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: 66167.2528701086 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_058537087384_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 66167.253 66167.253 2112.3489 2112.3489 1000 -13165.003 -13165.003 -13304.861 -13304.861 270.56639 270.56639 67229.44 67229.44 -248.9561 -248.9561 Loop time of 66.4525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.459 hours/ns, 15.048 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 | 66.286 | 66.286 | 66.286 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025973 | 0.025973 | 0.025973 | 0.0 | 0.04 Output | 0.00023066 | 0.00023066 | 0.00023066 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 0.18 Other | | 0.01921 | | | 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: 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -248.9561 -248.9561 2000 -13178.94 -13178.94 -13304.54 -13304.54 242.9808 242.9808 67203.139 67203.139 -180.66834 -180.66834 Loop time of 73.9541 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.543 hours/ns, 13.522 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 | 73.772 | 73.772 | 73.772 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030407 | 0.030407 | 0.030407 | 0.0 | 0.04 Output | 7.8348e-05 | 7.8348e-05 | 7.8348e-05 | 0.0 | 0.00 Modify | 0.12463 | 0.12463 | 0.12463 | 0.0 | 0.17 Other | | 0.02675 | | | 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: 323346 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13304.54 242.9808 242.9808 67203.139 67203.139 -180.66834 -180.66834 3000 -13170.651 -13170.651 -13301.179 -13301.179 252.51631 252.51631 67202.708 67202.708 22.7077 22.7077 Loop time of 74.3781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.661 hours/ns, 13.445 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 | 74.183 | 74.183 | 74.183 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03424 | 0.03424 | 0.03424 | 0.0 | 0.05 Output | 6.1456e-05 | 6.1456e-05 | 6.1456e-05 | 0.0 | 0.00 Modify | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.17 Other | | 0.03313 | | | 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: 323516 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 22.7077 22.7077 4000 -13175.94 -13175.94 -13307.218 -13307.218 253.96614 253.96614 67165.92 67165.92 120.22717 120.22717 Loop time of 74.3959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.666 hours/ns, 13.442 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 | 74.2 | 74.2 | 74.2 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034476 | 0.034476 | 0.034476 | 0.0 | 0.05 Output | 5.5825e-05 | 5.5825e-05 | 5.5825e-05 | 0.0 | 0.00 Modify | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.17 Other | | 0.03361 | | | 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: 323516 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 67165.92 120.22717 120.22717 5000 -13174.463 -13174.463 -13304.889 -13304.889 252.31835 252.31835 67168.131 67168.131 230.67091 230.67091 Loop time of 74.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.714 hours/ns, 13.410 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 | 74.375 | 74.375 | 74.375 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034297 | 0.034297 | 0.034297 | 0.0 | 0.05 Output | 4.6397e-05 | 4.6397e-05 | 4.6397e-05 | 0.0 | 0.00 Modify | 0.12839 | 0.12839 | 0.12839 | 0.0 | 0.17 Other | | 0.03319 | | | 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: 323560 ave 323560 max 323560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323560 Ave neighs/atom = 80.89 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 254.807029264916, Press = 249.422510493003 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 67168.131 230.67091 230.67091 6000 -13171.919 -13171.919 -13304.425 -13304.425 256.34283 256.34283 67295.121 67295.121 -1156.3756 -1156.3756 Loop time of 74.6161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.727 hours/ns, 13.402 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 | 74.414 | 74.414 | 74.414 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035037 | 0.035037 | 0.035037 | 0.0 | 0.05 Output | 4.3502e-05 | 4.3502e-05 | 4.3502e-05 | 0.0 | 0.00 Modify | 0.13303 | 0.13303 | 0.13303 | 0.0 | 0.18 Other | | 0.03446 | | | 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: 323626 ave 323626 max 323626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323626 Ave neighs/atom = 80.9065 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.748104036059, Press = 22.0991119688879 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -1156.3756 -1156.3756 7000 -13175.972 -13175.972 -13304.809 -13304.809 249.24484 249.24484 67225.233 67225.233 -491.66293 -491.66293 Loop time of 74.5738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.715 hours/ns, 13.410 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 | 74.372 | 74.372 | 74.372 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034754 | 0.034754 | 0.034754 | 0.0 | 0.05 Output | 4.5235e-05 | 4.5235e-05 | 4.5235e-05 | 0.0 | 0.00 Modify | 0.13278 | 0.13278 | 0.13278 | 0.0 | 0.18 Other | | 0.03413 | | | 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: 323120 ave 323120 max 323120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323120 Ave neighs/atom = 80.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.078730220087, Press = -12.9995999274944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -491.66293 -491.66293 8000 -13171.558 -13171.558 -13302.198 -13302.198 252.73236 252.73236 67123.274 67123.274 919.07703 919.07703 Loop time of 74.5475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.708 hours/ns, 13.414 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 | 74.347 | 74.347 | 74.347 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034396 | 0.034396 | 0.034396 | 0.0 | 0.05 Output | 4.4414e-05 | 4.4414e-05 | 4.4414e-05 | 0.0 | 0.00 Modify | 0.13239 | 0.13239 | 0.13239 | 0.0 | 0.18 Other | | 0.03352 | | | 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: 323442 ave 323442 max 323442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323442 Ave neighs/atom = 80.8605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089213678288, Press = 1.48647851031244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13302.198 252.73236 252.73236 67123.274 67123.274 919.07703 919.07703 9000 -13172.873 -13172.873 -13304.654 -13304.654 254.93958 254.93958 67182.792 67182.792 129.19768 129.19768 Loop time of 74.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.737 hours/ns, 13.395 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 | 74.452 | 74.452 | 74.452 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034639 | 0.034639 | 0.034639 | 0.0 | 0.05 Output | 4.5576e-05 | 4.5576e-05 | 4.5576e-05 | 0.0 | 0.00 Modify | 0.13271 | 0.13271 | 0.13271 | 0.0 | 0.18 Other | | 0.03392 | | | 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: 323632 ave 323632 max 323632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323632 Ave neighs/atom = 80.