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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (40.446508 40.446508 40.446508) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 66167.250676169 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_618133763375_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66167.251 66167.251 2112.3697 2112.3697 1000 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.95656 -248.95656 Loop time of 172.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.499 ns/day, 48.050 hours/ns, 5.781 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.49 | 172.49 | 172.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.06 Output | 0.00020624 | 0.00020624 | 0.00020624 | 0.0 | 0.00 Modify | 0.36482 | 0.36482 | 0.36482 | 0.0 | 0.21 Other | | 0.01617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.95656 -248.95656 2000 -13178.94 -13178.94 -13304.54 -13304.54 242.98079 242.98079 67203.139 67203.139 -180.66683 -180.66683 Loop time of 95.0371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.909 ns/day, 26.399 hours/ns, 10.522 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.791 | 94.791 | 94.791 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023185 | 0.023185 | 0.023185 | 0.0 | 0.02 Output | 9.2874e-05 | 9.2874e-05 | 9.2874e-05 | 0.0 | 0.00 Modify | 0.17543 | 0.17543 | 0.17543 | 0.0 | 0.18 Other | | 0.04714 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312564 ave 312564 max 312564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312564 Ave neighs/atom = 78.141 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13178.94 -13178.94 -13304.54 -13304.54 242.98079 242.98079 67203.139 67203.139 -180.66683 -180.66683 3000 -13170.651 -13170.651 -13301.179 -13301.179 252.51631 252.51631 67202.708 67202.708 22.70788 22.70788 Loop time of 91.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.383 hours/ns, 10.944 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.141 | 91.141 | 91.141 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023582 | 0.023582 | 0.023582 | 0.0 | 0.03 Output | 0.00019239 | 0.00019239 | 0.00019239 | 0.0 | 0.00 Modify | 0.19897 | 0.19897 | 0.19897 | 0.0 | 0.22 Other | | 0.01294 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13170.651 -13170.651 -13301.179 -13301.179 252.51631 252.51631 67202.708 67202.708 22.70788 22.70788 4000 -13175.94 -13175.94 -13307.218 -13307.218 253.96614 253.96614 67165.92 67165.92 120.226 120.226 Loop time of 94.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.356 hours/ns, 10.540 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.622 | 94.622 | 94.622 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04869 | 0.04869 | 0.04869 | 0.0 | 0.05 Output | 0.00013334 | 0.00013334 | 0.00013334 | 0.0 | 0.00 Modify | 0.19444 | 0.19444 | 0.19444 | 0.0 | 0.20 Other | | 0.01548 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312576 ave 312576 max 312576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312576 Ave neighs/atom = 78.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13175.94 -13175.94 -13307.218 -13307.218 253.96614 253.96614 67165.92 67165.92 120.226 120.226 5000 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67097 230.67097 Loop time of 94.7716 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.325 hours/ns, 10.552 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.502 | 94.502 | 94.502 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023972 | 0.023972 | 0.023972 | 0.0 | 0.03 Output | 7.5e-05 | 7.5e-05 | 7.5e-05 | 0.0 | 0.00 Modify | 0.22101 | 0.22101 | 0.22101 | 0.0 | 0.23 Other | | 0.02411 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312512 ave 312512 max 312512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312512 Ave neighs/atom = 78.128 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.807028824687, Press = 249.421428244437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67097 230.67097 6000 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3732 -1156.3732 Loop time of 95.6889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.903 ns/day, 26.580 hours/ns, 10.451 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.382 | 95.382 | 95.382 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071639 | 0.071639 | 0.071639 | 0.0 | 0.07 Output | 7.2987e-05 | 7.2987e-05 | 7.2987e-05 | 0.0 | 0.00 Modify | 0.20155 | 0.20155 | 0.20155 | 0.0 | 0.21 Other | | 0.03364 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312592 ave 312592 max 312592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312592 Ave neighs/atom = 78.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748104051594, Press = 22.0990903254362 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3732 -1156.3732 7000 -13175.972 -13175.972 -13304.809 -13304.809 249.24484 249.24484 67225.233 67225.233 -491.66571 -491.66571 Loop time of 78.04 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.678 hours/ns, 12.814 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.841 | 77.841 | 77.841 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028061 | 0.028061 | 0.028061 | 0.0 | 0.04 Output | 0.00020944 | 0.00020944 | 0.00020944 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.19 Other | | 0.02245 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312480 ave 312480 max 312480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312480 Ave neighs/atom = 78.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078730297961, Press = -12.9996403938058 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13175.972 -13175.972 -13304.809 -13304.809 249.24484 249.24484 67225.233 67225.233 -491.66571 -491.66571 8000 -13171.558 -13171.558 -13302.198 -13302.198 252.73242 252.73242 67123.274 67123.274 919.07866 919.07866 Loop time of 90.7169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.199 hours/ns, 11.023 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.437 | 90.437 | 90.437 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071423 | 0.071423 | 0.071423 | 0.0 | 0.08 Output | 6.7447e-05 | 6.7447e-05 | 6.7447e-05 | 0.0 | 0.00 Modify | 0.17465 | 0.17465 | 0.17465 | 0.0 | 0.19 Other | | 0.03409 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312476 ave 312476 max 312476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312476 Ave neighs/atom = 78.119 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089216389558, Press = 1.48642819956639 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13171.558 -13171.558 -13302.198 -13302.198 252.73242 252.73242 67123.274 67123.274 919.07866 919.07866 9000 -13172.873 -13172.873 -13304.654 -13304.654 254.93953 254.93953 67182.791 67182.791 129.20235 129.20235 Loop time of 88.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 0.981 ns/day, 24.468 hours/ns, 11.353 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.839 | 87.839 | 87.839 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025451 | 0.025451 | 0.025451 | 0.0 | 0.03 Output | 5.0975e-05 | 5.0975e-05 | 5.0975e-05 | 0.0 | 0.00 Modify | 0.183 | 0.183 | 0.183 | 0.0 | 0.21 Other | | 0.03601 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312610 ave 312610 max 312610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312610 Ave neighs/atom = 78.1525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194111417779, Press = 6.99768948000334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13172.873 -13172.873 -13304.654 -13304.654 254.93953 254.93953 67182.791 67182.791 129.20235 129.20235 10000 -13173.704 -13173.704 -13303.68 -13303.68 251.44883 251.44883 67210.722 67210.722 -209.62354 -209.62354 Loop time of 93.1332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.928 ns/day, 25.870 hours/ns, 10.737 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.878 | 92.878 | 92.878 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025958 | 0.025958 | 0.025958 | 0.0 | 0.03 Output | 7.8738e-05 | 7.8738e-05 | 7.8738e-05 | 0.0 | 0.00 Modify | 0.20528 | 0.20528 | 0.20528 | 0.0 | 0.22 Other | | 0.0242 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312554 ave 312554 max 312554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312554 Ave neighs/atom = 78.1385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215606446814, Press = 2.80001493333462 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13173.704 -13173.704 -13303.68 -13303.68 251.44883 251.44883 67210.722 67210.722 -209.62354 -209.62354 11000 -13175.592 -13175.592 -13305.858 -13305.858 252.00906 252.00906 67186.318 67186.318 -29.587198 -29.587198 Loop time of 84.0002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.333 hours/ns, 11.905 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.762 | 83.762 | 83.762 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026225 | 0.026225 | 0.026225 | 0.0 | 0.03 Output | 7.8487e-05 | 7.8487e-05 | 7.8487e-05 | 0.0 | 0.00 Modify | 0.19486 | 0.19486 | 0.19486 | 0.0 | 0.23 Other | | 0.01683 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312608 ave 312608 max 312608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312608 Ave neighs/atom = 78.152 Neighbor list builds = 0 Dangerous builds = 0 67190.6030678625 LAMMPS calculation completed = -3.78025654217488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13109.893 -13109.893 -13273.735 -13273.735 316.96289 316.96289 67421.901 67421.901 99.254729 99.254729 12000 -13108.148 -13108.148 -13269.985 -13269.985 313.0833 313.0833 67573.514 67573.514 -1368.418 -1368.418 Loop time of 70.8227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.220 ns/day, 19.673 hours/ns, 14.120 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.645 | 70.645 | 70.645 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024944 | 0.024944 | 0.024944 | 0.0 | 0.04 Output | 7.8818e-05 | 7.8818e-05 | 7.8818e-05 | 0.0 | 0.00 Modify | 0.1395 | 0.1395 | 0.1395 | 0.0 | 0.20 Other | | 0.01295 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312604 ave 312604 max 312604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312604 Ave neighs/atom = 78.