513.269 -17513.269 -17655.506 -17655.506 275.16834 275.16834 44080.407 44080.407 1013.8958 1013.8958 110000 -17519.657 -17519.657 -17658.144 -17658.144 267.9127 267.9127 44158.993 44158.993 -2592.5153 -2592.5153 Loop time of 87.1593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.211 hours/ns, 11.473 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.006 | 87.006 | 87.006 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021639 | 0.021639 | 0.021639 | 0.0 | 0.02 Output | 4.1368e-05 | 4.1368e-05 | 4.1368e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359074 ave 359074 max 359074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359074 Ave neighs/atom = 89.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.918859213287, Press = 0.186793452861499 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17519.657 -17519.657 -17658.144 -17658.144 267.9127 267.9127 44158.993 44158.993 -2592.5153 -2592.5153 111000 -17514.133 -17514.133 -17655.444 -17655.444 273.3752 273.3752 44086.2 44086.2 757.86063 757.86063 Loop time of 87.0226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.173 hours/ns, 11.491 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.87 | 86.87 | 86.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.02 Output | 3.9545e-05 | 3.9545e-05 | 3.9545e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357120 ave 357120 max 357120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357120 Ave neighs/atom = 89.28 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917866294857, Press = -0.718597969319949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17514.133 -17514.133 -17655.444 -17655.444 273.3752 273.3752 44086.2 44086.2 757.86063 757.86063 112000 -17517.252 -17517.252 -17657.719 -17657.719 271.74438 271.74438 44068.437 44068.437 1285.6589 1285.6589 Loop time of 87.2111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.991 ns/day, 24.225 hours/ns, 11.466 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.058 | 87.058 | 87.058 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021515 | 0.021515 | 0.021515 | 0.0 | 0.02 Output | 4.2471e-05 | 4.2471e-05 | 4.2471e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.14 Other | | 0.01018 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358744 ave 358744 max 358744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358744 Ave neighs/atom = 89.686 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929751195818, Press = 0.394877951020384 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17517.252 -17517.252 -17657.719 -17657.719 271.74438 271.74438 44068.437 44068.437 1285.6589 1285.6589 113000 -17515.276 -17515.276 -17654.709 -17654.709 269.74287 269.74287 44138.068 44138.068 -1398.5953 -1398.5953 Loop time of 87.2481 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.236 hours/ns, 11.462 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.095 | 87.095 | 87.095 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021584 | 0.021584 | 0.021584 | 0.0 | 0.02 Output | 4.0025e-05 | 4.0025e-05 | 4.0025e-05 | 0.0 | 0.00 Modify | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358866 ave 358866 max 358866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358866 Ave neighs/atom = 89.7165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.942856647263, Press = -0.0342114535715722 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17515.276 -17515.276 -17654.709 -17654.709 269.74287 269.74287 44138.068 44138.068 -1398.5953 -1398.5953 114000 -17519.784 -17519.784 -17660.884 -17660.884 272.9667 272.9667 44075.634 44075.634 627.79028 627.79028 Loop time of 86.961 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.156 hours/ns, 11.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.808 | 86.808 | 86.808 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021546 | 0.021546 | 0.021546 | 0.0 | 0.02 Output | 4.1959e-05 | 4.1959e-05 | 4.1959e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.14 Other | | 0.01017 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358352 ave 358352 max 358352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358352 Ave neighs/atom = 89.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.941312009377, Press = -0.196441131389489 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17519.784 -17519.784 -17660.884 -17660.884 272.9667 272.9667 44075.634 44075.634 627.79028 627.79028 115000 -17513.52 -17513.52 -17657.117 -17657.117 277.79955 277.79955 44100.353 44100.353 45.121741 45.121741 Loop time of 86.9413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.150 hours/ns, 11.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.788 | 86.788 | 86.788 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021498 | 0.021498 | 0.021498 | 0.0 | 0.02 Output | 3.8723e-05 | 3.8723e-05 | 3.8723e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.14 Other | | 0.01019 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358574 ave 358574 max 358574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358574 Ave neighs/atom = 89.6435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.931378303298, Press = 0.180734795514799 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17513.52 -17513.52 -17657.117 -17657.117 277.79955 277.79955 44100.353 44100.353 45.121741 45.121741 116000 -17521.651 -17521.651 -17657.439 -17657.439 262.69082 262.69082 44117.767 44117.767 -906.28607 -906.28607 Loop time of 87.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.181 hours/ns, 11.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.898 | 86.898 | 86.898 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021552 | 0.021552 | 0.021552 | 0.0 | 0.02 Output | 4.0797e-05 | 4.0797e-05 | 4.0797e-05 | 0.0 | 0.00 Modify | 0.12115 | 0.12115 | 0.12115 | 0.0 | 0.14 Other | | 0.01014 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358198 ave 358198 max 358198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358198 Ave neighs/atom = 89.5495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.92162275779, Press = -0.162741532049704 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17521.651 -17521.651 -17657.439 -17657.439 262.69082 262.69082 44117.767 44117.767 -906.28607 -906.28607 117000 -17515.506 -17515.506 -17656.745 -17656.745 273.23552 273.23552 44050.595 44050.595 2135.0053 2135.0053 Loop time of 87.