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.194110729401, Press = 6.99770545374935 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13304.654 254.93958 254.93958 67182.792 67182.792 129.19768 129.19768 10000 -13173.704 -13173.704 -13303.68 -13303.68 251.44882 251.44882 67210.722 67210.722 -209.62257 -209.62257 Loop time of 74.6388 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.733 hours/ns, 13.398 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 | 74.44 | 74.44 | 74.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033931 | 0.033931 | 0.033931 | 0.0 | 0.05 Output | 4.4794e-05 | 4.4794e-05 | 4.4794e-05 | 0.0 | 0.00 Modify | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.18 Other | | 0.03293 | | | 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: 323462 ave 323462 max 323462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323462 Ave neighs/atom = 80.8655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp 72.629787332656, Press = 3.62836503073575 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13149.107 -13149.107 -13290.709 -13290.709 273.93852 273.93852 67298.696 67298.696 -66.669171 -66.669171 11000 -13154.954 -13154.954 -13295.291 -13295.291 271.49109 271.49109 67277.595 67277.595 -236.46146 -236.46146 Loop time of 74.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.620 hours/ns, 13.471 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 | 74.079 | 74.079 | 74.079 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021564 | 0.021564 | 0.021564 | 0.0 | 0.03 Output | 4.1338e-05 | 4.1338e-05 | 4.1338e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.16 Other | | 0.01053 | | | 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: 323178 ave 323178 max 323178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323178 Ave neighs/atom = 80.7945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.737666727895, Press = 1.99806537507249 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13154.954 -13154.954 -13295.291 -13295.291 271.49109 271.49109 67277.595 67277.595 -236.46146 -236.46146 12000 -13150.595 -13150.595 -13292.457 -13292.457 274.44161 274.44161 67300.348 67300.348 -184.13692 -184.13692 Loop time of 74.4163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.671 hours/ns, 13.438 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 | 74.262 | 74.262 | 74.262 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021774 | 0.021774 | 0.021774 | 0.0 | 0.03 Output | 4.1017e-05 | 4.1017e-05 | 4.1017e-05 | 0.0 | 0.00 Modify | 0.12143 | 0.12143 | 0.12143 | 0.0 | 0.16 Other | | 0.01058 | | | 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: 323306 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.8265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723426284027, Press = 2.48356255542784 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13150.595 -13150.595 -13292.457 -13292.457 274.44161 274.44161 67300.348 67300.348 -184.13692 -184.13692 13000 -13158.918 -13158.918 -13297.587 -13297.587 268.26483 268.26483 67278.01 67278.01 -387.04183 -387.04183 Loop time of 74.1776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.605 hours/ns, 13.481 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.024 | 74.024 | 74.024 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.03 Output | 3.9755e-05 | 3.9755e-05 | 3.9755e-05 | 0.0 | 0.00 Modify | 0.1211 | 0.1211 | 0.1211 | 0.0 | 0.16 Other | | 0.01053 | | | 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: 323170 ave 323170 max 323170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323170 Ave neighs/atom = 80.7925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.609831535214, Press = 2.87494562521845 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13158.918 -13158.918 -13297.587 -13297.587 268.26483 268.26483 67278.01 67278.01 -387.04183 -387.04183 14000 -13150.105 -13150.105 -13291.811 -13291.811 274.14009 274.14009 67341.138 67341.138 -671.65694 -671.65694 Loop time of 74.0371 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.566 hours/ns, 13.507 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 | 73.884 | 73.884 | 73.884 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0215 | 0.0215 | 0.0215 | 0.0 | 0.03 Output | 7.3239e-05 | 7.3239e-05 | 7.3239e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.16 Other | | 0.01053 | | | 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: 323214 ave 323214 max 323214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323214 Ave neighs/atom = 80.8035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.603101235258, Press = 1.18673635041062 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13150.105 -13150.105 -13291.811 -13291.811 274.14009 274.14009 67341.138 67341.138 -671.65694 -671.65694 15000 -13156.683 -13156.683 -13294.549 -13294.549 266.71095 266.71095 67347.828 67347.828 -1012.3921 -1012.3921 Loop time of 74.2221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.617 hours/ns, 13.473 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.069 | 74.069 | 74.069 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.03 Output | 4.0296e-05 | 4.0296e-05 | 4.0296e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323074 ave 323074 max 323074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323074 Ave neighs/atom = 80.7685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.519500258284, Press = -0.779162999765944 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13156.683 -13156.683 -13294.549 -13294.549 266.71095 266.71095 67347.828 67347.828 -1012.3921 -1012.3921 16000 -13150.456 -13150.456 -13291.126 -13291.126 272.13458 272.13458 67363.825 67363.825 -886.05444 -886.05444 Loop time of 74.1413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.595 hours/ns, 13.488 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 | 73.988 | 73.988 | 73.988 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.03 Output | 4.0657e-05 | 4.0657e-05 | 4.0657e-05 | 0.0 | 0.00 Modify | 0.12123 | 0.12123 | 0.12123 | 0.0 | 0.16 Other | | 0.01057 | | | 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: 323000 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.75 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.5159412, Press = -1.50264951383958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13150.456 -13150.456 -13291.126 -13291.126 272.13458 272.13458 67363.825 67363.825 -886.05444 -886.05444 17000 -13153.263 -13153.263 -13293.88 -13293.88 272.03269 272.03269 67293.779 67293.779 -254.64669 -254.64669 Loop time of 74.328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.647 hours/ns, 13.454 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 | 74.175 | 74.175 | 74.175 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021473 | 0.021473 | 0.021473 | 0.0 | 0.03 Output | 4.213e-05 | 4.213e-05 | 4.213e-05 | 0.0 | 0.00 Modify | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.16 Other | | 0.01053 | | | 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: 323098 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.7745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.447378583263, Press = -0.367809041782955 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13153.263 -13153.263 -13293.88 -13293.88 272.03269 272.03269 67293.779 67293.779 -254.64669 -254.64669 18000 -13150.27 -13150.27 -13292.642 -13292.642 275.42707 275.42707 67266.749 67266.749 207.74618 207.74618 Loop time of 74.2338 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.620 hours/ns, 13.471 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 | 74.08 | 74.08 | 74.08 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.03 Output | 3.9144e-05 | 3.9144e-05 | 3.9144e-05 | 0.0 | 0.00 Modify | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323320 ave 323320 max 323320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323320 Ave neighs/atom = 80.