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831586355914, Press = -5.8102655978435 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13108.148 -13108.148 -13269.985 -13269.985 313.0833 313.0833 67573.514 67573.514 -1368.418 -1368.418 13000 -13108.537 -13108.537 -13271.135 -13271.135 314.55564 314.55564 67492.604 67492.604 -546.99241 -546.99241 Loop time of 69.5824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.328 hours/ns, 14.371 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.411 | 69.411 | 69.411 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024131 | 0.024131 | 0.024131 | 0.0 | 0.03 Output | 8.9448e-05 | 8.9448e-05 | 8.9448e-05 | 0.0 | 0.00 Modify | 0.13494 | 0.13494 | 0.13494 | 0.0 | 0.19 Other | | 0.01193 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312456 ave 312456 max 312456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312456 Ave neighs/atom = 78.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.887321223651, Press = 5.52228939814443 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13108.537 -13108.537 -13271.135 -13271.135 314.55564 314.55564 67492.604 67492.604 -546.99241 -546.99241 14000 -13103.836 -13103.836 -13270.275 -13270.275 321.98829 321.98829 67393.48 67393.48 665.64042 665.64042 Loop time of 71.1913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.775 hours/ns, 14.047 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.022 | 71.022 | 71.022 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023906 | 0.023906 | 0.023906 | 0.0 | 0.03 Output | 6.0974e-05 | 6.0974e-05 | 6.0974e-05 | 0.0 | 0.00 Modify | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.19 Other | | 0.01207 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312604 ave 312604 max 312604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312604 Ave neighs/atom = 78.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.158063560318, Press = -0.782919537282699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13103.836 -13103.836 -13270.275 -13270.275 321.98829 321.98829 67393.48 67393.48 665.64042 665.64042 15000 -13111.239 -13111.239 -13272.693 -13272.693 312.34314 312.34314 67454.354 67454.354 -227.18542 -227.18542 Loop time of 72.5881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.190 ns/day, 20.163 hours/ns, 13.776 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.406 | 72.406 | 72.406 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.04 Output | 7.5252e-05 | 7.5252e-05 | 7.5252e-05 | 0.0 | 0.00 Modify | 0.14299 | 0.14299 | 0.14299 | 0.0 | 0.20 Other | | 0.0134 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312660 ave 312660 max 312660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312660 Ave neighs/atom = 78.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.222462882467, Press = -3.12654370299259 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13111.239 -13111.239 -13272.693 -13272.693 312.34314 312.34314 67454.354 67454.354 -227.18542 -227.18542 16000 -13103.862 -13103.862 -13266.85 -13266.85 315.31216 315.31216 67556.997 67556.997 -932.435 -932.435 Loop time of 71.1612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.214 ns/day, 19.767 hours/ns, 14.053 timesteps/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.971 | 70.971 | 70.971 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 0.04 Output | 8.5199e-05 | 8.5199e-05 | 8.5199e-05 | 0.0 | 0.00 Modify | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.21 Other | | 0.01419 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312532 ave 312532 max 312532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312532 Ave neighs/atom = 78.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.350524868684, Press = 0.267440366056156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.862 -13103.862 -13266.85 -13266.85 315.31216 315.31216 67556.997 67556.997 -932.435 -932.435 17000 -13110.672 -13110.672 -13270.725 -13270.725 309.63266 309.63266 67391.21 67391.21 582.59191 582.59191 Loop time of 67.0371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.289 ns/day, 18.621 hours/ns, 14.917 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.855 | 66.855 | 66.855 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025655 | 0.025655 | 0.025655 | 0.0 | 0.04 Output | 7.974e-05 | 7.974e-05 | 7.974e-05 | 0.0 | 0.00 Modify | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.21 Other | | 0.01484 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312508 ave 312508 max 312508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312508 Ave neighs/atom = 78.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403209094639, Press = 3.14593182500766 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13110.672 -13110.672 -13270.725 -13270.725 309.63266 309.63266 67391.21 67391.21 582.59191 582.59191 18000 -13108.024 -13108.024 -13271.082 -13271.082 315.44738 315.44738 67393.083 67393.083 616.95453 616.95453 Loop time of 66.2365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.399 hours/ns, 15.097 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.058 | 66.058 | 66.058 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025001 | 0.025001 | 0.025001 | 0.0 | 0.04 Output | 8.8125e-05 | 8.8125e-05 | 8.8125e-05 | 0.0 | 0.00 Modify | 0.13993 | 0.13993 | 0.13993 | 0.0 | 0.21 Other | | 0.01379 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312536 ave 312536 max 312536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312536 Ave neighs/atom = 78.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395265064214, Press = -1.48139024139091 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13108.024 -13108.024 -13271.082 -13271.082 315.44738 315.44738 67393.083 67393.083 616.95453 616.95453 19000 -13111.603 -13111.603 -13273.09 -13273.09 312.40767 312.40767 67471.506 67471.506 -533.81608 -533.81608 Loop time of 66.2947 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.415 hours/ns, 15.084 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.112 | 66.112 | 66.112 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025936 | 0.025936 | 0.025936 | 0.0 | 0.04 Output | 7.5242e-05 | 7.5242e-05 | 7.5242e-05 | 0.0 | 0.00 Modify | 0.14129 | 0.14129 | 0.14129 | 0.0 | 0.21 Other | | 0.01502 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312608 ave 312608 max 312608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312608 Ave neighs/atom = 78.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.275164412656, Press = -1.08659398384871 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13111.603 -13111.603 -13273.09 -13273.09 312.40767 312.40767 67471.506 67471.506 -533.81608 -533.81608 20000 -13108.08 -13108.08 -13272.063 -13272.063 317.23538 317.23538 67456.123 67456.123 -196.12979 -196.12979 Loop time of 66.1728 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.381 hours/ns, 15.112 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.002 | 66.002 | 66.002 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024447 | 0.024447 | 0.024447 | 0.0 | 0.04 Output | 7.9249e-05 | 7.9249e-05 | 7.9249e-05 | 0.0 | 0.00 Modify | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.20 Other | | 0.01243 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312548 ave 312548 max 312548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312548 Ave neighs/atom = 78.137 Neighbor list builds = 0 Dangerous builds = 0 67446.5394927535 LAMMPS calculation completed 06275 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13153.203 -13153.203 -13290.841 -13290.841 266.26859 266.26859 67193.483 67193.483 1064.5172 1064.5172 21000 -13149.11 -13149.11 -13290.978 -13290.978 274.45465 274.45465 67159.854 67159.854 1480.0801 1480.0801 Loop time of 65.2951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.138 hours/ns, 15.315 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.115 | 65.115 | 65.115 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0246 | 0.0246 | 0.0246 | 0.0 | 0.04 Output | 0.00019885 | 0.00019885 | 0.00019885 | 0.0 | 0.00 Modify | 0.14068 | 0.14068 | 0.14068 | 0.0 | 0.22 Other | | 0.01463 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312680 ave 312680 max 312680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312680 Ave neighs/atom = 78.17 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.713995452572, Press = 2.02419320992729 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13149.11 -13149.11 -13290.978 -13290.978 274.45465 274.45465 67159.854 67159.854 1480.0801 1480.0801 22000 -13153.37 -13153.37 -13293.683 -13293.683 271.44473 271.44473 67163.583 67163.583 1208.3813 1208.3813 Loop time of 66.204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.390 hours/ns, 15.105 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.021 | 66.021 | 66.021 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025237 | 0.025237 | 0.025237 | 0.0 | 0.04 Output | 8.5671e-05 | 8.5671e-05 | 8.5671e-05 | 0.0 | 0.00 Modify | 0.14338 | 0.14338 | 0.14338 | 0.0 | 0.22 Other | | 0.01469 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312614 ave 312614 max 312614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312614 Ave neighs/atom = 78.1535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.759052478153, Press = 2.49315959968526 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13153.37 -13153.37 -13293.683 -13293.683 271.44473 271.44473 67163.583 67163.583 1208.3813 1208.3813 23000 -13149.927 -13149.927 -13291.667 -13291.667 274.20682 274.20682 67265.946 67265.946 210.63713 210.63713 Loop time of 65.263 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.129 hours/ns, 15.323 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.1 | 65.1 | 65.1 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023532 | 0.023532 | 0.023532 | 0.0 | 0.04 Output | 8.2806e-05 | 8.2806e-05 | 8.2806e-05 | 0.0 | 0.00 Modify | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.20 Other | | 0.01113 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312628 ave 312628 max 312628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312628 Ave neighs/atom = 78.