LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8509989 2.8509989 2.8509989 Created orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.509989 28.509989 28.509989) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23173.4740665253 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_262519520678_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8494.5846 -8494.5846 -8559.9963 -8559.9963 253.15 253.15 23173.474 23173.474 3014.9777 3014.9777 1000 -8432.6768 -8432.6768 -8495.0167 -8495.0167 241.26196 241.26196 23467.497 23467.497 -119.96236 -119.96236 Loop time of 236.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.627 hours/ns, 4.233 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.74 | 235.74 | 235.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099731 | 0.099731 | 0.099731 | 0.0 | 0.04 Output | 0.00028117 | 0.00028117 | 0.00028117 | 0.0 | 0.00 Modify | 0.35886 | 0.35886 | 0.35886 | 0.0 | 0.15 Other | | 0.05976 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8432.6768 -8432.6768 -8495.0167 -8495.0167 241.26196 241.26196 23467.497 23467.497 -119.96236 -119.96236 2000 -8428.7943 -8428.7943 -8495.6678 -8495.6678 258.80714 258.80714 23439.311 23439.311 2090.8589 2090.8589 Loop time of 237.475 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.965 hours/ns, 4.211 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.93 | 236.93 | 236.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10319 | 0.10319 | 0.10319 | 0.0 | 0.04 Output | 0.00021409 | 0.00021409 | 0.00021409 | 0.0 | 0.00 Modify | 0.37933 | 0.37933 | 0.37933 | 0.0 | 0.16 Other | | 0.06238 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245292 ave 245292 max 245292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245292 Ave neighs/atom = 122.646 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8428.7943 -8428.7943 -8495.6678 -8495.6678 258.80714 258.80714 23439.311 23439.311 2090.8589 2090.8589 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.487 -2040.487 Loop time of 237.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.906 hours/ns, 4.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.71 | 236.71 | 236.71 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10438 | 0.10438 | 0.10438 | 0.0 | 0.04 Output | 0.00020883 | 0.00020883 | 0.00020883 | 0.0 | 0.00 Modify | 0.38269 | 0.38269 | 0.38269 | 0.0 | 0.16 Other | | 0.06274 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245742 ave 245742 max 245742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245742 Ave neighs/atom = 122.871 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8433.4256 -8433.4256 -8498.3593 -8498.3593 251.29997 251.29997 23484.727 23484.727 -2040.487 -2040.487 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52257 601.52257 Loop time of 239.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.394 hours/ns, 4.184 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.46 | 238.46 | 238.46 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.04 Output | 0.00020706 | 0.00020706 | 0.00020706 | 0.0 | 0.00 Modify | 0.38669 | 0.38669 | 0.38669 | 0.0 | 0.16 Other | | 0.06336 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244942 ave 244942 max 244942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244942 Ave neighs/atom = 122.471 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8429.1859 -8429.1859 -8496.2095 -8496.2095 259.38829 259.38829 23456.762 23456.762 601.52257 601.52257 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.655 253.655 23443.959 23443.959 1134.5039 1134.5039 Loop time of 235.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.394 hours/ns, 4.248 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.88 | 234.88 | 234.88 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10287 | 0.10287 | 0.10287 | 0.0 | 0.04 Output | 0.00016448 | 0.00016448 | 0.00016448 | 0.0 | 0.00 Modify | 0.37696 | 0.37696 | 0.37696 | 0.0 | 0.16 Other | | 0.06135 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245502 ave 245502 max 245502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245502 Ave neighs/atom = 122.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 250.869416233888, Press = -465.164461484365 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8432.3249 -8432.3249 -8497.8671 -8497.8671 253.655 253.655 23443.959 23443.959 1134.5039 1134.5039 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29328 -659.29328 Loop time of 232.968 on 1 procs for 1000 steps with 2000 atoms Performance: 0.371 ns/day, 64.713 hours/ns, 4.292 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 232.41 | 232.41 | 232.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10285 | 0.10285 | 0.10285 | 0.0 | 0.04 Output | 0.0001639 | 0.0001639 | 0.0001639 | 0.0 | 0.00 Modify | 0.39149 | 0.39149 | 0.39149 | 0.0 | 0.17 Other | | 0.0615 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245710 ave 245710 max 245710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245710 Ave neighs/atom = 122.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.824216409794, Press = -79.7231129843096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8435.0227 -8435.0227 -8499.7257 -8499.7257 250.40739 250.40739 23458.354 23458.354 -659.29328 -659.29328 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1163 -2079.1163 Loop time of 234.531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.148 hours/ns, 4.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.97 | 233.97 | 233.97 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10301 | 0.10301 | 0.10301 | 0.0 | 0.04 Output | 0.00020778 | 0.00020778 | 0.00020778 | 0.0 | 0.00 Modify | 0.39604 | 0.39604 | 0.39604 | 0.0 | 0.17 Other | | 0.06113 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245250 ave 245250 max 245250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245250 Ave neighs/atom = 122.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.139333940214, Press = 4.02548399612373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8430.3042 -8430.3042 -8496.2978 -8496.2978 255.40229 255.40229 23494.685 23494.685 -2079.1163 -2079.1163 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92564 246.92564 23442.649 23442.649 1279.4118 1279.4118 Loop time of 236.75 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.764 hours/ns, 4.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.18 | 236.18 | 236.18 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10429 | 0.10429 | 0.10429 | 0.0 | 0.04 Output | 0.00020381 | 0.00020381 | 0.00020381 | 0.0 | 0.00 Modify | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.17 Other | | 0.06199 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244836 ave 244836 max 244836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244836 Ave neighs/atom = 122.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.869508590905, Press = -4.01099032101444 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8433.7349 -8433.7349 -8497.5382 -8497.5382 246.92564 246.92564 23442.649 23442.649 1279.4118 1279.4118 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 Loop time of 238.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.123 hours/ns, 4.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.47 | 237.47 | 237.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10464 | 0.10464 | 0.10464 | 0.0 | 0.04 Output | 0.00016361 | 0.00016361 | 0.00016361 | 0.0 | 0.00 Modify | 0.40567 | 0.40567 | 0.40567 | 0.0 | 0.17 Other | | 0.06205 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245640 ave 245640 max 245640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245640 Ave neighs/atom = 122.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.490339723256, Press = -9.06252321578047 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8430.0672 -8430.0672 -8495.5638 -8495.5638 253.47855 253.47855 23463.483 23463.483 377.75773 377.75773 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68737 -234.68737 Loop time of 240.