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.435480521222, Press = -0.158563158450825 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13150.27 -13150.27 -13292.642 -13292.642 275.42707 275.42707 67266.749 67266.749 207.74618 207.74618 19000 -13148.043 -13148.043 -13289.747 -13289.747 274.13667 274.13667 67247.069 67247.069 651.51936 651.51936 Loop time of 74.3705 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.658 hours/ns, 13.446 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 | 74.216 | 74.216 | 74.216 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022273 | 0.022273 | 0.022273 | 0.0 | 0.03 Output | 4.1979e-05 | 4.1979e-05 | 4.1979e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.16 Other | | 0.01057 | | | 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: 323516 ave 323516 max 323516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323516 Ave neighs/atom = 80.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.464336320854, Press = 0.526717675388053 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13148.043 -13148.043 -13289.747 -13289.747 274.13667 274.13667 67247.069 67247.069 651.51936 651.51936 20000 -13152.703 -13152.703 -13290.511 -13290.511 266.59843 266.59843 67202.937 67202.937 982.33472 982.33472 Loop time of 74.1063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.585 hours/ns, 13.494 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 | 73.953 | 73.953 | 73.953 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021653 | 0.021653 | 0.021653 | 0.0 | 0.03 Output | 4.1719e-05 | 4.1719e-05 | 4.1719e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.16 Other | | 0.01054 | | | 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: 323408 ave 323408 max 323408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323408 Ave neighs/atom = 80.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.625904589655, Press = 0.871054347782962 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13152.703 -13152.703 -13290.511 -13290.511 266.59843 266.59843 67202.937 67202.937 982.33472 982.33472 21000 -13149.421 -13149.421 -13291.078 -13291.078 274.04539 274.04539 67172.928 67172.928 1319.9674 1319.9674 Loop time of 74.2449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.624 hours/ns, 13.469 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 | 74.092 | 74.092 | 74.092 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021524 | 0.021524 | 0.021524 | 0.0 | 0.03 Output | 4.0927e-05 | 4.0927e-05 | 4.0927e-05 | 0.0 | 0.00 Modify | 0.12122 | 0.12122 | 0.12122 | 0.0 | 0.16 Other | | 0.01053 | | | 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: 323616 ave 323616 max 323616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323616 Ave neighs/atom = 80.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.667477295433, Press = 1.60798481317329 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13149.421 -13149.421 -13291.078 -13291.078 274.04539 274.04539 67172.928 67172.928 1319.9674 1319.9674 22000 -13153.475 -13153.475 -13293.725 -13293.725 271.32218 271.32218 67153.86 67153.86 1316.0166 1316.0166 Loop time of 74.3759 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.660 hours/ns, 13.445 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 | 74.222 | 74.222 | 74.222 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022286 | 0.022286 | 0.022286 | 0.0 | 0.03 Output | 4.2229e-05 | 4.2229e-05 | 4.2229e-05 | 0.0 | 0.00 Modify | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323784 ave 323784 max 323784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323784 Ave neighs/atom = 80.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.714777835033, Press = 2.30359229480986 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13153.475 -13153.475 -13293.725 -13293.725 271.32218 271.32218 67153.86 67153.86 1316.0166 1316.0166 23000 -13148.681 -13148.681 -13291.17 -13291.17 275.65483 275.65483 67256.54 67256.54 365.58497 365.58497 Loop time of 74.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.646 hours/ns, 13.454 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 | 74.172 | 74.172 | 74.172 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021568 | 0.021568 | 0.021568 | 0.0 | 0.03 Output | 4.9193e-05 | 4.9193e-05 | 4.9193e-05 | 0.0 | 0.00 Modify | 0.12124 | 0.12124 | 0.12124 | 0.0 | 0.16 Other | | 0.01057 | | | 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: 323598 ave 323598 max 323598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323598 Ave neighs/atom = 80.8995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801934646502, Press = 1.53383007976885 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13148.681 -13148.681 -13291.17 -13291.17 275.65483 275.65483 67256.54 67256.54 365.58497 365.58497 24000 -13152.424 -13152.424 -13293.456 -13293.456 272.83679 272.83679 67279.312 67279.312 -53.882632 -53.882632 Loop time of 74.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.596 hours/ns, 13.487 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.993 | 73.993 | 73.993 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021609 | 0.021609 | 0.021609 | 0.0 | 0.03 Output | 4.1779e-05 | 4.1779e-05 | 4.1779e-05 | 0.0 | 0.00 Modify | 0.12121 | 0.12121 | 0.12121 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323556 ave 323556 max 323556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323556 Ave neighs/atom = 80.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850766055833, Press = 1.15163381609551 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13152.424 -13152.424 -13293.456 -13293.456 272.83679 272.83679 67279.312 67279.312 -53.882632 -53.882632 25000 -13148.086 -13148.086 -13290.725 -13290.725 275.94491 275.94491 67303.161 67303.161 -138.33147 -138.33147 Loop time of 74.3793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.661 hours/ns, 13.445 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 | 74.225 | 74.225 | 74.225 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.03 Output | 4.197e-05 | 4.197e-05 | 4.197e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323306 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.8265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957041431475, Press = 0.335861806566941 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13148.086 -13148.086 -13290.725 -13290.725 275.94491 275.94491 67303.161 67303.161 -138.33147 -138.33147 26000 -13153.452 -13153.452 -13294.166 -13294.166 272.22047 272.22047 67258.466 67258.466 130.84384 130.84384 Loop time of 