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86233594588, Press = 1.49677819035067 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13149.927 -13149.927 -13291.667 -13291.667 274.20682 274.20682 67265.946 67265.946 210.63713 210.63713 24000 -13156.535 -13156.535 -13295.614 -13295.614 269.05732 269.05732 67268.555 67268.555 -116.65249 -116.65249 Loop time of 65.1436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.095 hours/ns, 15.351 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.979 | 64.979 | 64.979 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023171 | 0.023171 | 0.023171 | 0.0 | 0.04 Output | 0.00023598 | 0.00023598 | 0.00023598 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.20 Other | | 0.01129 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312616 ave 312616 max 312616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312616 Ave neighs/atom = 78.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828608486613, Press = 1.37606067563147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13156.535 -13156.535 -13295.614 -13295.614 269.05732 269.05732 67268.555 67268.555 -116.65249 -116.65249 25000 -13153.495 -13153.495 -13293.558 -13293.558 270.95976 270.95976 67305.738 67305.738 -412.07596 -412.07596 Loop time of 65.6493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.236 hours/ns, 15.232 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.469 | 65.469 | 65.469 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025117 | 0.025117 | 0.025117 | 0.0 | 0.04 Output | 8.518e-05 | 8.518e-05 | 8.518e-05 | 0.0 | 0.00 Modify | 0.14056 | 0.14056 | 0.14056 | 0.0 | 0.21 Other | | 0.01406 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312558 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844121719369, Press = 0.167943964430667 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13153.495 -13153.495 -13293.558 -13293.558 270.95976 270.95976 67305.738 67305.738 -412.07596 -412.07596 26000 -13148.843 -13148.843 -13291.116 -13291.116 275.23829 275.23829 67347.379 67347.379 -637.6204 -637.6204 Loop time of 66.3123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.420 hours/ns, 15.080 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.124 | 66.124 | 66.124 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024816 | 0.024816 | 0.024816 | 0.0 | 0.04 Output | 7.4099e-05 | 7.4099e-05 | 7.4099e-05 | 0.0 | 0.00 Modify | 0.14913 | 0.14913 | 0.14913 | 0.0 | 0.22 Other | | 0.01396 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312640 ave 312640 max 312640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312640 Ave neighs/atom = 78.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885919870545, Press = -0.0333317002613093 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13148.843 -13148.843 -13291.116 -13291.116 275.23829 275.23829 67347.379 67347.379 -637.6204 -637.6204 27000 -13152.753 -13152.753 -13293.417 -13293.417 272.12392 272.12392 67339.413 67339.413 -777.42264 -777.42264 Loop time of 65.7152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.254 hours/ns, 15.217 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.536 | 65.536 | 65.536 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024515 | 0.024515 | 0.024515 | 0.0 | 0.04 Output | 7.8247e-05 | 7.8247e-05 | 7.8247e-05 | 0.0 | 0.00 Modify | 0.1404 | 0.1404 | 0.1404 | 0.0 | 0.21 Other | | 0.01376 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312540 ave 312540 max 312540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312540 Ave neighs/atom = 78.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.979418438818, Press = -1.24912714151005 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13152.753 -13152.753 -13293.417 -13293.417 272.12392 272.12392 67339.413 67339.413 -777.42264 -777.42264 28000 -13148.63 -13148.63 -13289.411 -13289.411 272.35103 272.35103 67304.906 67304.906 -64.789823 -64.789823 Loop time of 65.5347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.204 hours/ns, 15.259 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.356 | 65.356 | 65.356 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024507 | 0.024507 | 0.024507 | 0.0 | 0.04 Output | 0.00010666 | 0.00010666 | 0.00010666 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.21 Other | | 0.01358 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312484 ave 312484 max 312484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312484 Ave neighs/atom = 78.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.021674468348, Press = -0.915587066607631 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13148.63 -13148.63 -13289.411 -13289.411 272.35103 272.35103 67304.906 67304.906 -64.789823 -64.789823 29000 -13153.369 -13153.369 -13293.662 -13293.662 271.4056 271.4056 67265.579 67265.579 68.498333 68.498333 Loop time of 65.5657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.213 hours/ns, 15.252 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.389 | 65.389 | 65.389 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024284 | 0.024284 | 0.024284 | 0.0 | 0.04 Output | 7.3297e-05 | 7.3297e-05 | 7.3297e-05 | 0.0 | 0.00 Modify | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.21 Other | | 0.01334 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312546 ave 312546 max 312546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312546 Ave neighs/atom = 78.1365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.053739778814, Press = -0.534530235860702 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13153.369 -13153.369 -13293.662 -13293.662 271.4056 271.4056 67265.579 67265.579 68.498333 68.498333 30000 -13151.323 -13151.323 -13292.374 -13292.374 272.87205 272.87205 67244.037 67244.037 404.83065 404.83065 Loop time of 65.5859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.218 hours/ns, 15.247 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.408 | 65.408 | 65.408 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02426 | 0.02426 | 0.02426 | 0.0 | 0.04 Output | 0.00016866 | 0.00016866 | 0.00016866 | 0.0 | 0.00 Modify | 0.13985 | 0.13985 | 0.13985 | 0.0 | 0.21 Other | | 0.01325 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312598 ave 312598 max 312598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312598 Ave neighs/atom = 78.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.056262618074, Press = -0.26213595840042 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13151.323 -13151.323 -13292.374 -13292.374 272.87205 272.87205 67244.037 67244.037 404.83065 404.83065 31000 -13155.474 -13155.474 -13294.306 -13294.306 268.58011 268.58011 67237.582 67237.582 286.44347 286.44347 Loop time of 65.5541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.209 hours/ns, 15.255 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.376 | 65.376 | | 66.282 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.03 Output | 7.0311e-05 | 7.0311e-05 | 7.0311e-05 | 0.0 | 0.00 Modify | 0.12655 | 0.12655 | 0.12655 | 0.0 | 0.19 Other | | 0.01107 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312528 ave 312528 max 312528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312528 Ave neighs/atom = 78.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639543596183, Press = 1.54716823379364 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13086.98 -13086.98 -13257.48 -13257.48 329.84419 329.84419 67597.523 67597.523 -636.76312 -636.76312 32000 -13090.78 -13090.78 -13262.052 -13262.052 331.33688 331.33688 67415.725 67415.725 1104.25 1104.25 Loop time of 66.443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.456 hours/ns, 15.051 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.283 | 66.283 | 66.283 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022703 | 0.022703 | 0.022703 | 0.0 | 0.03 Output | 6.3018e-05 | 6.3018e-05 | 6.3018e-05 | 0.0 | 0.00 Modify | 0.12627 | 0.12627 | 0.12627 | 0.0 | 0.19 Other | | 0.01098 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.614189437095, Press = -0.841115621953239 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13090.78 -13090.78 -13262.052 -13262.052 331.33688 331.33688 67415.725 67415.725 1104.25 1104.25 33000 -13086.27 -13086.27 -13256.887 -13256.887 330.07059 330.07059 67614.308 67614.308 -733.17339 -733.17339 Loop time of 66.5724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.298 ns/day, 18.492 hours/ns, 15.021 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.399 | 66.399 | 66.399 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024573 | 0.024573 | 0.024573 | 0.0 | 0.04 Output | 7.5511e-05 | 7.5511e-05 | 7.5511e-05 | 0.0 | 0.00 Modify | 0.13476 | 0.13476 | 0.13476 | 0.0 | 0.20 Other | | 0.01362 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312606 ave 312606 max 312606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312606 Ave neighs/atom = 78.1515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570831209204, Press = -0.0920318545888098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13086.27 -13086.27 -13256.887 -13256.887 330.07059 330.07059 67614.308 67614.308 -733.17339 -733.17339 34000 -13091.783 -13091.783 -13261.926 -13261.926 329.15282 329.15282 67479.618 67479.618 427.99119 427.99119 Loop time of 65.7506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.264 hours/ns, 15.209 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.594 | 65.594 | 65.594 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02241 | 0.02241 | 0.02241 | 0.0 | 0.03 Output | 7.5772e-05 | 7.5772e-05 | 7.5772e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 0.19 Other | | 0.01112 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312434 ave 312434 max 312434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312434 Ave neighs/atom = 78.1085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.554075868423, Press = 0.259763292579131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13091.783 -13091.783 -13261.926 -13261.926 329.15282 329.15282 67479.618 67479.618 427.99119 427.99119 35000 -13085.426 -13085.426 -13257.751 -13257.751 333.37364 333.37364 67542.237 67542.237 44.547145 44.547145 Loop time of 65.8371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.682 | 65.682 | 65.682 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.03 Output | 4.6367e-05 | 4.6367e-05 | 4.6367e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.18 Other | | 0.011 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312528 ave 312528 max 312528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312528 Ave neighs/atom = 78.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.589071174595, Press = -0.152448028871851 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13085.426 -13085.426 -13257.751 -13257.751 333.37364 333.37364 67542.237 67542.237 44.547145 44.547145 36000 -13085.283 -13085.283 -13257.049 -13257.049 332.2927 332.2927 67492.953 67492.953 571.29281 571.29281 Loop time of 65.7977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.277 hours/ns, 15.198 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.638 | 65.638 | 65.638 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023302 | 0.023302 | 0.023302 | 0.0 | 0.04 Output | 0.00015094 | 0.00015094 | 0.00015094 | 0.0 | 0.00 Modify | 0.12269 | 0.12269 | 0.12269 | 0.0 | 0.19 Other | | 0.01325 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312516 ave 312516 max 312516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312516 Ave neighs/atom = 78.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.588956840397, Press = 0.484148296084432 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13085.283 -13085.283 -13257.049 -13257.049 332.2927 332.2927 67492.953 67492.953 571.29281 571.29281 37000 -13087.128 -13087.128 -13258.08 -13258.08 330.71726 330.71726 67595.583 67595.583 -599.71915 -599.71915 Loop time of 66.2321 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.398 hours/ns, 15.098 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.073 | 66.073 | 66.073 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023168 | 0.023168 | 0.023168 | 0.0 | 0.03 Output | 0.00022959 | 0.00022959 | 0.00022959 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.19 Other | | 0.01243 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312600 ave 312600 max 312600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312600 Ave neighs/atom = 78.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.593278849987, Press = -1.81745994527952 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13087.128 -13087.128 -13258.08 -13258.08 330.71726 330.71726 67595.583 67595.583 -599.71915 -599.71915 38000 -13086.701 -13086.701 -13256.602 -13256.602 328.68506 328.68506 67539.989 67539.989 94.086791 94.086791 Loop time of 66.2939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.303 ns/day, 18.415 hours/ns, 15.084 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.134 | 66.134 | 66.134 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023434 | 0.023434 | 0.023434 | 0.0 | 0.04 Output | 8.4869e-05 | 8.4869e-05 | 8.4869e-05 | 0.0 | 0.00 Modify | 0.12345 | 0.12345 | 0.12345 | 0.0 | 0.19 Other | | 0.01306 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312480 ave 312480 max 312480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312480 Ave neighs/atom = 78.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.616577534412, Press = 1.53750885664628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.701 -13086.701 -13256.602 -13256.602 328.68506 328.68506 67539.989 67539.989 94.086791 94.086791 39000 -13087.98 -13087.98 -13260.529 -13260.529 333.80675 333.80675 67523.227 67523.227 45.024573 45.024573 Loop time of 66.2243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.396 hours/ns, 15.100 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.06 | 66.06 | 66.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024639 | 0.024639 | 0.024639 | 0.0 | 0.04 Output | 7.0974e-05 | 7.0974e-05 | 7.0974e-05 | 0.0 | 0.00 Modify | 0.12367 | 0.12367 | 0.12367 | 0.0 | 0.19 Other | | 0.01621 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312550 ave 312550 max 312550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312550 Ave neighs/atom = 78.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.628279088066, Press = -0.617391670727948 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13087.98 -13087.98 -13260.529 -13260.529 333.80675 333.80675 67523.227 67523.227 45.024573 45.024573 40000 -13087.309 -13087.309 -13259.186 -13259.186 332.50795 332.50795 67554.563 67554.563 -245.9963 -245.9963 Loop time of 66.0203 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.339 hours/ns, 15.147 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.861 | 65.861 | 65.861 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023188 | 0.023188 | 0.023188 | 0.0 | 0.04 Output | 9.597e-05 | 9.597e-05 | 9.597e-05 | 0.0 | 0.00 Modify | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.19 Other | | 0.01346 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312510 ave 312510 max 312510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312510 Ave neighs/atom = 78.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620459471539, Press = 0.375443022287541 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13087.309 -13087.309 -13259.186 -13259.186 332.50795 332.50795 67554.563 67554.563 -245.9963 -245.9963 41000 -13086.047 -13086.047 -13260.665 -13260.665 337.81073 337.81073 67506.227 67506.227 248.94526 248.94526 Loop time of 66.0935 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.359 hours/ns, 15.130 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.934 | 65.934 | 65.934 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.03 Output | 3.696e-05 | 3.696e-05 | 3.696e-05 | 0.0 | 0.00 Modify | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.19 Other | | 0.01367 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312472 ave 312472 max 312472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312472 Ave neighs/atom = 78.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.647382294829, Press = -0.300721863715699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13086.047 -13086.047 -13260.665 -13260.665 337.81073 337.81073 67506.227 67506.227 248.94526 248.94526 42000 -13092.321 -13092.321 -13263.8 -13263.8 331.73819 331.73819 67605.795 67605.795 -1177.5612 -1177.5612 Loop time of 66.1072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.307 ns/day, 18.363 hours/ns, 15.127 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.951 | 65.951 | 65.951 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022226 | 0.022226 | 0.022226 | 0.0 | 0.03 Output | 5.8139e-05 | 5.8139e-05 | 5.8139e-05 | 0.0 | 0.00 Modify | 0.12245 | 0.12245 | 0.12245 | 0.0 | 0.19 Other | | 0.01146 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312526 ave 312526 max 312526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312526 Ave neighs/atom = 78.1315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.650900146565, Press = 0.527858550526668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13092.321 -13092.321 -13263.8 -13263.8 331.73819 331.73819 67605.795 67605.795 -1177.5612 -1177.5612 43000 -13086.495 -13086.495 -13258.339 -13258.339 332.44573 332.44573 67385.34 67385.34 1721.6359 1721.6359 Loop time of 65.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.290 hours/ns, 15.187 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.679 | 65.679 | 65.679 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024907 | 0.024907 | 0.024907 | 0.0 | 0.04 Output | 8.8516e-05 | 8.8516e-05 | 8.8516e-05 | 0.0 | 0.00 Modify | 0.12462 | 0.12462 | 0.12462 | 0.0 | 0.19 Other | | 0.0149 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312420 ave 312420 max 312420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312420 Ave neighs/atom = 78.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.606890734891, Press = -0.352441692415712 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13086.495 -13086.495 -13258.339 -13258.339 332.44573 332.44573 67385.34 67385.34 1721.6359 1721.6359 44000 -13092.575 -13092.575 -13262.198 -13262.198 328.14557 328.14557 67595.585 67595.585 -952.71817 -952.71817 Loop time of 65.9291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.314 hours/ns, 15.168 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.772 | 65.772 | 65.772 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022689 | 0.022689 | 0.022689 | 0.0 | 0.03 Output | 6.4622e-05 | 6.4622e-05 | 6.4622e-05 | 0.0 | 0.00 Modify | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.19 Other | | 0.01238 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312646 ave 312646 max 312646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312646 Ave neighs/atom = 78.1615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.604115180428, Press = -0.242207100770482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13092.575 -13092.575 -13262.198 -13262.198 328.14557 328.14557 67595.585 67595.585 -952.71817 -952.71817 45000 -13087.103 -13087.103 -13257.077 -13257.077 328.82668 328.82668 67511.715 67511.715 370.13769 370.13769 Loop time of 66.