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.699 hours/ns, 4.165 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.54 | 239.54 | 239.54 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10468 | 0.10468 | 0.10468 | 0.0 | 0.04 Output | 0.00016538 | 0.00016538 | 0.00016538 | 0.0 | 0.00 Modify | 0.40944 | 0.40944 | 0.40944 | 0.0 | 0.17 Other | | 0.06289 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245326 ave 245326 max 245326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245326 Ave neighs/atom = 122.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808569254663, Press = -12.7610734180954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.2276 -8429.2276 -8495.7839 -8495.7839 257.57947 257.57947 23470.382 23470.382 -234.68737 -234.68737 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 Loop time of 241.257 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.016 hours/ns, 4.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.68 | 240.68 | 240.68 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.04 Output | 0.00016557 | 0.00016557 | 0.00016557 | 0.0 | 0.00 Modify | 0.41106 | 0.41106 | 0.41106 | 0.0 | 0.17 Other | | 0.06239 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245228 ave 245228 max 245228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245228 Ave neighs/atom = 122.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963450099407, Press = 3.14218999133529 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8432.0378 -8432.0378 -8497.0826 -8497.0826 251.73007 251.73007 23485.635 23485.635 -1917.8356 -1917.8356 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 Loop time of 237.105 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.863 hours/ns, 4.218 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.55 | 236.55 | 236.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.04 Output | 0.00016286 | 0.00016286 | 0.00016286 | 0.0 | 0.00 Modify | 0.39494 | 0.39494 | 0.39494 | 0.0 | 0.17 Other | | 0.06142 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244796 ave 244796 max 244796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244796 Ave neighs/atom = 122.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.118192451212, Press = -0.383478200376724 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8428.4439 -8428.4439 -8495.6826 -8495.6826 260.22056 260.22056 23418.316 23418.316 3664.0922 3664.0922 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.6219 -245.6219 Loop time of 241.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.212 hours/ns, 4.133 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.38 | 241.38 | 241.38 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10623 | 0.10623 | 0.10623 | 0.0 | 0.04 Output | 0.00016322 | 0.00016322 | 0.00016322 | 0.0 | 0.00 Modify | 0.41341 | 0.41341 | 0.41341 | 0.0 | 0.17 Other | | 0.0631 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246162 ave 246162 max 246162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246162 Ave neighs/atom = 123.081 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.966787181972, Press = -10.3584147208382 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8430.6143 -8430.6143 -8496.5121 -8496.5121 255.03162 255.03162 23465.114 23465.114 -245.6219 -245.6219 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 Loop time of 234.915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.254 hours/ns, 4.257 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.34 | 234.34 | 234.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 0.04 Output | 0.00046231 | 0.00046231 | 0.00046231 | 0.0 | 0.00 Modify | 0.40334 | 0.40334 | 0.40334 | 0.0 | 0.17 Other | | 0.06231 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245408 ave 245408 max 245408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245408 Ave neighs/atom = 122.704 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.879094446004, Press = -4.48648537811476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.0775 -8435.0775 -8497.5246 -8497.5246 241.67681 241.67681 23476.854 23476.854 -1467.7922 -1467.7922 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46939 733.46939 Loop time of 237.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.088 hours/ns, 4.203 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.34 | 237.34 | 237.34 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10497 | 0.10497 | 0.10497 | 0.0 | 0.04 Output | 0.00016236 | 0.00016236 | 0.00016236 | 0.0 | 0.00 Modify | 0.40516 | 0.40516 | 0.40516 | 0.0 | 0.17 Other | | 0.06229 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245054 ave 245054 max 245054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245054 Ave neighs/atom = 122.527 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.718011824097, Press = 2.69858457141242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.6834 -8429.6834 -8497.3416 -8497.3416 261.84425 261.84425 23450.672 23450.672 733.46939 733.46939 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.43999 248.43999 23435.66 23435.66 2110.6448 2110.6448 Loop time of 239.446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.513 hours/ns, 4.176 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.87 | 238.87 | 238.87 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.04 Output | 0.00021034 | 0.00021034 | 0.00021034 | 0.0 | 0.00 Modify | 0.40825 | 0.40825 | 0.40825 | 0.0 | 0.17 Other | | 0.06244 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245598 ave 245598 max 245598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245598 Ave neighs/atom = 122.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.644368769349, Press = -5.4786713125577 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8432.0141 -8432.0141 -8496.2087 -8496.2087 248.43999 248.43999 23435.66 23435.66 2110.6448 2110.6448 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.10509 252.10509 23479.491 23479.491 -2084.7627 -2084.7627 Loop time of 240.652 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.848 hours/ns, 4.155 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.08 | 240.08 | 240.08 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1047 | 0.1047 | 0.1047 | 0.0 | 0.04 Output | 0.00016504 | 0.00016504 | 0.00016504 | 0.0 | 0.00 Modify | 0.40626 | 0.40626 | 0.40626 | 0.0 | 0.17 Other | | 0.06235 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245888 ave 245888 max 245888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245888 Ave neighs/atom = 122.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.70630438804, Press = -4.05967826321084 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8434.219 -8434.219 -8499.3607 -8499.3607 252.10509 252.10509 23479.491 23479.491 -2084.7627 -2084.7627 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08796 259.08796 23453.144 23453.144 654.68057 654.68057 Loop time of 236.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.722 hours/ns, 4.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.03 | 236.03 | 236.03 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10279 | 0.10279 | 0.10279 | 0.0 | 0.04 Output | 0.00016499 | 0.00016499 | 0.00016499 | 0.0 | 0.00 Modify | 0.40125 | 0.40125 | 0.40125 | 0.0 | 0.17 Other | | 0.0622 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245048 ave 245048 max 245048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245048 Ave neighs/atom = 122.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.626990100884, Press = -1.09369615941949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8430.1304 -8430.1304 -8497.0764 -8497.0764 259.08796 259.08796 23453.144 23453.144 654.68057 654.68057 19000 -8432.7322 -8432.7322 -8496.2318 -8496.2318 245.74974 245.74974 23444.904 23444.904 1410.391 1410.391 Loop time of 237.176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.882 hours/ns, 4.216 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.61 | 236.61 | 236.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10455 | 0.10455 | 0.10455 | 0.0 | 0.04 Output | 0.00016393 | 0.00016393 | 0.00016393 | 0.0 | 0.00 Modify | 0.40266 | 0.40266 | 0.40266 | 0.0 | 0.17 Other | | 0.06249 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245536 ave 245536 max 245536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245536 Ave neighs/atom = 122.