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.188 hours/ns, 11.484 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.924 | 86.924 | 86.924 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021446 | 0.021446 | 0.021446 | 0.0 | 0.02 Output | 3.7901e-05 | 3.7901e-05 | 3.7901e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358184 ave 358184 max 358184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358184 Ave neighs/atom = 89.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91411426062, Press = -0.205424763465383 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17515.506 -17515.506 -17656.745 -17656.745 273.23552 273.23552 44050.595 44050.595 2135.0053 2135.0053 118000 -17516.937 -17516.937 -17656.706 -17656.706 270.39215 270.39215 44106.6 44106.6 -332.22863 -332.22863 Loop time of 87.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.182 hours/ns, 11.487 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.901 | 86.901 | 86.901 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021607 | 0.021607 | 0.021607 | 0.0 | 0.02 Output | 4.0566e-05 | 4.0566e-05 | 4.0566e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359410 ave 359410 max 359410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359410 Ave neighs/atom = 89.8525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900430110618, Press = 0.653083766561064 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17516.937 -17516.937 -17656.706 -17656.706 270.39215 270.39215 44106.6 44106.6 -332.22863 -332.22863 119000 -17519.506 -17519.506 -17657.916 -17657.916 267.76317 267.76317 44122.278 44122.278 -1118.3647 -1118.3647 Loop time of 86.9645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.157 hours/ns, 11.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.812 | 86.812 | 86.812 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021482 | 0.021482 | 0.021482 | 0.0 | 0.02 Output | 3.705e-05 | 3.705e-05 | 3.705e-05 | 0.0 | 0.00 Modify | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358654 ave 358654 max 358654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358654 Ave neighs/atom = 89.6635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.902182317297, Press = -0.165493028808511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17519.506 -17519.506 -17657.916 -17657.916 267.76317 267.76317 44122.278 44122.278 -1118.3647 -1118.3647 120000 -17514.734 -17514.734 -17655.861 -17655.861 273.0186 273.0186 44077.627 44077.627 1031.4625 1031.4625 Loop time of 86.9635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.157 hours/ns, 11.499 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.811 | 86.811 | 86.811 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021476 | 0.021476 | 0.021476 | 0.0 | 0.02 Output | 4.0807e-05 | 4.0807e-05 | 4.0807e-05 | 0.0 | 0.00 Modify | 0.12101 | 0.12101 | 0.12101 | 0.0 | 0.14 Other | | 0.01018 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358110 ave 358110 max 358110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358110 Ave neighs/atom = 89.5275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.897948504133, Press = -0.0333559114607827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17514.734 -17514.734 -17655.861 -17655.861 273.0186 273.0186 44077.627 44077.627 1031.4625 1031.4625 121000 -17516.332 -17516.332 -17656.636 -17656.636 271.42788 271.42788 44114.089 44114.089 -606.68602 -606.68602 Loop time of 87.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.184 hours/ns, 11.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.908 | 86.908 | 86.908 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021481 | 0.021481 | 0.021481 | 0.0 | 0.02 Output | 3.725e-05 | 3.725e-05 | 3.725e-05 | 0.0 | 0.00 Modify | 0.1208 | 0.1208 | 0.1208 | 0.0 | 0.14 Other | | 0.0101 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359142 ave 359142 max 359142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359142 Ave neighs/atom = 89.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885151096719, Press = 0.184802259300897 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17516.332 -17516.332 -17656.636 -17656.636 271.42788 271.42788 44114.089 44114.089 -606.68602 -606.68602 122000 -17518.732 -17518.732 -17657.207 -17657.207 267.88903 267.88903 44111.089 44111.089 -595.99736 -595.99736 Loop time of 87.0129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.170 hours/ns, 11.493 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.86 | 86.86 | 86.86 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.02 Output | 3.4445e-05 | 3.4445e-05 | 3.4445e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.14 Other | | 0.01014 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358346 ave 358346 max 358346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358346 Ave neighs/atom = 89.5865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.880624965016, Press = -0.358199392123072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17518.732 -17518.732 -17657.207 -17657.207 267.88903 267.88903 44111.089 44111.089 -595.99736 -595.99736 123000 -17513.789 -17513.789 -17657.172 -17657.172 277.38496 277.38496 44057.431 44057.431 1806.3465 1806.3465 Loop time of 87.0014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.167 hours/ns, 11.494 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.849 | 86.849 | 86.849 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021461 | 0.021461 | 0.021461 | 0.0 | 0.02 Output | 3.6199e-05 | 3.6199e-05 | 3.6199e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.14 Other | | 0.01013 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358352 ave 358352 max 358352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358352 Ave neighs/atom = 89.588 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876904230182, Press = 0.0960471891760862 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17513.789 -17513.789 -17657.172 -17657.172 277.38496 277.38496 44057.431 44057.431 1806.3465 1806.3465 124000 -17515.557 -17515.557 -17656.883 -17656.883 273.40381 273.40381 44132.675 44132.675 -1289.4959 -1289.4959 Loop time of 86.9589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.155 hours/ns, 11.