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.304 ns/day, 18.410 hours/ns, 15.088 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.118 | 66.118 | 66.118 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023252 | 0.023252 | 0.023252 | 0.0 | 0.04 Output | 0.00013216 | 0.00013216 | 0.00013216 | 0.0 | 0.00 Modify | 0.12426 | 0.12426 | 0.12426 | 0.0 | 0.19 Other | | 0.01209 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312494 ave 312494 max 312494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312494 Ave neighs/atom = 78.1235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.570853808613, Press = 0.557248481702942 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13087.103 -13087.103 -13257.077 -13257.077 328.82668 328.82668 67511.715 67511.715 370.13769 370.13769 46000 -13086.246 -13086.246 -13256.732 -13256.732 329.81696 329.81696 67552.991 67552.991 -44.797895 -44.797895 Loop time of 66.0651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.351 hours/ns, 15.137 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.911 | 65.911 | 65.911 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021851 | 0.021851 | 0.021851 | 0.0 | 0.03 Output | 0.00010203 | 0.00010203 | 0.00010203 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.18 Other | | 0.01044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.594777403378, Press = -0.164868036261385 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.246 -13086.246 -13256.732 -13256.732 329.81696 329.81696 67552.991 67552.991 -44.797895 -44.797895 47000 -13090.045 -13090.045 -13260.763 -13260.763 330.26394 330.26394 67473.971 67473.971 524.25363 524.25363 Loop time of 66.1644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.306 ns/day, 18.379 hours/ns, 15.114 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.01 | 66.01 | 66.01 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021834 | 0.021834 | 0.021834 | 0.0 | 0.03 Output | 6.9671e-05 | 6.9671e-05 | 6.9671e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.18 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312524 ave 312524 max 312524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312524 Ave neighs/atom = 78.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.61713407633, Press = 0.292993764540231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13090.045 -13090.045 -13260.763 -13260.763 330.26394 330.26394 67473.971 67473.971 524.25363 524.25363 48000 -13087.304 -13087.304 -13258.248 -13258.248 330.70219 330.70219 67589.172 67589.172 -554.83745 -554.83745 Loop time of 65.7866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.274 hours/ns, 15.201 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.633 | 65.633 | 65.633 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021685 | 0.021685 | 0.021685 | 0.0 | 0.03 Output | 6.1846e-05 | 6.1846e-05 | 6.1846e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.19 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312616 ave 312616 max 312616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312616 Ave neighs/atom = 78.154 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638916462398, Press = -0.701296985125088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13087.304 -13087.304 -13258.248 -13258.248 330.70219 330.70219 67589.172 67589.172 -554.83745 -554.83745 49000 -13087.805 -13087.805 -13259.255 -13259.255 331.6815 331.6815 67505.775 67505.775 333.10675 333.10675 Loop time of 65.6707 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.242 hours/ns, 15.227 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.517 | 65.517 | 65.517 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.03 Output | 6.4972e-05 | 6.4972e-05 | 6.4972e-05 | 0.0 | 0.00 Modify | 0.12144 | 0.12144 | 0.12144 | 0.0 | 0.18 Other | | 0.01041 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312462 ave 312462 max 312462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312462 Ave neighs/atom = 78.1155 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.650411260951, Press = 0.777286126417359 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13087.805 -13087.805 -13259.255 -13259.255 331.6815 331.6815 67505.775 67505.775 333.10675 333.10675 50000 -13091.136 -13091.136 -13262.021 -13262.021 330.58941 330.58941 67528.573 67528.573 -177.32455 -177.32455 Loop time of 65.6285 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.230 hours/ns, 15.237 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.475 | 65.475 | 65.475 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021601 | 0.021601 | 0.021601 | 0.0 | 0.03 Output | 4.4644e-05 | 4.4644e-05 | 4.4644e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.18 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312568 ave 312568 max 312568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312568 Ave neighs/atom = 78.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.601789990648, Press = -0.663617594329456 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13091.136 -13091.136 -13262.021 -13262.021 330.58941 330.58941 67528.573 67528.573 -177.32455 -177.32455 51000 -13085.787 -13085.787 -13258.441 -13258.441 334.0123 334.0123 67554.841 67554.841 -210.701 -210.701 Loop time of 65.6867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.246 hours/ns, 15.224 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.532 | 65.532 | 65.532 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.03 Output | 7.8056e-05 | 7.8056e-05 | 7.8056e-05 | 0.0 | 0.00 Modify | 0.12231 | 0.12231 | 0.12231 | 0.0 | 0.19 Other | | 0.01046 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312590 ave 312590 max 312590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312590 Ave neighs/atom = 78.1475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.625288715218, Press = 1.07824201059068 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13085.787 -13085.787 -13258.441 -13258.441 334.0123 334.0123 67554.841 67554.841 -210.701 -210.701 52000 -13086.337 -13086.337 -13260.699 -13260.699 337.31488 337.31488 67466.072 67466.072 736.25507 736.25507 Loop time of 65.6533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.237 hours/ns, 15.232 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.497 | 65.497 | 65.497 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022466 | 0.022466 | 0.022466 | 0.0 | 0.03 Output | 0.00010526 | 0.00010526 | 0.00010526 | 0.0 | 0.00 Modify | 0.12309 | 0.12309 | 0.12309 | 0.0 | 0.19 Other | | 0.01055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312530 ave 312530 max 312530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312530 Ave neighs/atom = 78.1325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629420128876, Press = -0.936288420239725 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13086.337 -13086.337 -13260.699 -13260.699 337.31488 337.31488 67466.072 67466.072 736.25507 736.25507 53000 -13090.018 -13090.018 -13260.082 -13260.082 328.99967 328.99967 67559.772 67559.772 -368.99114 -368.99114 Loop time of 65.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.301 hours/ns, 15.178 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.727 | 65.727 | 65.727 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022853 | 0.022853 | 0.022853 | 0.0 | 0.03 Output | 5.8329e-05 | 5.8329e-05 | 5.8329e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.19 Other | | 0.01062 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312636 ave 312636 max 312636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312636 Ave neighs/atom = 78.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639249483818, Press = 0.351076505573511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13090.018 -13090.018 -13260.082 -13260.082 328.99967 328.99967 67559.772 67559.772 -368.99114 -368.99114 54000 -13087.957 -13087.957 -13261.398 -13261.398 335.53272 335.53272 67498.968 67498.968 293.24252 293.24252 Loop time of 66.0305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.342 hours/ns, 15.145 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.874 | 65.874 | 65.874 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.03 Output | 0.0001568 | 0.0001568 | 0.0001568 | 0.0 | 0.00 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.19 Other | | 0.01058 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312514 ave 312514 max 312514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312514 Ave neighs/atom = 78.1285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.605846173823, Press = -0.0989094992375139 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13087.957 -13087.957 -13261.398 -13261.398 335.53272 335.53272 67498.968 67498.968 293.24252 293.24252 55000 -13084.402 -13084.402 -13259.427 -13259.427 338.59805 338.59805 67598.973 67598.973 -632.62919 -632.62919 Loop time of 65.5291 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.203 hours/ns, 15.260 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.374 | 65.374 | 65.374 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.03 Output | 4.3262e-05 | 4.3262e-05 | 4.3262e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 0.19 Other | | 0.01053 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312450 ave 312450 max 312450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312450 Ave neighs/atom = 78.