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.571809865323, Press = -2.81143463313686 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8432.7322 -8432.7322 -8496.2318 -8496.2318 245.74974 245.74974 23444.904 23444.904 1410.391 1410.391 20000 -8429.3853 -8429.3853 -8495.7947 -8495.7947 257.01108 257.01108 23498.177 23498.177 -2383.1949 -2383.1949 Loop time of 241.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.358 ns/day, 67.087 hours/ns, 4.141 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.93 | 240.93 | 240.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10568 | 0.10568 | 0.10568 | 0.0 | 0.04 Output | 0.00016845 | 0.00016845 | 0.00016845 | 0.0 | 0.00 Modify | 0.41168 | 0.41168 | 0.41168 | 0.0 | 0.17 Other | | 0.06225 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245804 ave 245804 max 245804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245804 Ave neighs/atom = 122.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.659817757562, Press = -4.53714717371293 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8429.3853 -8429.3853 -8495.7947 -8495.7947 257.01108 257.01108 23498.177 23498.177 -2383.1949 -2383.1949 21000 -8431.7673 -8431.7673 -8496.0563 -8496.0563 248.80501 248.80501 23449.736 23449.736 1078.2935 1078.2935 Loop time of 238.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.126 hours/ns, 4.201 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.48 | 237.48 | 237.48 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10452 | 0.10452 | 0.10452 | 0.0 | 0.04 Output | 0.00016966 | 0.00016966 | 0.00016966 | 0.0 | 0.00 Modify | 0.40529 | 0.40529 | 0.40529 | 0.0 | 0.17 Other | | 0.06306 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244834 ave 244834 max 244834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244834 Ave neighs/atom = 122.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781845491488, Press = 1.33172684657625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8431.7673 -8431.7673 -8496.0563 -8496.0563 248.80501 248.80501 23449.736 23449.736 1078.2935 1078.2935 22000 -8430.1533 -8430.1533 -8494.7533 -8494.7533 250.00867 250.00867 23426.09 23426.09 3095.0269 3095.0269 Loop time of 240.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.865 hours/ns, 4.154 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.13 | 240.13 | 240.13 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.04 Output | 0.00016404 | 0.00016404 | 0.00016404 | 0.0 | 0.00 Modify | 0.41523 | 0.41523 | 0.41523 | 0.0 | 0.17 Other | | 0.06308 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245488 ave 245488 max 245488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245488 Ave neighs/atom = 122.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.929515181591, Press = -4.77655144133072 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8430.1533 -8430.1533 -8494.7533 -8494.7533 250.00867 250.00867 23426.09 23426.09 3095.0269 3095.0269 23000 -8431.399 -8431.399 -8496.3342 -8496.3342 251.30587 251.30587 23479.653 23479.653 -1224.9179 -1224.9179 Loop time of 239.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.534 hours/ns, 4.175 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.94 | 238.94 | 238.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10531 | 0.10531 | 0.10531 | 0.0 | 0.04 Output | 0.00021049 | 0.00021049 | 0.00021049 | 0.0 | 0.00 Modify | 0.41118 | 0.41118 | 0.41118 | 0.0 | 0.17 Other | | 0.06289 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246024 ave 246024 max 246024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246024 Ave neighs/atom = 123.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.013337856481, Press = -2.81797467451943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8431.399 -8431.399 -8496.3342 -8496.3342 251.30587 251.30587 23479.653 23479.653 -1224.9179 -1224.9179 24000 -8434.1806 -8434.1806 -8497.0649 -8497.0649 243.36845 243.36845 23455.031 23455.031 273.37954 273.37954 Loop time of 238.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.203 hours/ns, 4.196 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.76 | 237.76 | 237.76 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.04 Output | 0.00020185 | 0.00020185 | 0.00020185 | 0.0 | 0.00 Modify | 0.40576 | 0.40576 | 0.40576 | 0.0 | 0.17 Other | | 0.06208 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245074 ave 245074 max 245074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245074 Ave neighs/atom = 122.537 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029400926317, Press = 0.324556513178096 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8434.1806 -8434.1806 -8497.0649 -8497.0649 243.36845 243.36845 23455.031 23455.031 273.37954 273.37954 25000 -8430.5853 -8430.5853 -8496.3431 -8496.3431 254.4893 254.4893 23458.114 23458.114 277.23948 277.23948 Loop time of 234.019 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.005 hours/ns, 4.273 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.45 | 233.45 | 233.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10396 | 0.10396 | 0.10396 | 0.0 | 0.04 Output | 0.00016357 | 0.00016357 | 0.00016357 | 0.0 | 0.00 Modify | 0.40263 | 0.40263 | 0.40263 | 0.0 | 0.17 Other | | 0.06225 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245652 ave 245652 max 245652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245652 Ave neighs/atom = 122.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.94263888803, Press = -2.5828487296474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8430.5853 -8430.5853 -8496.3431 -8496.3431 254.4893 254.4893 23458.114 23458.114 277.23948 277.23948 26000 -8431.7652 -8431.7652 -8494.9418 -8494.9418 244.49975 244.49975 23458.743 23458.743 683.97306 683.97306 Loop time of 236.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.662 hours/ns, 4.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.82 | 235.82 | 235.82 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10305 | 0.10305 | 0.10305 | 0.0 | 0.04 Output | 0.00016764 | 0.00016764 | 0.00016764 | 0.0 | 0.00 Modify | 0.3984 | 0.3984 | 0.3984 | 0.0 | 0.17 Other | | 0.06153 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245588 ave 245588 max 245588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245588 Ave neighs/atom = 122.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.006454740606, Press = -1.77601340452965 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8431.7652 -8431.7652 -8494.9418 -8494.9418 244.49975 244.49975 23458.743 23458.743 683.97306 683.97306 27000 -8430.4618 -8430.4618 -8494.5943 -8494.5943 248.1994 248.1994 23470.791 23470.791 3.686936 3.686936 Loop time of 237.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.905 hours/ns, 4.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.69 | 236.69 | 236.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.04 Output | 0.0001981 | 0.0001981 | 0.0001981 | 0.0 | 0.00 Modify | 0.40667 | 0.40667 | 0.40667 | 0.0 | 0.17 Other | | 0.06218 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245414 ave 245414 max 245414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245414 Ave neighs/atom = 122.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956658888533, Press = -0.734137448029702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8430.4618 -8430.4618 -8494.5943 -8494.5943 248.1994 248.1994 23470.791 23470.791 3.686936 3.686936 28000 -8434.1776 -8434.1776 -8500.4077 -8500.4077 256.31718 256.31718 23447.154 23447.154 196.16504 196.16504 Loop time of 233.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.889 hours/ns, 4.281 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.05 | 233.05 | 233.05 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10196 | 0.10196 | 0.10196 | 0.0 | 0.04 Output | 0.0001686 | 0.0001686 | 0.0001686 | 0.0 | 0.00 Modify | 0.38781 | 0.38781 | 0.38781 | 0.0 | 0.17 Other | | 0.06123 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245244 ave 245244 max 245244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245244 Ave neighs/atom = 122.