74.2243 on 1 procs for 1000 steps with 4000 atoms Performance: 1.164 ns/day, 20.618 hours/ns, 13.473 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.071 | 74.071 | 74.071 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021542 | 0.021542 | 0.021542 | 0.0 | 0.03 Output | 4.246e-05 | 4.246e-05 | 4.246e-05 | 0.0 | 0.00 Modify | 0.12134 | 0.12134 | 0.12134 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323252 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.967641206552, Press = 0.375162470801439 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13153.452 -13153.452 -13294.166 -13294.166 272.22047 272.22047 67258.466 67258.466 130.84384 130.84384 27000 -13151.058 -13151.058 -13293.093 -13293.093 274.77653 274.77653 67247.35 67247.35 318.8669 318.8669 Loop time of 74.35 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.653 hours/ns, 13.450 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 | 74.197 | 74.197 | 74.197 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.03 Output | 4.3773e-05 | 4.3773e-05 | 4.3773e-05 | 0.0 | 0.00 Modify | 0.12127 | 0.12127 | 0.12127 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.8365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.055451739071, Press = -0.484370195839726 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (minallocation (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 -13106 -13106 -13271.53 -13271.53 320.23014 320.23014 67422.732 67422.732 261.59184 261.59184 28000 -13113.086 -13113.086 -13270.348 -13270.348 304.23472 304.23472 67319.841 67319.841 1391.3451 1391.3451 Loop time of 74.3222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.645 hours/ns, 13.455 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.169 | 74.169 | 74.169 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.03 Output | 4.1318e-05 | 4.1318e-05 | 4.1318e-05 | 0.0 | 0.00 Modify | 0.12141 | 0.12141 | 0.12141 | 0.0 | 0.16 Other | | 0.01055 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323030 ave 323030 max 323030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323030 Ave neighs/atom = 80.7575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.907475435604, Press = -1.65629411494927 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13113.086 -13113.086 -13270.348 -13270.348 304.23472 304.23472 67319.841 67319.841 1391.3451 1391.3451 29000 -13107.206 -13107.206 -13268.721 -13268.721 312.462 312.462 67514.547 67514.547 -621.14495 -621.14495 Loop time of 74.1849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.607 hours/ns, 13.480 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 | 74.031 | 74.031 | 74.031 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021499 | 0.021499 | 0.021499 | 0.0 | 0.03 Output | 4.208e-05 | 4.208e-05 | 4.208e-05 | 0.0 | 0.00 Modify | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.16 Other | | 0.01054 | | | 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: 323404 ave 323404 max 323404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323404 Ave neighs/atom = 80.851 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.929261905914, Press = -1.20830349547105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13107.206 -13107.206 -13268.721 -13268.721 312.462 312.462 67514.547 67514.547 -621.14495 -621.14495 30000 -13106.616 -13106.616 -13270.794 -13270.794 317.61361 317.61361 67469.998 67469.998 -212.22478 -212.22478 Loop time of 74.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.567 hours/ns, 13.506 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 | 73.886 | 73.886 | 73.886 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021411 | 0.021411 | 0.021411 | 0.0 | 0.03 Output | 4.2771e-05 | 4.2771e-05 | 4.2771e-05 | 0.0 | 0.00 Modify | 0.12129 | 0.12129 | 0.12129 | 0.0 | 0.16 Other | | 0.01051 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322768 ave 322768 max 322768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322768 Ave neighs/atom = 80.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.968029902292, Press = 0.581169313676031 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13106.616 -13106.616 -13270.794 -13270.794 317.61361 317.61361 67469.998 67469.998 -212.22478 -212.22478 31000 -13108.974 -13108.974 -13270.831 -13270.831 313.12349 313.12349 67415.692 67415.692 344.63154 344.63154 Loop time of 73.9844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.551 hours/ns, 13.516 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 | 73.831 | 73.831 | 73.831 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02148 | 0.02148 | 0.02148 | 0.0 | 0.03 Output | 4.2781e | 4.3342e-05 | 4.3342e-05 | 0.0 | 0.00 Modify | 0.12193 | 0.12193 | 0.12193 | 0.0 | 0.17 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323012 ave 323012 max 323012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323012 Ave neighs/atom = 80.753 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.415006701577, Press = 0.863356936480794 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13084.167 -13084.167 -13256.511 -13256.511 333.41035 333.41035 67561.306 67561.306 -126.35663 -126.35663 32000 -13088.589 -13088.589 -13261.579 -13261.579 334.66199 334.66199 67446.107 67446.107 826.00136 826.00136 Loop time of 73.878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.522 hours/ns, 13.536 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 | 73.724 | 73.724 | 73.724 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022065 | 0.022065 | 0.022065 | 0.0 | 0.03 Output | 4.3703e-05 | 4.3703e-05 | 4.3703e-05 | 0.0 | 0.00 Modify | 0.12204 | 0.12204 | 0.12204 | 0.0 | 0.17 Other | | 0.01026 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322874 ave 322874 max 322874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322874 Ave neighs/atom = 80.7185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.460226046826, Press = -1.36856913192992 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13088.589 -13088.589 -13261.579 -13261.579 334.66199 334.66199 67446.107 67446.107 826.00136 826.00136 33000 -13085.13 -13085.13 -13255.802 -13255.802 330.17643 330.17643 67632.264 67632.264 -857.63683 -857.63683 Loop time of 73.8756 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.521 hours/ns, 13.536 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 | 73.721 | 73.721 | 73.721 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022034 | 0.022034 | 0.022034 | 0.0 | 0.03 Output | 4.0476e-05 | 4.0476e-05 | 4.0476e-05 | 0.0 | 0.00 Modify | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.17 Other | | 0.01028 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323220 ave 323220 max 323220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323220 Ave neighs/atom = 80.