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.642944923272, Press = -0.202318746672584 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13084.402 -13084.402 -13259.427 -13259.427 338.59805 338.59805 67598.973 67598.973 -632.62919 -632.62919 56000 -13088.746 -13088.746 -13259.945 -13259.945 331.19753 331.19753 67467.6 67467.6 686.09895 686.09895 Loop time of 65.5399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.206 hours/ns, 15.258 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.386 | 65.386 | 65.386 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.03 Output | 0.00013948 | 0.00013948 | 0.00013948 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.19 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312460 ave 312460 max 312460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312460 Ave neighs/atom = 78.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.657189702767, Press = 0.386450580848854 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13088.746 -13088.746 -13259.945 -13259.945 331.19753 331.19753 67467.6 67467.6 686.09895 686.09895 57000 -13085.096 -13085.096 -13258.965 -13258.965 336.36064 336.36064 67628.577 67628.577 -990.5298 -990.5298 Loop time of 65.6732 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.243 hours/ns, 15.227 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.519 | 65.519 | 65.519 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.03 Output | 5.8109e-05 | 5.8109e-05 | 5.8109e-05 | 0.0 | 0.00 Modify | 0.12186 | 0.12186 | 0.12186 | 0.0 | 0.19 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312582 ave 312582 max 312582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312582 Ave neighs/atom = 78.1455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.649680609053, Press = -0.707499414876771 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13085.096 -13085.096 -13258.965 -13258.965 336.36064 336.36064 67628.577 67628.577 -990.5298 -990.5298 58000 -13085.161 -13085.161 -13256.151 -13256.151 330.79135 330.79135 67487.946 67487.946 694.90657 694.90657 Loop time of 65.5533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.209 hours/ns, 15.255 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.4 | 65.4 | 65.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021718 | 0.021718 | 0.021718 | 0.0 | 0.03 Output | 3.5286e-05 | 3.5286e-05 | 3.5286e-05 | 0.0 | 0.00 Modify | 0.121 | 0.121 | 0.121 | 0.0 | 0.18 Other | | 0.01033 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312450 ave 312450 max 312450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312450 Ave neighs/atom = 78.1125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.629710572041, Press = 0.935799592460614 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13085.161 -13085.161 -13256.151 -13256.151 330.79135 330.79135 67487.946 67487.946 694.90657 694.90657 59000 -13082.947 -13082.947 -13257.018 -13257.018 336.75075 336.75075 67548.531 67548.531 55.124377 55.124377 Loop time of 65.387 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.163 hours/ns, 15.294 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.234 | 65.234 | 65.234 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021752 | 0.021752 | 0.021752 | 0.0 | 0.03 Output | 3.5737e-05 | 3.5737e-05 | 3.5737e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312550 ave 312550 max 312550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312550 Ave neighs/atom = 78.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.617161614241, Press = -0.419760774893978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13082.947 -13082.947 -13257.018 -13257.018 336.75075 336.75075 67548.531 67548.531 55.124377 55.124377 60000 -13087.435 -13087.435 -13260.862 -13260.862 335.50643 335.50643 67562.239 67562.239 -408.11631 -408.11631 Loop time of 65.8792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.300 hours/ns, 15.179 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.726 | 65.726 | 65.726 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02179 | 0.02179 | 0.02179 | 0.0 | 0.03 Output | 5.7227e-05 | 5.7227e-05 | 5.7227e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.18 Other | | 0.01021 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312456 ave 312456 max 312456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312456 Ave neighs/atom = 78.114 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.670279595809, Press = 0.270159233308049 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13087.435 -13087.435 -13260.862 -13260.862 335.50643 335.50643 67562.239 67562.239 -408.11631 -408.11631 61000 -13083.31 -13083.31 -13258.955 -13258.955 339.7968 339.7968 67523.035 67523.035 243.1986 243.1986 Loop time of 65.6774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.244 hours/ns, 15.226 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.52 | 65.52 | 65.52 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022671 | 0.022671 | 0.022671 | 0.0 | 0.03 Output | 0.00020156 | 0.00020156 | 0.00020156 | 0.0 | 0.00 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 0.19 Other | | 0.01102 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312522 ave 312522 max 312522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312522 Ave neighs/atom = 78.1305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686476972579, Press = -0.211790816202426 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13083.31 -13083.31 -13258.955 -13258.955 339.7968 339.7968 67523.035 67523.035 243.1986 243.1986 62000 -13090.736 -13090.736 -13263.856 -13263.856 334.9124 334.9124 67555.713 67555.713 -549.53802 -549.53802 Loop time of 65.7578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.266 hours/ns, 15.207 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.605 | 65.605 | 65.605 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.03 Output | 3.712e-05 | 3.712e-05 | 3.712e-05 | 0.0 | 0.00 Modify | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.18 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312580 ave 312580 max 312580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312580 Ave neighs/atom = 78.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.7292131972, Press = 0.278243994001154 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13090.736 -13090.736 -13263.856 -13263.856 334.9124 334.9124 67555.713 67555.713 -549.53802 -549.53802 63000 -13083.96 -13083.96 -13260.895 -13260.895 342.29296 342.29296 67461.102 67461.102 790.279 790.279 Loop time of 65.5223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.201 hours/ns, 15.262 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.369 | 65.369 | 65.369 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021578 | 0.021578 | 0.021578 | 0.0 | 0.03 Output | 5.5354e-05 | 5.5354e-05 | 5.5354e-05 | 0.0 | 0.00 Modify | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.19 Other | | 0.01029 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312572 ave 312572 max 312572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312572 Ave neighs/atom = 78.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731164679237, Press = -0.684692488716476 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13083.96 -13083.96 -13260.895 -13260.895 342.29296 342.29296 67461.102 67461.102 790.279 790.279 64000 -13090.824 -13090.824 -13261.131 -13261.131 329.47181 329.47181 67632.899 67632.899 -1281.3663 -1281.3663 Loop time of 65.4172 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.171 hours/ns, 15.286 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.264 | 65.264 | 65.264 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021536 | 0.021536 | 0.021536 | 0.0 | 0.03 Output | 3.9224e-05 | 3.9224e-05 | 3.9224e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.19 Other | | 0.01039 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312608 ave 312608 max 312608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312608 Ave neighs/atom = 78.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727303138442, Press = 0.231661643517744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13090.824 -13090.824 -13261.131 -13261.131 329.47181 329.47181 67632.899 67632.899 -1281.3663 -1281.3663 65000 -13084.07 -13084.07 -13257.463 -13257.463 335.43914 335.43914 67469.112 67469.112 850.03237 850.03237 Loop time of 65.6217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.228 hours/ns, 15.239 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.468 | 65.468 | 65.468 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.03 Output | 7.1955e-05 | 7.1955e-05 | 7.1955e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.18 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312516 ave 312516 max 312516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312516 Ave neighs/atom = 78.