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880452440487, Press = -2.59661177151258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8434.1776 -8434.1776 -8500.4077 -8500.4077 256.31718 256.31718 23447.154 23447.154 196.16504 196.16504 29000 -8429.226 -8429.226 -8496.122 -8496.122 258.89446 258.89446 23479.576 23479.576 -1054.2616 -1054.2616 Loop time of 239.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.408 hours/ns, 4.183 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.49 | 238.49 | 238.49 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.04 Output | 0.00021493 | 0.00021493 | 0.00021493 | 0.0 | 0.00 Modify | 0.4151 | 0.4151 | 0.4151 | 0.0 | 0.17 Other | | 0.06317 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245644 ave 245644 max 245644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245644 Ave neighs/atom = 122.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.865345281606, Press = -0.701395513749019 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8429.226 -8429.226 -8496.122 -8496.122 258.89446 258.89446 23479.576 23479.576 -1054.2616 -1054.2616 30000 -8433.4975 -8433.4975 -8499.6007 -8499.6007 255.82618 255.82618 23457.376 23457.376 -335.78767 -335.78767 Loop time of 235.906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.529 hours/ns, 4.239 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.33 | 235.33 | 235.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10495 | 0.10495 | 0.10495 | 0.0 | 0.04 Output | 0.00016512 | 0.00016512 | 0.00016512 | 0.0 | 0.00 Modify | 0.40435 | 0.40435 | 0.40435 | 0.0 | 0.17 Other | | 0.06216 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245058 ave 245058 max 245058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245058 Ave neighs/atom = 122.529 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889528960399, Press = -1.76611492915089 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8433.4975 -8433.4975 -8499.6007 -8499.6007 255.82618 255.82618 23457.376 23457.376 -335.78767 -335.78767 31000 -8431.4516 -8431.4516 -8496.3627 -8496.3627 251.21286 251.21286 23458.294 23458.294 497.81123 497.81123 Loop time of 237.372 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.937 hours/ns, 4.213 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.8 | 236.8 | 236.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10366 | 0.10366 | 0.10366 | 0.0 | 0.04 Output | 0.00021459 | 0.00021459 | 0.00021459 | 0.0 | 0.00 Modify | 0.40607 | 0.40607 | 0.40607 | 0.0 | 0.17 Other | | 0.06279 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245362 ave 245362 max 245362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245362 Ave neighs/atom = 122.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921674632566, Press = -2.0754144086244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8431.4516 -8431.4516 -8496.3627 -8496.3627 251.21286 251.21286 23458.294 23458.294 497.81123 497.81123 32000 -8431.9491 -8431.9491 -8497.1679 -8497.1679 252.40358 252.40358 23450.621 23450.621 723.17747 723.17747 Loop time of 238.706 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.307 hours/ns, 4.189 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.12 | 238.12 | 238.12 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.04 Output | 0.00016462 | 0.00016462 | 0.00016462 | 0.0 | 0.00 Modify | 0.41639 | 0.41639 | 0.41639 | 0.0 | 0.17 Other | | 0.06304 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245404 ave 245404 max 245404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245404 Ave neighs/atom = 122.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.869848355872, Press = -1.73830714470221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8431.9491 -8431.9491 -8497.1679 -8497.1679 252.40358 252.40358 23450.621 23450.621 723.17747 723.17747 33000 -8433.303 -8433.303 -8498.012 -8498.012 250.43026 250.43026 23478.594 23478.594 -1711.0147 -1711.0147 Loop time of 236.116 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.588 hours/ns, 4.235 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.55 | 235.55 | 235.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10373 | 0.10373 | 0.10373 | 0.0 | 0.04 Output | 0.00020813 | 0.00020813 | 0.00020813 | 0.0 | 0.00 Modify | 0.40164 | 0.40164 | 0.40164 | 0.0 | 0.17 Other | | 0.06183 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245448 ave 245448 max 245448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245448 Ave neighs/atom = 122.724 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858521062057, Press = -1.80132470176986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8433.303 -8433.303 -8498.012 -8498.012 250.43026 250.43026 23478.594 23478.594 -1711.0147 -1711.0147 34000 -8430.6595 -8430.6595 -8495.7924 -8495.7924 252.07135 252.07135 23465.286 23465.286 4.2129075 4.2129075 Loop time of 236.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.749 hours/ns, 4.225 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.12 | 236.12 | 236.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10391 | 0.10391 | 0.10391 | 0.0 | 0.04 Output | 0.00016469 | 0.00016469 | 0.00016469 | 0.0 | 0.00 Modify | 0.40501 | 0.40501 | 0.40501 | 0.0 | 0.17 Other | | 0.06242 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245018 ave 245018 max 245018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245018 Ave neighs/atom = 122.509 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.854428189189, Press = -0.770379613149311 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8430.6595 -8430.6595 -8495.7924 -8495.7924 252.07135 252.07135 23465.286 23465.286 4.2129075 4.2129075 35000 -8434.2438 -8434.2438 -8500.3393 -8500.3393 255.79664 255.79664 23442.73 23442.73 471.73293 471.73293 Loop time of 237.377 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.938 hours/ns, 4.213 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.81 | 236.81 | 236.81 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10478 | 0.10478 | 0.10478 | 0.0 | 0.04 Output | 0.00016391 | 0.00016391 | 0.00016391 | 0.0 | 0.00 Modify | 0.40034 | 0.40034 | 0.40034 | 0.0 | 0.17 Other | | 0.06123 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245386 ave 245386 max 245386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245386 Ave neighs/atom = 122.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.773091433673, Press = -2.20930785825415 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8434.2438 -8434.2438 -8500.3393 -8500.3393 255.79664 255.79664 23442.73 23442.73 471.73293 471.73293 36000 -8430.7171 -8430.7171 -8495.809 -8495.809 251.91256 251.91256 23481.97 23481.97 -1084.103 -1084.103 Loop time of 234.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.369 ns/day, 65.083 hours/ns, 4.268 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.74 | 233.74 | 233.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.04 Output | 0.00020641 | 0.00020641 | 0.00020641 | 0.0 | 0.00 Modify | 0.39707 | 0.39707 | 0.39707 | 0.0 | 0.17 Other | | 0.06145 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245668 ave 245668 max 245668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245668 Ave neighs/atom = 122.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.752629843664, Press = -2.53513726444389 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8430.7171 -8430.7171 -8495.809 -8495.809 251.91256 251.91256 23481.97 23481.97 -1084.103 -1084.103 37000 -8433.6146 -8433.6146 -8496.122 -8496.122 241.91001 241.91001 23446.14 23446.14 1137.4542 1137.4542 Loop time of 239.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.491 hours/ns, 4.178 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.79 | 238.79 | 238.79 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10521 | 0.10521 | 0.10521 | 0.0 | 0.04 Output | 0.00020137 | 0.00020137 | 0.00020137 | 0.0 | 0.00 Modify | 0.41178 | 0.41178 | 0.41178 | 0.0 | 0.17 Other | | 0.0624 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244814 ave 244814 max 244814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244814 Ave neighs/atom = 122.