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.806 | 86.806 | 86.806 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021509 | 0.021509 | 0.021509 | 0.0 | 0.02 Output | 6.0815e-05 | 6.0815e-05 | 6.0815e-05 | 0.0 | 0.00 Modify | 0.12098 | 0.12098 | 0.12098 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359202 ave 359202 max 359202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359202 Ave neighs/atom = 89.8005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.881011842194, Press = 0.211713023001394 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17515.557 -17515.557 -17656.883 -17656.883 273.40381 273.40381 44132.675 44132.675 -1289.4959 -1289.4959 125000 -17517.251 -17517.251 -17658.281 -17658.281 272.8327 272.8327 44086.552 44086.552 436.77002 436.77002 Loop time of 86.8787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.133 hours/ns, 11.510 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.726 | 86.726 | 86.726 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.02 Output | 4.0256e-05 | 4.0256e-05 | 4.0256e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.14 Other | | 0.01018 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357760 ave 357760 max 357760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357760 Ave neighs/atom = 89.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.900049329137, Press = -0.379337724882069 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17517.251 -17517.251 -17658.281 -17658.281 272.8327 272.8327 44086.552 44086.552 436.77002 436.77002 126000 -17511.982 -17511.982 -17657.595 -17657.595 281.69822 281.69822 44079.625 44079.625 873.75661 873.75661 Loop time of 86.9439 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.151 hours/ns, 11.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.791 | 86.791 | 86.791 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021486 | 0.021486 | 0.021486 | 0.0 | 0.02 Output | 3.4556e-05 | 3.4556e-05 | 3.4556e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358434 ave 358434 max 358434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358434 Ave neighs/atom = 89.6085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907791811467, Press = 0.321691200504787 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17511.982 -17511.982 -17657.595 -17657.595 281.69822 281.69822 44079.625 44079.625 873.75661 873.75661 127000 -17517.858 -17517.858 -17657.879 -17657.879 270.88186 270.88186 44121.66 44121.66 -1036.4556 -1036.4556 Loop time of 87.0497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.180 hours/ns, 11.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.897 | 86.897 | 86.897 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021493 | 0.021493 | 0.021493 | 0.0 | 0.02 Output | 3.6759e-05 | 3.6759e-05 | 3.6759e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.14 Other | | 0.01014 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358714 ave 358714 max 358714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358714 Ave neighs/atom = 89.6785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91726719758, Press = 0.00937771018961956 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17517.858 -17517.858 -17657.879 -17657.879 270.88186 270.88186 44121.66 44121.66 -1036.4556 -1036.4556 128000 -17512.618 -17512.618 -17653.548 -17653.548 272.63927 272.63927 44101.914 44101.914 275.85887 275.85887 Loop time of 86.8612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.128 hours/ns, 11.513 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.709 | 86.709 | 86.709 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.02 Output | 3.6549e-05 | 3.6549e-05 | 3.6549e-05 | 0.0 | 0.00 Modify | 0.1209 | 0.1209 | 0.1209 | 0.0 | 0.14 Other | | 0.01015 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357828 ave 357828 max 357828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357828 Ave neighs/atom = 89.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932941438195, Press = -0.0710661408902034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17512.618 -17512.618 -17653.548 -17653.548 272.63927 272.63927 44101.914 44101.914 275.85887 275.85887 129000 -17516.941 -17516.941 -17656.608 -17656.608 270.19501 270.19501 44093.041 44093.041 351.31874 351.31874 Loop time of 87.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.179 hours/ns, 11.488 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.893 | 86.893 | 86.893 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02146 | 0.02146 | 0.02146 | 0.0 | 0.02 Output | 3.705e-05 | 3.705e-05 | 3.705e-05 | 0.0 | 0.00 Modify | 0.12081 | 0.12081 | 0.12081 | 0.0 | 0.14 Other | | 0.01016 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358958 ave 358958 max 358958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358958 Ave neighs/atom = 89.7395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.948639837996, Press = 0.0599052966369531 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17516.941 -17516.941 -17656.608 -17656.608 270.19501 270.19501 44093.041 44093.041 351.31874 351.31874 130000 -17512.556 -17512.556 -17654.851 -17654.851 275.27911 275.27911 44122.831 44122.831 -629.50131 -629.50131 Loop time of 87.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.992 ns/day, 24.192 hours/ns, 11.482 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.939 | 86.939 | 86.939 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021489 | 0.021489 | 0.021489 | 0.0 | 0.02 Output | 3.6899e-05 | 3.6899e-05 | 3.6899e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 0.14 Other | | 0.01014 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358760 ave 358760 max 358760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358760 Ave neighs/atom = 89.69 Neighbor list builds = 0 Dangerous builds = 0 44100.3526813562 LAMMPS calculation completed