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.744739911964, Press = -0.0865493472683201 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13084.07 -13084.07 -13257.463 -13257.463 335.43914 335.43914 67469.112 67469.112 850.03237 850.03237 66000 -13088.554 -13088.554 -13262.671 -13262.671 336.84138 336.84138 67567.868 67567.868 -622.09351 -622.09351 Loop time of 65.7358 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.260 hours/ns, 15.212 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.582 | 65.582 | 65.582 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.03 Output | 4.9734e-05 | 4.9734e-05 | 4.9734e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.19 Other | | 0.01024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312644 ave 312644 max 312644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312644 Ave neighs/atom = 78.161 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764001757028, Press = -0.121367430168189 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13088.554 -13088.554 -13262.671 -13262.671 336.84138 336.84138 67567.868 67567.868 -622.09351 -622.09351 67000 -13085.363 -13085.363 -13258.135 -13258.135 334.2379 334.2379 67503.728 67503.728 389.3079 389.3079 Loop time of 65.7481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.263 hours/ns, 15.210 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.595 | 65.595 | 65.595 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.03 Output | 3.9264e-05 | 3.9264e-05 | 3.9264e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.18 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312558 ave 312558 max 312558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312558 Ave neighs/atom = 78.1395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798081556004, Press = 0.152552463663562 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13085.363 -13085.363 -13258.135 -13258.135 334.2379 334.2379 67503.728 67503.728 389.3079 389.3079 68000 -13088.411 -13088.411 -13259.657 -13259.657 331.28748 331.28748 67544.673 67544.673 -173.60575 -173.60575 Loop time of 65.5926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.220 hours/ns, 15.246 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.438 | 65.438 | 65.438 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021883 | 0.021883 | 0.021883 | 0.0 | 0.03 Output | 4.4584e-05 | 4.4584e-05 | 4.4584e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.19 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312518 ave 312518 max 312518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312518 Ave neighs/atom = 78.1295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.806723161061, Press = -0.444212598206043 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13088.411 -13088.411 -13259.657 -13259.657 331.28748 331.28748 67544.673 67544.673 -173.60575 -173.60575 69000 -13087.789 -13087.789 -13258.598 -13258.598 330.44052 330.44052 67553.463 67553.463 -217.96616 -217.96616 Loop time of 65.8143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.282 hours/ns, 15.194 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.66 | 65.66 | 65.66 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021707 | 0.021707 | 0.021707 | 0.0 | 0.03 Output | 3.9324e-05 | 3.9324e-05 | 3.9324e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.18 Other | | 0.01038 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312596 ave 312596 max 312596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312596 Ave neighs/atom = 78.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.823773130911, Press = 0.864026932156657 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13087.789 -13087.789 -13258.598 -13258.598 330.44052 330.44052 67553.463 67553.463 -217.96616 -217.96616 70000 -13085.328 -13085.328 -13260.797 -13260.797 339.45788 339.45788 67486.815 67486.815 497.9891 497.9891 Loop time of 65.7296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.258 hours/ns, 15.214 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.576 | 65.576 | 65.576 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021662 | 0.021662 | 0.021662 | 0.0 | 0.03 Output | 5.5373e-05 | 5.5373e-05 | 5.5373e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312480 ave 312480 max 312480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312480 Ave neighs/atom = 78.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.794411260256, Press = -0.44976076396131 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13085.328 -13085.328 -13260.797 -13260.797 339.45788 339.45788 67486.815 67486.815 497.9891 497.9891 71000 -13088.601 -13088.601 -13261.02 -13261.02 333.55715 333.55715 67562.895 67562.895 -490.797 -490.797 Loop time of 65.5442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.207 hours/ns, 15.257 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.391 | 65.391 | 65.391 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021566 | 0.021566 | 0.021566 | 0.0 | 0.03 Output | 3.732e-05 | 3.732e-05 | 3.732e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.18 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.800083201832, Press = 0.291901318922827 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13088.601 -13088.601 -13261.02 -13261.02 333.55715 333.55715 67562.895 67562.895 -490.797 -490.797 72000 -13083.401 -13083.401 -13259.908 -13259.908 341.46481 341.46481 67527.433 67527.433 82.16457 82.16457 Loop time of 65.5748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.215 hours/ns, 15.250 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.421 | 65.421 | 65.421 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022145 | 0.022145 | 0.022145 | 0.0 | 0.03 Output | 3.6749e-05 | 3.6749e-05 | 3.6749e-05 | 0.0 | 0.00 Modify | 0.12132 | 0.12132 | 0.12132 | 0.0 | 0.19 Other | | 0.01031 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312380 ave 312380 max 312380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312380 Ave neighs/atom = 78.095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815663128665, Press = -0.117742322823165 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13083.401 -13083.401 -13259.908 -13259.908 341.46481 341.46481 67527.433 67527.433 82.16457 82.16457 73000 -13084.053 -13084.053 -13256.001 -13256.001 332.64612 332.64612 67543.346 67543.346 128.16159 128.16159 Loop time of 65.7957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.277 hours/ns, 15.199 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.642 | 65.642 | 65.642 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021632 | 0.021632 | 0.021632 | 0.0 | 0.03 Output | 5.5966e-05 | 5.5966e-05 | 5.5966e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.18 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312538 ave 312538 max 312538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312538 Ave neighs/atom = 78.1345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855921590044, Press = 0.147860403076181 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13084.053 -13084.053 -13256.001 -13256.001 332.64612 332.64612 67543.346 67543.346 128.16159 128.16159 74000 -13089.35 -13089.35 -13260.682 -13260.682 331.45272 331.45272 67498.227 67498.227 258.33649 258.33649 Loop time of 65.666 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.241 hours/ns, 15.229 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.513 | 65.513 | 65.513 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02156 | 0.02156 | 0.02156 | 0.0 | 0.03 Output | 3.7671e-05 | 3.7671e-05 | 3.7671e-05 | 0.0 | 0.00 Modify | 0.12102 | 0.12102 | 0.12102 | 0.0 | 0.18 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312594 ave 312594 max 312594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312594 Ave neighs/atom = 78.1485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868427217066, Press = -0.393828689911464 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13089.35 -13089.35 -13260.682 -13260.682 331.45272 331.45272 67498.227 67498.227 258.33649 258.33649 75000 -13083.04 -13083.04 -13252.824 -13252.824 328.45793 328.45793 67582.56 67582.56 -178.30292 -178.30292 Loop time of 65.5301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.203 hours/ns, 15.260 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.377 | 65.377 | 65.377 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.03 Output | 3.6588e-05 | 3.6588e-05 | 3.6588e-05 | 0.0 | 0.00 Modify | 0.12117 | 0.12117 | 0.12117 | 0.0 | 0.18 Other | | 0.01027 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312498 ave 312498 max 312498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312498 Ave neighs/atom = 78.1245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.904501653848, Press = 0.292352080755134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13083.04 -13083.04 -13252.824 -13252.824 328.45793 328.45793 67582.56 67582.56 -178.30292 -178.30292 76000 -13088.642 -13088.642 -13260.408 -13260.408 332.29306 332.29306 67453.158 67453.158 813.84633 813.84633 Loop time of 65.7693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.269 hours/ns, 15.205 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.615 | 65.615 | 65.615 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021757 | 0.021757 | 0.021757 | 0.0 | 0.03 Output | 0.00013615 | 0.00013615 | 0.00013615 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.18 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312504 ave 312504 max 312504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312504 Ave neighs/atom = 78.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929557588114, Press = -0.230952373269409 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13088.642 -13088.642 -13260.408 -13260.408 332.29306 332.29306 67453.158 67453.158 813.84633 813.84633 77000 -13092.795 -13092.795 -13260.869 -13260.869 325.15 325.15 67660.822 67660.822 -1604.0639 -1604.0639 Loop time of 65.5538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.209 hours/ns, 15.255 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.4 | 65.4 | 65.4 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.03 Output | 5.9642e-05 | 5.9642e-05 | 5.9642e-05 | 0.0 | 0.00 Modify | 0.12146 | 0.12146 | 0.12146 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312606 ave 312606 max 312606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312606 Ave neighs/atom = 78.1515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.888705697042, Press = 0.159253214472663 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13092.795 -13092.795 -13260.869 -13260.869 325.15 325.15 67660.822 67660.822 -1604.0639 -1604.0639 78000 -13086.029 -13086.029 -13258.948 -13258.948 334.5246 334.5246 67432.863 67432.863 1206.314 1206.314 Loop time of 65.