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.563403232661, Press = 0.0362302382809514 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13085.13 -13085.13 -13255.802 -13255.802 330.17643 330.17643 67632.264 67632.264 -857.63683 -857.63683 34000 -13086.727 -13086.727 -13260.137 -13260.137 335.47407 335.47407 67460.49 67460.49 832.8888 832.8888 Loop time of 73.7373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.483 hours/ns, 13.562 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 | 73.581 | 73.581 | 73.581 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.022525 | 0.022525 | 0.022525 | 0.0 | 0.03 Output | 4.5777e-05 | 4.5777e-05 | 4.5777e-05 | 0.0 | 0.00 Modify | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.17 Other | | 0.01054 | | | 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: 322774 ave 322774 max 322774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322774 Ave neighs/atom = 80.6935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.620739341372, Press = 0.0844893933840628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13086.727 -13086.727 -13260.137 -13260.137 335.47407 335.47407 67460.49 67460.49 832.8888 832.8888 35000 -13089.254 -13089.254 -13261.948 -13261.948 334.0871 334.0871 67584.939 67584.939 -797.84415 -797.84415 Loop time of 73.9866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.552 hours/ns, 13.516 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 | 73.832 | 73.832 | 73.832 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.03 Output | 5.5385e-05 | 5.5385e-05 | 5.5385e-05 | 0.0 | 0.00 Modify | 0.12219 | 0.12219 | 0.12219 | 0.0 | 0.17 Other | | 0.01043 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323282 ave 323282 max 323282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323282 Ave neighs/atom = 80.8205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702615417555, Press = -0.858990933967377 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13089.254 -13089.254 -13261.948 -13261.948 334.0871 334.0871 67584.939 67584.939 -797.84415 -797.84415 36000 -13088.407 -13088.407 -13258.523 -13258.523 329.10035 329.10035 67482.483 67482.483 610.73331 610.73331 Loop time of 74.4725 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.687 hours/ns, 13.428 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 | 74.307 | 74.307 | 74.307 | 0.0 | 99.78 Neigh | 0.011615 | 0.011615 | 0.011615 | 0.0 | 0.02 Comm | 0.021984 | 0.021984 | 0.021984 | 0.0 | 0.03 Output | 7.7576e-05 | 7.7576e-05 | 7.7576e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.16 Other | | 0.01021 | | | 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: 323210 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 80.8025 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.722426336841, Press = 1.63024319319945 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13088.407 -13088.407 -13258.523 -13258.523 329.10035 329.10035 67482.483 67482.483 610.73331 610.73331 37000 -13086.969 -13086.969 -13259.545 -13259.545 333.86059 333.86059 67524.796 67524.796 34.911361 34.911361 Loop time of 73.9791 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.550 hours/ns, 13.517 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.826 | 73.826 | 73.826 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021581 | 0.021581 | 0.021581 | 0.0 | 0.03 Output | 4.3942e-05 | 4.3942e-05 | 4.3942e-05 | 0.0 | 0.00 Modify | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.16 Other | | 0.01021 | | | 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: 323124 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.727323362723, Press = -1.65830197300272 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13086.969 -13086.969 -13259.545 -13259.545 333.86059 333.86059 67524.796 67524.796 34.911361 34.911361 38000 -13090.221 -13090.221 -13261.332 -13261.332 331.02514 331.02514 67537.138 67537.138 -146.32557 -146.32557 Loop time of 74.0856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.579 hours/ns, 13.498 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 | 73.932 | 73.932 | 73.932 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.03 Output | 4.4264e-05 | 4.4264e-05 | 4.4264e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.16 Other | | 0.0102 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323052 ave 323052 max 323052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323052 Ave neighs/atom = 80.763 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.702332332461, Press = 0.608189891179857 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13090.221 -13090.221 -13261.332 -13261.332 331.02514 331.02514 67537.138 67537.138 -146.32557 -146.32557 39000 -13082.944 -13082.944 -13259.779 -13259.779 342.09822 342.09822 67539.228 67539.228 -10.899478 -10.899478 Loop time of 73.7887 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.497 hours/ns, 13.552 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 | 73.635 | 73.635 | 73.635 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02171 | 0.02171 | 0.02171 | 0.0 | 0.03 Output | 3.9484e-05 | 3.9484e-05 | 3.9484e-05 | 0.0 | 0.00 Modify | 0.12166 | 0.12166 | 0.12166 | 0.0 | 0.16 Other | | 0.01023 | | | 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: 322870 ave 322870 max 322870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322870 Ave neighs/atom = 80.7175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734503947682, Press = -0.677654248491373 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13082.944 -13082.944 -13259.779 -13259.779 342.09822 342.09822 67539.228 67539.228 -10.899478 -10.899478 40000 -13089.781 -13089.781 -13259.978 -13259.978 329.25601 329.25601 67541.458 67541.458 -180.82444 -180.82444 Loop time of 74.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.577 hours/ns, 13.500 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 | 73.922 | 73.922 | 73.922 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.03 Output | 5.823e-05 | 5.823e-05 | 5.823e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.16 Other | | 0.01048 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.793354863314, Press = 0.261652196571917 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13089.781 -13089.781 -13259.978 -13259.978 329.25601 329.25601 67541.458 67541.458 -180.82444 -180.82444 41000 -13091.247 -13091.247 -13264.482 -13264.482 335.13412 335.13412 67449.12 67449.12 618.81425 618.81425 Loop time of 73.9136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.532 hours/ns, 13.529 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 | 73.759 | 73.759 | 73.759 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.03 Output | 9.7995e-05 | 9.7995e-05 | 9.7995e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.16 Other | | 0.01071 | | | 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: 323048 ave 323048 max 323048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323048 Ave neighs/atom = 80.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819889701489, Press = -0.359397248322982 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13091.247 -13091.247 -13264.482 -13264.482 335.13412 335.13412 67449.12 67449.12 618.81425 618.81425 42000 -13086.766 -13086.766 -13257.004 -13257.004 329.33744 329.33744 67658.349 67658.349 -1320.5703 -1320.5703 Loop time of 74.0218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.562 hours/ns, 13.510 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 | 73.868 | 73.868 | 73.868 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021553 | 0.021553 | 0.021553 | 0.0 | 0.03 Output | 5.2419e-05 | 5.2419e-05 | 5.2419e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.16 Other | | 0.01069 | | | 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: 323142 ave 323142 max 323142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323142 Ave neighs/atom = 80.