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.704366306815, Press = 0.115472691267686 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8433.6146 -8433.6146 -8496.122 -8496.122 241.91001 241.91001 23446.14 23446.14 1137.4542 1137.4542 38000 -8430.8744 -8430.8744 -8496.0862 -8496.0862 252.37621 252.37621 23463.313 23463.313 -10.867942 -10.867942 Loop time of 239.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.474 hours/ns, 4.179 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.74 | 238.74 | 238.74 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10377 | 0.10377 | 0.10377 | 0.0 | 0.04 Output | 0.00016527 | 0.00016527 | 0.00016527 | 0.0 | 0.00 Modify | 0.40364 | 0.40364 | 0.40364 | 0.0 | 0.17 Other | | 0.06285 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245496 ave 245496 max 245496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245496 Ave neighs/atom = 122.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.690229744296, Press = -2.34742155034741 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8430.8744 -8430.8744 -8496.0862 -8496.0862 252.37621 252.37621 23463.313 23463.313 -10.867942 -10.867942 39000 -8433.6432 -8433.6432 -8496.9174 -8496.9174 244.87802 244.87802 23471.422 23471.422 -961.32277 -961.32277 Loop time of 238.488 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.247 hours/ns, 4.193 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.91 | 237.91 | 237.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10436 | 0.10436 | 0.10436 | 0.0 | 0.04 Output | 0.00016609 | 0.00016609 | 0.00016609 | 0.0 | 0.00 Modify | 0.40557 | 0.40557 | 0.40557 | 0.0 | 0.17 Other | | 0.0635 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245284 ave 245284 max 245284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245284 Ave neighs/atom = 122.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.630639794324, Press = -0.716183017395992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8433.6432 -8433.6432 -8496.9174 -8496.9174 244.87802 244.87802 23471.422 23471.422 -961.32277 -961.32277 40000 -8430.1325 -8430.1325 -8496.115 -8496.115 255.35915 255.35915 23418.232 23418.232 3590.2663 3590.2663 Loop time of 243.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.354 ns/day, 67.708 hours/ns, 4.103 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 243.16 | 243.16 | 243.16 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10668 | 0.10668 | 0.10668 | 0.0 | 0.04 Output | 0.00016646 | 0.00016646 | 0.00016646 | 0.0 | 0.00 Modify | 0.42101 | 0.42101 | 0.42101 | 0.0 | 0.17 Other | | 0.0638 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245140 ave 245140 max 245140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245140 Ave neighs/atom = 122.57 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.580307778612, Press = -1.16846445925292 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8430.1325 -8430.1325 -8496.115 -8496.115 255.35915 255.35915 23418.232 23418.232 3590.2663 3590.2663 41000 -8430.5241 -8430.5241 -8496.8353 -8496.8353 256.63129 256.63129 23491.951 23491.951 -2151.5971 -2151.5971 Loop time of 240.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.919 hours/ns, 4.151 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.33 | 240.33 | 240.33 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10555 | 0.10555 | 0.10555 | 0.0 | 0.04 Output | 0.0001661 | 0.0001661 | 0.0001661 | 0.0 | 0.00 Modify | 0.41203 | 0.41203 | 0.41203 | 0.0 | 0.17 Other | | 0.06251 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246164 ave 246164 max 246164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246164 Ave neighs/atom = 123.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.576711069983, Press = -2.33385610242671 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8430.5241 -8430.5241 -8496.8353 -8496.8353 256.63129 256.63129 23491.951 23491.951 -2151.5971 -2151.5971 42000 -8430.5879 -8430.5879 -8495.0598 -8495.0598 249.51294 249.51294 23453.801 23453.801 1147.5561 1147.5561 Loop time of 242.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.249 hours/ns, 4.131 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.5 | 241.5 | 241.5 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10743 | 0.10743 | 0.10743 | 0.0 | 0.04 Output | 0.00019969 | 0.00019969 | 0.00019969 | 0.0 | 0.00 Modify | 0.42141 | 0.42141 | 0.42141 | 0.0 | 0.17 Other | | 0.06426 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244692 ave 244692 max 244692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244692 Ave neighs/atom = 122.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.679432140098, Press = 0.28916471261625 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8430.5879 -8430.5879 -8495.0598 -8495.0598 249.51294 249.51294 23453.801 23453.801 1147.5561 1147.5561 43000 -8429.8809 -8429.8809 -8496.6187 -8496.6187 258.28238 258.28238 23448.434 23448.434 1207.7732 1207.7732 Loop time of 242.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.282 hours/ns, 4.129 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.63 | 241.63 | 241.63 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1064 | 0.1064 | 0.1064 | 0.0 | 0.04 Output | 0.00016501 | 0.00016501 | 0.00016501 | 0.0 | 0.00 Modify | 0.41547 | 0.41547 | 0.41547 | 0.0 | 0.17 Other | | 0.06282 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245588 ave 245588 max 245588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245588 Ave neighs/atom = 122.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.692848263827, Press = -2.37743587623472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8429.8809 -8429.8809 -8496.6187 -8496.6187 258.28238 258.28238 23448.434 23448.434 1207.7732 1207.7732 44000 -8430.7367 -8430.7367 -8496.397 -8496.397 254.11184 254.11184 23477.306 23477.306 -959.98931 -959.98931 Loop time of 238.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.372 hours/ns, 4.185 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.36 | 238.36 | 238.36 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10567 | 0.10567 | 0.10567 | 0.0 | 0.04 Output | 0.00020532 | 0.00020532 | 0.00020532 | 0.0 | 0.00 Modify | 0.40812 | 0.40812 | 0.40812 | 0.0 | 0.17 Other | | 0.06307 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245586 ave 245586 max 245586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245586 Ave neighs/atom = 122.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.766052814949, Press = -2.22873447196853 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8430.7367 -8430.7367 -8496.397 -8496.397 254.11184 254.11184 23477.306 23477.306 -959.98931 -959.98931 45000 -8431.3397 -8431.3397 -8497.0108 -8497.0108 254.15392 254.15392 23471.271 23471.271 -803.0043 -803.0043 Loop time of 242.599 on 1 procs for 1000 steps with 2000 atoms Performance: 0.356 ns/day, 67.388 hours/ns, 4.122 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.01 | 242.01 | 242.01 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.04 Output | 0.0001644 | 0.0001644 | 0.0001644 | 0.0 | 0.00 Modify | 0.41794 | 0.41794 | 0.41794 | 0.0 | 0.17 Other | | 0.06382 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244966 ave 244966 max 244966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244966 Ave neighs/atom = 122.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.755766957592, Press = -0.387865846801076 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8431.3397 -8431.3397 -8497.0108 -8497.0108 254.15392 254.15392 23471.271 23471.271 -803.0043 -803.0043 46000 -8431.8364 -8431.8364 -8496.7797 -8496.7797 251.33755 251.33755 23456.859 23456.859 356.4771 356.4771 Loop time of 241.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.140 hours/ns, 4.137 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.11 | 241.11 | 241.11 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.04 Output | 0.00016422 | 0.00016422 | 0.00016422 | 0.0 | 0.00 Modify | 0.42129 | 0.42129 | 0.42129 | 0.0 | 0.17 Other | | 0.06326 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245234 ave 245234 max 245234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245234 Ave neighs/atom = 122.617 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760464842455, Press = -0.880833719040999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8431.8364 -8431.8364 -8496.7797 -8496.7797 251.33755 251.33755 23456.859 23456.859 356.4771 356.4771 47000 -8427.4052 -8427.4052 -8494.1599 -8494.1599 258.34741 258.34741 23477.357 23477.357 -310.61378 -310.61378 Loop time of 239.