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.311 | 65.311 | 65.311 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021706 | 0.021706 | 0.021706 | 0.0 | 0.03 Output | 4.0927e-05 | 4.0927e-05 | 4.0927e-05 | 0.0 | 0.00 Modify | 0.12151 | 0.12151 | 0.12151 | 0.0 | 0.19 Other | | 0.0103 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312438 ave 312438 max 312438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312438 Ave neighs/atom = 78.1095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.884979096117, Press = 0.185754631961579 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13086.029 -13086.029 -13258.948 -13258.948 334.5246 334.5246 67432.863 67432.863 1206.314 1206.314 79000 -13088.855 -13088.855 -13260.089 -13260.089 331.26439 331.26439 67577.074 67577.074 -582.05342 -582.05342 Loop time of 65.573 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.215 hours/ns, 15.250 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.42 | 65.42 | 65.42 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.03 Output | 4.1057e-05 | 4.1057e-05 | 4.1057e-05 | 0.0 | 0.00 Modify | 0.12137 | 0.12137 | 0.12137 | 0.0 | 0.19 Other | | 0.01026 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312602 ave 312602 max 312602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312602 Ave neighs/atom = 78.1505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.890441071744, Press = -0.187395808468453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13088.855 -13088.855 -13260.089 -13260.089 331.26439 331.26439 67577.074 67577.074 -582.05342 -582.05342 80000 -13085.46 -13085.46 -13260.199 -13260.199 338.04404 338.04404 67494.617 67494.617 454.20874 454.20874 Loop time of 65.5818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.217 hours/ns, 15.248 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.428 | 65.428 | 65.428 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021709 | 0.021709 | 0.021709 | 0.0 | 0.03 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.19 Other | | 0.01024 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312540 ave 312540 max 312540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312540 Ave neighs/atom = 78.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90935335327, Press = 0.386093354117817 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13085.46 -13085.46 -13260.199 -13260.199 338.04404 338.04404 67494.617 67494.617 454.20874 454.20874 81000 -13086.868 -13086.868 -13259.601 -13259.601 334.16379 334.16379 67556.912 67556.912 -254.6617 -254.6617 Loop time of 65.7005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.250 hours/ns, 15.221 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.547 | 65.547 | 65.547 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.03 Output | 0.00016247 | 0.00016247 | 0.00016247 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.18 Other | | 0.01032 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312562 ave 312562 max 312562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312562 Ave neighs/atom = 78.1405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.942086391145, Press = -0.436623414607761 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13086.868 -13086.868 -13259.601 -13259.601 334.16379 334.16379 67556.912 67556.912 -254.6617 -254.6617 82000 -13087.121 -13087.121 -13259.908 -13259.908 334.26716 334.26716 67496.514 67496.514 316.42154 316.42154 Loop time of 65.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.198 hours/ns, 15.264 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.359 | 65.359 | 65.359 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021702 | 0.021702 | 0.021702 | 0.0 | 0.03 Output | 3.5947e-05 | 3.5947e-05 | 3.5947e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.19 Other | | 0.01044 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312520 ave 312520 max 312520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312520 Ave neighs/atom = 78.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958128008863, Press = 0.897307195665744 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13087.121 -13087.121 -13259.908 -13259.908 334.26716 334.26716 67496.514 67496.514 316.42154 316.42154 83000 -13092.168 -13092.168 -13263.884 -13263.884 332.19583 332.19583 67475.843 67475.843 369.93988 369.93988 Loop time of 65.4195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.172 hours/ns, 15.286 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.266 | 65.266 | 65.266 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021819 | 0.021819 | 0.021819 | 0.0 | 0.03 Output | 5.37e-05 | 5.37e-05 | 5.37e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312628 ave 312628 max 312628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312628 Ave neighs/atom = 78.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959596735692, Press = -0.567712965763235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13092.168 -13092.168 -13263.884 -13263.884 332.19583 332.19583 67475.843 67475.843 369.93988 369.93988 84000 -13085.558 -13085.558 -13258.325 -13258.325 334.22937 334.22937 67565.444 67565.444 -331.31155 -331.31155 Loop time of 65.4233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.173 hours/ns, 15.285 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.27 | 65.27 | 65.27 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021664 | 0.021664 | 0.021664 | 0.0 | 0.03 Output | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 0.19 Other | | 0.01036 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312598 ave 312598 max 312598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312598 Ave neighs/atom = 78.1495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941464205603, Press = 0.319903281303224 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13085.558 -13085.558 -13258.325 -13258.325 334.22937 334.22937 67565.444 67565.444 -331.31155 -331.31155 85000 -13088.645 -13088.645 -13257.933 -13257.933 327.4995 327.4995 67461.266 67461.266 823.53031 823.53031 Loop time of 65.3014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.139 hours/ns, 15.314 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.148 | 65.148 | 65.148 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021636 | 0.021636 | 0.021636 | 0.0 | 0.03 Output | 4.3422e-05 | 4.3422e-05 | 4.3422e-05 | 0.0 | 0.00 Modify | 0.1212 | 0.1212 | 0.1212 | 0.0 | 0.19 Other | | 0.0104 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312474 ave 312474 max 312474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312474 Ave neighs/atom = 78.1185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93450147813, Press = -0.112974062951416 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13088.645 -13088.645 -13257.933 -13257.933 327.4995 327.4995 67461.266 67461.266 823.53031 823.53031 86000 -13085.957 -13085.957 -13260.55 -13260.55 337.76147 337.76147 67659.248 67659.248 -1418.4443 -1418.4443 Loop time of 65.6924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.248 hours/ns, 15.222 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.539 | 65.539 | 65.539 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021756 | 0.021756 | 0.021756 | 0.0 | 0.03 Output | 5.5444e-05 | 5.5444e-05 | 5.5444e-05 | 0.0 | 0.00 Modify | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.19 Other | | 0.01037 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312590 ave 312590 max 312590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312590 Ave neighs/atom = 78.1475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94024859164, Press = 0.068017059552733 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13085.957 -13085.957 -13260.55 -13260.55 337.76147 337.76147 67659.248 67659.248 -1418.4443 -1418.4443 87000 -13088.683 -13088.683 -13260.218 -13260.218 331.84592 331.84592 67420.34 67420.34 1132.2315 1132.2315 Loop time of 65.5721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.214 hours/ns, 15.250 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.419 | 65.419 | 65.419 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.03 Output | 3.8863e-05 | 3.8863e-05 | 3.8863e-05 | 0.0 | 0.00 Modify | 0.12142 | 0.12142 | 0.12142 | 0.0 | 0.19 Other | | 0.01034 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312400 ave 312400 max 312400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312400 Ave neighs/atom = 78.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944663420183, Press = 0.266790917616937 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13088.683 -13088.683 -13260.218 -13260.218 331.84592 331.84592 67420.34 67420.34 1132.2315 1132.2315 88000 -13080.808 -13080.808 -13255.988 -13255.988 338.89811 338.89811 67612.249 67612.249 -616.23291 -616.23291 Loop time of 65.7337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.259 hours/ns, 15.213 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.58 | 65.58 | 65.58 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021742 | 0.021742 | 0.021742 | 0.0 | 0.03 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.18 Other | | 0.01035 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312646 ave 312646 max 312646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312646 Ave neighs/atom = 78.1615 Neighbor list builds = 0 Dangerous builds = 0 67532.1232352964 LAMMPS calculation completed