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770109212047, Press = 0.0243376675369605 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13086.766 -13086.766 -13257.004 -13257.004 329.33744 329.33744 67658.349 67658.349 -1320.5703 -1320.5703 43000 -13092.723 -13092.723 -13261.806 -13261.806 327.10326 327.10326 67403.08 67403.08 1207.0617 1207.0617 Loop time of 74.0271 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.563 hours/ns, 13.509 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 | 73.873 | 73.873 | 73.873 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021667 | 0.021667 | 0.021667 | 0.0 | 0.03 Output | 4.9463e-05 | 4.9463e-05 | 4.9463e-05 | 0.0 | 0.00 Modify | 0.12185 | 0.12185 | 0.12185 | 0.0 | 0.16 Other | | 0.01071 | | | 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: 322610 ave 322610 max 322610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322610 Ave neighs/atom = 80.6525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.769802516015, Press = 0.177499139191519 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13092.723 -13092.723 -13261.806 -13261.806 327.10326 327.10326 67403.08 67403.08 1207.0617 1207.0617 44000 -13084.712 -13084.712 -13257.228 -13257.228 333.74361 333.74361 67603.445 67603.445 -700.37074 -700.37074 Loop time of 73.9762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.549 hours/ns, 13.518 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 | 73.822 | 73.822 | 73.822 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021713 | 0.021713 | 0.021713 | 0.0 | 0.03 Output | 5.0435e-05 | 5.0435e-05 | 5.0435e-05 | 0.0 | 0.00 Modify | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.16 Other | | 0.01074 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323252 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720412053089, Press = -0.685059193793764 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13084.712 -13084.712 -13257.228 -13257.228 333.74361 333.74361 67603.445 67603.445 -700.37074 -700.37074 45000 -13089.601 -13089.601 -13260.362 -13260.362 330.34771 330.34771 67502.492 67502.492 249.33437 249.33437 Loop time of 73.9993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.555 hours/ns, 13.514 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 | 73.845 | 73.845 | 73.845 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021571 | 0.021571 | 0.021571 | 0.0 | 0.03 Output | 5.9242e-05 | 5.9242e-05 | 5.9242e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.16 Other | | 0.01071 | | | 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: 322686 ave 322686 max 322686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322686 Ave neighs/atom = 80.6715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.710201743779, Press = 0.444703518884428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13089.601 -13089.601 -13260.362 -13260.362 330.34771 330.34771 67502.492 67502.492 249.33437 249.33437 46000 -13080.659 -13080.659 -13256.952 -13256.952 341.05159 341.05159 67536.749 67536.749 182.17183 182.17183 Loop time of 73.9176 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.533 hours/ns, 13.529 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 | 73.763 | 73.763 | 73.763 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021645 | 0.021645 | 0.021645 | 0.0 | 0.03 Output | 6.8399e-05 | 6.8399e-05 | 6.8399e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.16 Other | | 0.0107 | | | 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: 323062 ave 323062 max 323062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323062 Ave neighs/atom = 80.7655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.746587943353, Press = -0.366928930398113 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13080.659 -13080.659 -13256.952 -13256.952 341.05159 341.05159 67536.749 67536.749 182.17183 182.17183 47000 -13088.147 -13088.147 -13259.999 -13259.999 332.45868 332.45868 67585.619 67585.619 -724.43191 -724.43191 Loop time of 74.0132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.559 hours/ns, 13.511 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 | 73.859 | 73.859 | 73.859 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.03 Output | 5.1888e-05 | 5.1888e-05 | 5.1888e-05 | 0.0 | 0.00 Modify | 0.12175 | 0.12175 | 0.12175 | 0.0 | 0.16 Other | | 0.0107 | | | 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: 322928 ave 322928 max 322928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322928 Ave neighs/atom = 80.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782792377814, Press = 0.140336776824105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13088.147 -13088.147 -13259.999 -13259.999 332.45868 332.45868 67585.619 67585.619 -724.43191 -724.43191 48000 -13085.69 -13085.69 -13256.731 -13256.731 330.88998 330.88998 67409.18 67409.18 1606.2983 1606.2983 Loop time of 74.1308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.592 hours/ns, 13.490 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 | 73.977 | 73.977 | 73.977 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021622 | 0.021622 | 0.021622 | 0.0 | 0.03 Output | 4.9594e-05 | 4.9594e-05 | 4.9594e-05 | 0.0 | 0.00 Modify | 0.12184 | 0.12184 | 0.12184 | 0.0 | 0.16 Other | | 0.01076 | | | 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: 322794 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.6985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.776586874673, Press = -0.393474372044366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13085.69 -13085.69 -13256.731 -13256.731 330.88998 330.88998 67409.18 67409.18 1606.2983 1606.2983 49000 -13093.904 -13093.904 -13262.184 -13262.184 325.54772 325.54772 67654.828 67654.828 -1582.2971 -1582.2971 Loop time of 74.0065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.557 hours/ns, 13.512 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 | 73.853 | 73.853 | 73.853 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021576 | 0.021576 | 0.021576 | 0.0 | 0.03 Output | 4.768e-05 | 4.768e-05 | 4.768e-05 | 0.0 | 0.00 Modify | 0.12158 | 0.12158 | 0.12158 | 0.0 | 0.16 Other | | 0.0107 | | | 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: 323314 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.8285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.777604385861, Press = -0.214829474199124 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13093.904 -13093.904 -13262.184 -13262.184 325.54772 325.54772 67654.828 67654.828 -1582.2971 -1582.2971 50000 -13087.577 -13087.577 -13258.48 -13258.48 330.62508 330.62508 67442.759 67442.759 1024.4303 1024.4303 Loop time of 73.8377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.170 ns/day, 20.510 hours/ns, 13.543 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 | 73.684 | 73.684 | 73.684 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.03 Output | 5.2519e-05 | 5.2519e-05 | 5.2519e-05 | 0.0 | 0.00 Modify | 0.12169 | 0.12169 | 0.12169 | 0.0 | 0.16 Other | | 0.01073 | | | 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: 322592 ave 322592 max 322592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322592 Ave neighs/atom = 80.