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.440 hours/ns, 4.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.61 | 238.61 | 238.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10578 | 0.10578 | 0.10578 | 0.0 | 0.04 Output | 0.00016664 | 0.00016664 | 0.00016664 | 0.0 | 0.00 Modify | 0.40871 | 0.40871 | 0.40871 | 0.0 | 0.17 Other | | 0.06311 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245532 ave 245532 max 245532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245532 Ave neighs/atom = 122.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820617698144, Press = -1.61515026259664 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8427.4052 -8427.4052 -8494.1599 -8494.1599 258.34741 258.34741 23477.357 23477.357 -310.61378 -310.61378 48000 -8431.2533 -8431.2533 -8494.9993 -8494.9993 246.7034 246.7034 23477.937 23477.937 -766.32068 -766.32068 Loop time of 237.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.977 hours/ns, 4.210 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.94 | 236.94 | 236.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10457 | 0.10457 | 0.10457 | 0.0 | 0.04 Output | 0.00019452 | 0.00019452 | 0.00019452 | 0.0 | 0.00 Modify | 0.40484 | 0.40484 | 0.40484 | 0.0 | 0.17 Other | | 0.06232 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245066 ave 245066 max 245066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245066 Ave neighs/atom = 122.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83539167528, Press = -0.881658353278437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8431.2533 -8431.2533 -8494.9993 -8494.9993 246.7034 246.7034 23477.937 23477.937 -766.32068 -766.32068 49000 -8429.5705 -8429.5705 -8495.0024 -8495.0024 253.22819 253.22819 23423.133 23423.133 3526.5757 3526.5757 Loop time of 237.115 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.865 hours/ns, 4.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.55 | 236.55 | 236.55 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10486 | 0.10486 | 0.10486 | 0.0 | 0.04 Output | 0.00016362 | 0.00016362 | 0.00016362 | 0.0 | 0.00 Modify | 0.40019 | 0.40019 | 0.40019 | 0.0 | 0.17 Other | | 0.06226 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245044 ave 245044 max 245044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245044 Ave neighs/atom = 122.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84785411518, Press = -1.50714381948199 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8429.5705 -8429.5705 -8495.0024 -8495.0024 253.22819 253.22819 23423.133 23423.133 3526.5757 3526.5757 50000 -8432.3027 -8432.3027 -8497.9652 -8497.9652 254.12058 254.12058 23503.382 23503.382 -3277.7322 -3277.7322 Loop time of 242.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.237 hours/ns, 4.131 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 | 241.47 | 241.47 | 241.47 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.04 Output | 0.00022362 | 0.00022362 | 0.00022362 | 0.0 | 0.00 Modify | 0.41313 | 0.41313 | 0.41313 | 0.0 | 0.17 Other | | 0.06327 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246056 ave 246056 max 246056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246056 Ave neighs/atom = 123.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.837848612, Press = -2.02428395119385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8432.3027 -8432.3027 -8497.9652 -8497.9652 254.12058 254.12058 23503.382 23503.382 -3277.7322 -3277.7322 51000 -8431.4201 -8431.4201 -8497.823 -8497.823 256.9862 256.9862 23463.456 23463.456 -397.22721 -397.22721 Loop time of 241.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.218 hours/ns, 4.133 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.41 | 241.41 | 241.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10505 | 0.10505 | 0.10505 | 0.0 | 0.04 Output | 0.00016346 | 0.00016346 | 0.00016346 | 0.0 | 0.00 Modify | 0.40827 | 0.40827 | 0.40827 | 0.0 | 0.17 Other | | 0.06207 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244498 ave 244498 max 244498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244498 Ave neighs/atom = 122.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843527747656, Press = -0.299775416226272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8431.4201 -8431.4201 -8497.823 -8497.823 256.9862 256.9862 23463.456 23463.456 -397.22721 -397.22721 52000 -8432.6044 -8432.6044 -8497.5224 -8497.5224 251.23926 251.23926 23449.042 23449.042 660.60317 660.60317 Loop time of 239.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.535 hours/ns, 4.175 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.95 | 238.95 | 238.95 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10533 | 0.10533 | 0.10533 | 0.0 | 0.04 Output | 0.0012187 | 0.0012187 | 0.0012187 | 0.0 | 0.00 Modify | 0.40904 | 0.40904 | 0.40904 | 0.0 | 0.17 Other | | 0.0629 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245242 ave 245242 max 245242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245242 Ave neighs/atom = 122.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.801254353691, Press = -1.19107979811274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8432.6044 -8432.6044 -8497.5224 -8497.5224 251.23926 251.23926 23449.042 23449.042 660.60317 660.60317 53000 -8431.049 -8431.049 -8496.0297 -8496.0297 251.48222 251.48222 23466.345 23466.345 -163.81494 -163.81494 Loop time of 239.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.630 hours/ns, 4.169 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.29 | 239.29 | 239.29 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10556 | 0.10556 | 0.10556 | 0.0 | 0.04 Output | 0.00016334 | 0.00016334 | 0.00016334 | 0.0 | 0.00 Modify | 0.40898 | 0.40898 | 0.40898 | 0.0 | 0.17 Other | | 0.06295 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245650 ave 245650 max 245650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245650 Ave neighs/atom = 122.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797662006311, Press = -0.764366359584681 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8431.049 -8431.049 -8496.0297 -8496.0297 251.48222 251.48222 23466.345 23466.345 -163.81494 -163.81494 54000 -8430.2603 -8430.2603 -8496.805 -8496.805 257.53484 257.53484 23468.995 23468.995 -463.45243 -463.45243 Loop time of 239.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.439 hours/ns, 4.181 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.6 | 238.6 | 238.6 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10534 | 0.10534 | 0.10534 | 0.0 | 0.04 Output | 0.00021062 | 0.00021062 | 0.00021062 | 0.0 | 0.00 Modify | 0.41036 | 0.41036 | 0.41036 | 0.0 | 0.17 Other | | 0.06306 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245238 ave 245238 max 245238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245238 Ave neighs/atom = 122.619 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.799658172276, Press = -1.32082010899013 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8430.2603 -8430.2603 -8496.805 -8496.805 257.53484 257.53484 23468.995 23468.995 -463.45243 -463.45243 55000 -8430.8201 -8430.8201 -8496.5953 -8496.5953 254.55658 254.55658 23468.822 23468.822 -514.66255 -514.66255 Loop time of 238.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.363 hours/ns, 4.186 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.32 | 238.32 | 238.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10577 | 0.10577 | 0.10577 | 0.0 | 0.04 Output | 0.00016613 | 0.00016613 | 0.00016613 | 0.0 | 0.00 Modify | 0.41617 | 0.41617 | 0.41617 | 0.0 | 0.17 Other | | 0.06339 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245360 ave 245360 max 245360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245360 Ave neighs/atom = 122.68 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813158095822, Press = -1.86221162403212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8430.8201 -8430.8201 -8496.5953 -8496.5953 254.55658 254.55658 23468.822 23468.822 -514.66255 -514.66255 56000 -8430.9681 -8430.9681 -8496.2656 -8496.2656 252.708 252.708 23477.572 23477.572 -1174.0558 -1174.0558 Loop time of 240.197 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.721 hours/ns, 4.