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73204715619, Press = 0.286061490959661 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13087.577 -13087.577 -13258.48 -13258.48 330.62508 330.62508 67442.759 67442.759 1024.4303 1024.4303 51000 -13091.356 -13091.356 -13260.312 -13260.312 326.85772 326.85772 67538.238 67538.238 -222.94938 -222.94938 Loop time of 74.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.558 hours/ns, 13.512 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 | 73.856 | 73.856 | 73.856 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.03 Output | 5.291e-05 | 5.291e-05 | 5.291e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.16 Other | | 0.01074 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323342 ave 323342 max 323342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323342 Ave neighs/atom = 80.8355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.719850248661, Press = -0.283466181183472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13091.356 -13091.356 -13260.312 -13260.312 326.85772 326.85772 67538.238 67538.238 -222.94938 -222.94938 52000 -13084.793 -13084.793 -13254.619 -13254.619 328.54068 328.54068 67554.614 67554.614 98.788659 98.788659 Loop time of 73.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.531 hours/ns, 13.530 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 | 73.757 | 73.757 | 73.757 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021678 | 0.021678 | 0.021678 | 0.0 | 0.03 Output | 0.00010505 | 0.00010505 | 0.00010505 | 0.0 | 0.00 Modify | 0.12182 | 0.12182 | 0.12182 | 0.0 | 0.16 Other | | 0.01073 | | | 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: 322908 ave 322908 max 322908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322908 Ave neighs/atom = 80.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696083618266, Press = -0.00665594251380929 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13084.793 -13084.793 -13254.619 -13254.619 328.54068 328.54068 67554.614 67554.614 98.788659 98.788659 53000 -13086.941 -13086.941 -13257.923 -13257.923 330.77649 330.77649 67540.776 67540.776 -6.7759066 -6.7759066 Loop time of 74.1939 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.609 hours/ns, 13.478 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.039 | 74.039 | 74.039 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021669 | 0.021669 | 0.021669 | 0.0 | 0.03 Output | 6.2989e-05 | 6.2989e-05 | 6.2989e-05 | 0.0 | 0.00 Modify | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.16 Other | | 0.01077 | | | 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: 323002 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.7505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713944698875, Press = -0.0612679090144958 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13086.941 -13086.941 -13257.923 -13257.923 330.77649 330.77649 67540.776 67540.776 -6.7759066 -6.7759066 54000 -13084.443 -13084.443 -13258.924 -13258.924 337.54458 337.54458 67514.06 67514.06 270.82962 270.82962 Loop time of 74.1501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.597 hours/ns, 13.486 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.996 | 73.996 | 73.996 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021616 | 0.021616 | 0.021616 | 0.0 | 0.03 Output | 4.8942e-05 | 4.8942e-05 | 4.8942e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.16 Other | | 0.01072 | | | 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: 322990 ave 322990 max 322990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322990 Ave neighs/atom = 80.7475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.770154707646, Press = -0.216935815955366 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13084.443 -13084.443 -13258.924 -13258.924 337.54458 337.54458 67514.06 67514.06 270.82962 270.82962 55000 -13084.449 -13084.449 -13258.598 -13258.598 336.90262 336.90262 67590.286 67590.286 -545.24873 -545.24873 Loop time of 74.0959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.582 hours/ns, 13.496 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.941 | 73.941 | 73.941 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021724 | 0.021724 | 0.021724 | 0.0 | 0.03 Output | 5.2449e-05 | 5.2449e-05 | 5.2449e-05 | 0.0 | 0.00 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.16 Other | | 0.01076 | | | 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: 323040 ave 323040 max 323040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323040 Ave neighs/atom = 80.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.78369876487, Press = -0.202691642583036 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13084.449 -13084.449 -13258.598 -13258.598 336.90262 336.90262 67590.286 67590.286 -545.24873 -545.24873 56000 -13087.802 -13087.802 -13261.089 -13261.089 335.23534 335.23534 67491.269 67491.269 280.17218 280.17218 Loop time of 74.1287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.591 hours/ns, 13.490 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.974 | 73.974 | 73.974 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021597 | 0.021597 | 0.021597 | 0.0 | 0.03 Output | 4.8361e-05 | 4.8361e-05 | 4.8361e-05 | 0.0 | 0.00 Modify | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.16 Other | | 0.01073 | | | 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: 322678 ave 322678 max 322678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322678 Ave neighs/atom = 80.6695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836621237833, Press = 0.155756785781437 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13087.802 -13087.802 -13261.089 -13261.089 335.23534 335.23534 67491.269 67491.269 280.17218 280.17218 57000 -13081.106 -13081.106 -13255.097 -13255.097 336.59708 336.59708 67596.661 67596.661 -336.05098 -336.05098 Loop time of 74.1392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.165 ns/day, 20.594 hours/ns, 13.488 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.985 | 73.985 | 73.985 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021712 | 0.021712 | 0.021712 | 0.0 | 0.03 Output | 4.3272e-05 | 4.3272e-05 | 4.3272e-05 | 0.0 | 0.00 Modify | 0.12188 | 0.12188 | 0.12188 | 0.0 | 0.16 Other | | 0.01071 | | | 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: 323110 ave 323110 max 323110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323110 Ave neighs/atom = 80.7775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867266821714, Press = -0.383534446450274 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13081.106 -13081.106 -13255.097 -13255.097 336.59708 336.59708 67596.661 67596.661 -336.05098 -336.05098 58000 -13088.602 -13088.602 -13260.525 -13260.525 332.59675 332.59675 67525.097 67525.097 -27.620165 -27.620165 Loop time of 74.1151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.588 hours/ns, 13.493 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.961 | 73.961 | 73.961 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02154 | 0.02154 | 0.02154 | 0.0 | 0.03 Output | 4.5766e-05 | 4.5766e-05 | 4.5766e-05 | 0.0 | 0.00 Modify | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.16 Other | | 0.01069 | | | 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: 322930 ave 322930 max 322930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322930 Ave neighs/atom = 80.7325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897322952261, Press = 0.403677338323472 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13088.602 -13088.602 -13260.525 -13260.525 332.59675 332.59675 67525.097 67525.097 -27.620165 -27.620165 59000 -13086.468 -13086.468 -13256.638 -13256.638 329.20457 329.20457 67530.761 67530.761 249.07894 249.07894 Loop time of 73.9968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.555 hours/ns, 13.514 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.843 | 73.843 | 73.843 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021691 | 0.021691 | 0.021691 | 0.0 | 0.03 Output | 4.4294e-05 | 4.4294e-05 | 4.4294e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.16 Other | | 0.01065 | | | 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: 322976 ave 322976 max 322976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322976 Ave neighs/atom = 80.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919852463491, Press = -0.60237271326883 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13086.468 -13086.468 -13256.638 -13256.638 329.20457 329.20457 67530.761 67530.761 249.07894 249.07894 60000 -13089.65 -13089.65 -13261.893 -13261.893 333.21485 333.21485 67556.69 67556.69 -451.0894 -451.0894 Loop time of 74.0967 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.582 hours/ns, 13.496 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.943 | 73.943 | 73.943 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021574 | 0.021574 | 0.021574 | 0.0 | 0.03 Output | 4.6257e-05 | 4.6257e-05 | 4.6257e-05 | 0.0 | 0.00 Modify | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.16 Other | | 0.01069 | | | 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: 323018 ave 323018 max 323018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323018 Ave neighs/atom = 80.7545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929998101677, Press = 0.3297092239368 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13089.65 -13089.65 -13261.893 -13261.893 333.21485 333.21485 67556.69 67556.69 -451.0894 -451.0894 61000 -13084.038 -13084.038 -13256.723 -13256.723 334.07094 334.07094 67474.586 67474.586 881.80305 881.80305 Loop time of 73.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.539 hours/ns, 13.525 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.786 | 73.786 | 73.786 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.03 Output | 4.5737e-05 | 4.5737e-05 | 4.5737e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.16 Other | | 0.01067 | | | 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: 322900 ave 322900 max 322900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322900 Ave neighs/atom = 80.725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912246348926, Press = -0.650064745767101 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13084.038 -13084.038 -13256.723 -13256.723 334.07094 334.07094 67474.586 67474.586 881.80305 881.80305 62000 -13089.582 -13089.582 -13260.356 -13260.356 330.37394 330.37394 67645.936 67645.936 -1378.7511 -1378.7511 Loop time of 73.9978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.168 ns/day, 20.555 hours/ns, 13.514 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.844 | 73.844 | 73.844 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021626 | 0.021626 | 0.021626 | 0.0 | 0.03 Output | 5.3841e-05 | 5.3841e-05 | 5.3841e-05 | 0.0 | 0.00 Modify | 0.12163 | 0.12163 | 0.12163 | 0.0 | 0.16 Other | | 0.01072 | | | 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: 323198 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.7995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912482886725, Press = 0.37402843088474 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13089.582 -13089.582 -13260.356 -13260.356 330.37394 330.37394 67645.936 67645.936 -1378.7511 -1378.7511 63000 -13086.005 -13086.005 -13260.955 -13260.955 338.45212 338.45212 67494.128 67494.128 363.76237 363.76237 Loop time of 74.0655 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.574 hours/ns, 13.502 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.912 | 73.912 | 73.912 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021522 | 0.021522 | 0.021522 | 0.0 | 0.03 Output | 4.7089e-05 | 4.7089e-05 | 4.7089e-05 | 0.0 | 0.00 Modify | 0.12164 | 0.12164 | 0.12164 | 0.0 | 0.16 Other | | 0.01065 | | | 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: 322804 ave 322804 max 322804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322804 Ave neighs/atom = 80.701 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923160660017, Press = -0.175460691840833 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13086.005 -13086.005 -13260.955 -13260.955 338.45212 338.45212 67494.128 67494.128 363.76237 363.76237 64000 -13087.902 -13087.902 -13260.266 -13260.266 333.44931 333.44931 67580.951 67580.951 -622.98087 -622.98087 Loop time of 74.111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.586 hours/ns, 13.493 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.957 | 73.957 | 73.957 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021554 | 0.021554 | 0.021554 | 0.0 | 0.03 Output | 4.6458e-05 | 4.6458e-05 | 4.6458e-05 | 0.0 | 0.00 Modify | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.16 Other | | 0.01067 | | | 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: 323092 ave 323092 max 323092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323092 Ave neighs/atom = 80.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.933114173131, Press = -0.140477243759967 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 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 -13087.902 -13087.902 -13260.266 -13260.266 333.44931 333.44931 67580.951 67580.951 -622.98087 -622.98087 65000 -13084.725 -13084.725 -13260.34 -13260.34 339.74013 339.74013 67469.33 67469.33 705.65214 705.65214 Loop time of 74.0124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.559 hours/ns, 13.511 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.858 | 73.858 | 73.858 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021638 | 0.021638 | 0.021638 | 0.0 | 0.03 Output | 4.251e-05 | 4.251e-05 | 4.251e-05 | 0.0 | 0.00 Modify | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.16 Other | | 0.0107 | | | 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: 322844 ave 322844 max 322844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322844 Ave neighs/atom = 80.711 Neighbor list builds = 0 Dangerous builds = 0 67532.1007279611 LAMMPS calculation completed