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.62 | 239.62 | 239.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10431 | 0.10431 | 0.10431 | 0.0 | 0.04 Output | 0.0001652 | 0.0001652 | 0.0001652 | 0.0 | 0.00 Modify | 0.40631 | 0.40631 | 0.40631 | 0.0 | 0.17 Other | | 0.06253 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245340 ave 245340 max 245340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245340 Ave neighs/atom = 122.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820408663856, Press = 0.170362149250843 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8430.9681 -8430.9681 -8496.2656 -8496.2656 252.708 252.708 23477.572 23477.572 -1174.0558 -1174.0558 57000 -8431.1688 -8431.1688 -8496.7488 -8496.7488 253.80139 253.80139 23404.367 23404.367 4521.9426 4521.9426 Loop time of 240.384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.773 hours/ns, 4.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.8 | 239.8 | 239.8 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.04 Output | 0.00016665 | 0.00016665 | 0.00016665 | 0.0 | 0.00 Modify | 0.41226 | 0.41226 | 0.41226 | 0.0 | 0.17 Other | | 0.06331 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245288 ave 245288 max 245288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245288 Ave neighs/atom = 122.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.830122681939, Press = -0.899389326488385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8431.1688 -8431.1688 -8496.7488 -8496.7488 253.80139 253.80139 23404.367 23404.367 4521.9426 4521.9426 58000 -8430.3751 -8430.3751 -8494.8308 -8494.8308 249.45032 249.45032 23484.196 23484.196 -1164.8693 -1164.8693 Loop time of 242.135 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.260 hours/ns, 4.130 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.56 | 241.56 | 241.56 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10513 | 0.10513 | 0.10513 | 0.0 | 0.04 Output | 0.00016427 | 0.00016427 | 0.00016427 | 0.0 | 0.00 Modify | 0.41028 | 0.41028 | 0.41028 | 0.0 | 0.17 Other | | 0.0626 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246480 ave 246480 max 246480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246480 Ave neighs/atom = 123.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.844714093733, Press = -1.24778047616045 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8430.3751 -8430.3751 -8494.8308 -8494.8308 249.45032 249.45032 23484.196 23484.196 -1164.8693 -1164.8693 59000 -8431.8488 -8431.8488 -8496.4829 -8496.4829 250.14063 250.14063 23457.015 23457.015 398.14307 398.14307 Loop time of 240.993 on 1 procs for 1000 steps with 2000 atoms Performance: 0.359 ns/day, 66.942 hours/ns, 4.150 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.42 | 240.42 | 240.42 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10437 | 0.10437 | 0.10437 | 0.0 | 0.04 Output | 0.00016565 | 0.00016565 | 0.00016565 | 0.0 | 0.00 Modify | 0.40738 | 0.40738 | 0.40738 | 0.0 | 0.17 Other | | 0.06274 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245130 ave 245130 max 245130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245130 Ave neighs/atom = 122.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.846752108107, Press = -0.701120544827636 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8431.8488 -8431.8488 -8496.4829 -8496.4829 250.14063 250.14063 23457.015 23457.015 398.14307 398.14307 60000 -8434.2498 -8434.2498 -8499.2093 -8499.2093 251.39998 251.39998 23454.107 23454.107 -48.232493 -48.232493 Loop time of 236.55 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.708 hours/ns, 4.227 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.98 | 235.98 | 235.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10361 | 0.10361 | 0.10361 | 0.0 | 0.04 Output | 0.0001647 | 0.0001647 | 0.0001647 | 0.0 | 0.00 Modify | 0.40294 | 0.40294 | 0.40294 | 0.0 | 0.17 Other | | 0.06222 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245432 ave 245432 max 245432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245432 Ave neighs/atom = 122.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.840415997228, Press = -0.795765770912511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8434.2498 -8434.2498 -8499.2093 -8499.2093 251.39998 251.39998 23454.107 23454.107 -48.232493 -48.232493 61000 -8430.7549 -8430.7549 -8496.6848 -8496.6848 255.15554 255.15554 23475.988 23475.988 -910.54183 -910.54183 Loop time of 238.265 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.185 hours/ns, 4.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.69 | 237.69 | 237.69 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10427 | 0.10427 | 0.10427 | 0.0 | 0.04 Output | 0.0001644 | 0.0001644 | 0.0001644 | 0.0 | 0.00 Modify | 0.40525 | 0.40525 | 0.40525 | 0.0 | 0.17 Other | | 0.06262 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245516 ave 245516 max 245516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245516 Ave neighs/atom = 122.758 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.815384057623, Press = -1.23310442113382 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8430.7549 -8430.7549 -8496.6848 -8496.6848 255.15554 255.15554 23475.988 23475.988 -910.54183 -910.54183 62000 -8433.199 -8433.199 -8497.7956 -8497.7956 249.99541 249.99541 23455.828 23455.828 181.29039 181.29039 Loop time of 235.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.367 ns/day, 65.352 hours/ns, 4.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.7 | 234.7 | 234.7 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10352 | 0.10352 | 0.10352 | 0.0 | 0.04 Output | 0.00016514 | 0.00016514 | 0.00016514 | 0.0 | 0.00 Modify | 0.40146 | 0.40146 | 0.40146 | 0.0 | 0.17 Other | | 0.06194 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245108 ave 245108 max 245108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245108 Ave neighs/atom = 122.554 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777883597066, Press = -0.31232587870911 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8433.199 -8433.199 -8497.7956 -8497.7956 249.99541 249.99541 23455.828 23455.828 181.29039 181.29039 63000 -8433.2634 -8433.2634 -8498.8339 -8498.8339 253.76459 253.76459 23431.606 23431.606 1765.1175 1765.1175 Loop time of 236.616 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.727 hours/ns, 4.226 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.06 | 236.06 | 236.06 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10231 | 0.10231 | 0.10231 | 0.0 | 0.04 Output | 0.0001641 | 0.0001641 | 0.0001641 | 0.0 | 0.00 Modify | 0.39681 | 0.39681 | 0.39681 | 0.0 | 0.17 Other | | 0.06184 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245588 ave 245588 max 245588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245588 Ave neighs/atom = 122.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781986746655, Press = -1.09017087817312 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8433.2634 -8433.2634 -8498.8339 -8498.8339 253.76459 253.76459 23431.606 23431.606 1765.1175 1765.1175 64000 -8429.1882 -8429.1882 -8495.0521 -8495.0521 254.90014 254.90014 23486.265 23486.265 -1304.8938 -1304.8938 Loop time of 239.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.361 ns/day, 66.396 hours/ns, 4.184 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.45 | 238.45 | 238.45 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 0.04 Output | 0.00020397 | 0.00020397 | 0.00020397 | 0.0 | 0.00 Modify | 0.40571 | 0.40571 | 0.40571 | 0.0 | 0.17 Other | | 0.06226 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245866 ave 245866 max 245866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245866 Ave neighs/atom = 122.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.772751155961, Press = -1.52430359177878 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8429.1882 -8429.1882 -8495.0521 -8495.0521 254.90014 254.90014 23486.265 23486.265 -1304.8938 -1304.8938 65000 -8432.5855 -8432.5855 -8498.957 -8498.957 256.86471 256.86471 23479.191 23479.191 -1766.4957 -1766.4957 Loop time of 241.99 on 1 procs for 1000 steps with 2000 atoms Performance: 0.357 ns/day, 67.219 hours/ns, 4.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 241.41 | 241.41 | 241.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.04 Output | 0.00016547 | 0.00016547 | 0.00016547 | 0.0 | 0.00 Modify | 0.4112 | 0.4112 | 0.4112 | 0.0 | 0.17 Other | | 0.06208 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244956 ave 244956 max 244956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244956 Ave neighs/atom = 122.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.811487034591, Press = -0.320929469308525 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8432.5855 -8432.5855 -8498.957 -8498.957 256.86471 256.86471 23479.191 23479.191 -1766.4957 -1766.4957 66000 -8428.5607 -8428.5607 -8494.6223 -8494.6223 255.66509 255.66509 23420.526 23420.526 3745.2973 3745.2973 Loop time of 236.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.761 hours/ns, 4.224 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.17 | 236.17 | 236.17 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10443 | 0.10443 | 0.10443 | 0.0 | 0.04 Output | 0.00020893 | 0.00020893 | 0.00020893 | 0.0 | 0.00 Modify | 0.40403 | 0.40403 | 0.40403 | 0.0 | 0.17 Other | | 0.06197 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245068 ave 245068 max 245068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245068 Ave neighs/atom = 122.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.832388567321, Press = -0.68804242325407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8428.5607 -8428.5607 -8494.6223 -8494.6223 255.66509 255.66509 23420.526 23420.526 3745.2973 3745.2973 67000 -8432.6745 -8432.6745 -8495.7404 -8495.7404 244.07148 244.07148 23480.014 23480.014 -1192.1391 -1192.1391 Loop time of 240.004 on 1 procs for 1000 steps with 2000 atoms Performance: 0.360 ns/day, 66.668 hours/ns, 4.167 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.43 | 239.43 | 239.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10454 | 0.10454 | 0.10454 | 0.0 | 0.04 Output | 0.00016604 | 0.00016604 | 0.00016604 | 0.0 | 0.00 Modify | 0.40669 | 0.40669 | 0.40669 | 0.0 | 0.17 Other | | 0.06327 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246192 ave 246192 max 246192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246192 Ave neighs/atom = 123.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.860946422713, Press = -2.17537671386259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8432.6745 -8432.6745 -8495.7404 -8495.7404 244.07148 244.07148 23480.014 23480.014 -1192.1391 -1192.1391 68000 -8431.1131 -8431.1131 -8497.9845 -8497.9845 258.79906 258.79906 23478.717 23478.717 -1505.2874 -1505.2874 Loop time of 236.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.365 ns/day, 65.826 hours/ns, 4.220 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.4 | 236.4 | 236.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.04 Output | 0.00020542 | 0.00020542 | 0.00020542 | 0.0 | 0.00 Modify | 0.40214 | 0.40214 | 0.40214 | 0.0 | 0.17 Other | | 0.06248 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244872 ave 244872 max 244872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244872 Ave neighs/atom = 122.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901527756821, Press = 0.0944088074778221 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8431.1131 -8431.1131 -8497.9845 -8497.9845 258.79906 258.79906 23478.717 23478.717 -1505.2874 -1505.2874 69000 -8430.057 -8430.057 -8495.607 -8495.607 253.68512 253.68512 23451.6 23451.6 1186.191 1186.191 Loop time of 237.193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.364 ns/day, 65.887 hours/ns, 4.216 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.62 | 236.62 | 236.62 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10388 | 0.10388 | 0.10388 | 0.0 | 0.04 Output | 0.00020785 | 0.00020785 | 0.00020785 | 0.0 | 0.00 Modify | 0.40247 | 0.40247 | 0.40247 | 0.0 | 0.17 Other | | 0.06195 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 244906 ave 244906 max 244906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244906 Ave neighs/atom = 122.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.933835967667, Press = -0.74312176193123 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8430.057 -8430.057 -8495.607 -8495.607 253.68512 253.68512 23451.6 23451.6 1186.191 1186.191 70000 -8431.6085 -8431.6085 -8497.1894 -8497.1894 253.80479 253.80479 23472.14 23472.14 -740.03661 -740.03661 Loop time of 238.593 on 1 procs for 1000 steps with 2000 atoms Performance: 0.362 ns/day, 66.276 hours/ns, 4.191 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.02 | 238.02 | 238.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.04 Output | 0.00016532 | 0.00016532 | 0.00016532 | 0.0 | 0.00 Modify | 0.40813 | 0.40813 | 0.40813 | 0.0 | 0.17 Other | | 0.06285 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245474 ave 245474 max 245474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245474 Ave neighs/atom = 122.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95800271084, Press = -0.659994621216693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8431.6085 -8431.6085 -8497.1894 -8497.1894 253.80479 253.80479 23472.14 23472.14 -740.03661 -740.03661 71000 -8432.2299 -8432.2299 -8497.8801 -8497.8801 254.073 254.073 23448.227 23448.227 710.37622 710.37622 Loop time of 236.235 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.621 hours/ns, 4.233 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.67 | 235.67 | 235.67 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10329 | 0.10329 | 0.10329 | 0.0 | 0.04 Output | 0.00016568 | 0.00016568 | 0.00016568 | 0.0 | 0.00 Modify | 0.39783 | 0.39783 | 0.39783 | 0.0 | 0.17 Other | | 0.0617 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245172 ave 245172 max 245172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245172 Ave neighs/atom = 122.586 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.987415511269, Press = -0.98062360864373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8432.2299 -8432.2299 -8497.8801 -8497.8801 254.073 254.073 23448.227 23448.227 710.37622 710.37622 72000 -8434.3149 -8434.3149 -8497.9683 -8497.9683 246.34513 246.34513 23489.726 23489.726 -2563.8413 -2563.8413 Loop time of 236.179 on 1 procs for 1000 steps with 2000 atoms Performance: 0.366 ns/day, 65.605 hours/ns, 4.234 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.61 | 235.61 | 235.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10424 | 0.10424 | 0.10424 | 0.0 | 0.04 Output | 0.0001664 | 0.0001664 | 0.0001664 | 0.0 | 0.00 Modify | 0.4021 | 0.4021 | 0.4021 | 0.0 | 0.17 Other | | 0.06219 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245708 ave 245708 max 245708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245708 Ave neighs/atom = 122.854 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97280054563, Press = -0.909007262603782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8434.3149 -8434.3149 -8497.9683 -8497.9683 246.34513 246.34513 23489.726 23489.726 -2563.8413 -2563.8413 73000 -8431.6011 -8431.6011 -8497.8323 -8497.8323 256.3217 256.3217 23434.613 23434.613 1825.615 1825.615 Loop time of 237.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.363 ns/day, 66.094 hours/ns, 4.203 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.37 | 237.37 | 237.37 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10418 | 0.10418 | 0.10418 | 0.0 | 0.04 Output | 0.00016522 | 0.00016522 | 0.00016522 | 0.0 | 0.00 Modify | 0.40219 | 0.40219 | 0.40219 | 0.0 | 0.17 Other | | 0.06203 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 245042 ave 245042 max 245042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 245042 Ave neighs/atom = 122.521 Neighbor list builds = 0 Dangerous builds = 0 23463.0637010627 LAMMPS calculation completed