LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.325 3.325 3.325 Created orthogonal box = (0 0 0) to (33.25 33.25 33.25) 1 by 1 by 1 MPI processor grid Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (33.25 33.25 33.25) create_atoms CPU = 0.002 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 36759.95272962 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_354152387712_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.509 | 9.509 | 9.509 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58615.539 -58615.539 -58960 -58960 333.15 333.15 36759.953 36759.953 10008.91 10008.91 1000 -58259.708 -58259.708 -58620.939 -58620.939 349.36878 349.36878 37440.26 37440.26 -1433.7579 -1433.7579 Loop time of 50.6669 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.074 hours/ns, 19.737 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 | 50.319 | 50.319 | 50.319 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046442 | 0.046442 | 0.046442 | 0.0 | 0.09 Output | 0.00024273 | 0.00024273 | 0.00024273 | 0.0 | 0.00 Modify | 0.25891 | 0.25891 | 0.25891 | 0.0 | 0.51 Other | | 0.0424 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976000 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58259.708 -58259.708 -58620.939 -58620.939 349.36878 349.36878 37440.26 37440.26 -1433.7579 -1433.7579 2000 -58290.381 -58290.381 -58631.649 -58631.649 330.06206 330.06206 37411.294 37411.294 -329.53904 -329.53904 Loop time of 50.6467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.706 ns/day, 14.069 hours/ns, 19.745 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 | 50.295 | 50.295 | 50.295 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042894 | 0.042894 | 0.042894 | 0.0 | 0.08 Output | 0.00013341 | 0.00013341 | 0.00013341 | 0.0 | 0.00 Modify | 0.26739 | 0.26739 | 0.26739 | 0.0 | 0.53 Other | | 0.04078 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916520 ave 916520 max 916520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916520 Ave neighs/atom = 114.565 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58290.381 -58290.381 -58631.649 -58631.649 330.06206 330.06206 37411.294 37411.294 -329.53904 -329.53904 3000 -58282.161 -58282.161 -58627.84 -58627.84 334.32798 334.32798 37414.101 37414.101 -314.35539 -314.35539 Loop time of 50.8048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.701 ns/day, 14.112 hours/ns, 19.683 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 | 50.453 | 50.453 | 50.453 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043 | 0.043 | 0.043 | 0.0 | 0.08 Output | 0.00020151 | 0.00020151 | 0.00020151 | 0.0 | 0.00 Modify | 0.26679 | 0.26679 | 0.26679 | 0.0 | 0.53 Other | | 0.04217 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917494 ave 917494 max 917494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917494 Ave neighs/atom = 114.68675 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58282.161 -58282.161 -58627.84 -58627.84 334.32798 334.32798 37414.101 37414.101 -314.35539 -314.35539 4000 -58277.528 -58277.528 -58623.22 -58623.22 334.34036 334.34036 37412.368 37412.368 415.36067 415.36067 Loop time of 50.4945 on 1 procs for 1000 steps with 8000 atoms Performance: 1.711 ns/day, 14.026 hours/ns, 19.804 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 | 50.158 | 50.158 | 50.158 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04138 | 0.04138 | 0.04138 | 0.0 | 0.08 Output | 0.00013109 | 0.00013109 | 0.00013109 | 0.0 | 0.00 Modify | 0.25778 | 0.25778 | 0.25778 | 0.0 | 0.51 Other | | 0.03722 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9424 ave 9424 max 9424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918114 ave 918114 max 918114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918114 Ave neighs/atom = 114.76425 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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58277.528 -58277.528 -58623.22 -58623.22 334.34036 334.34036 37412.368 37412.368 415.36067 415.36067 5000 -58289.06 -58289.06 -58634.274 -58634.274 333.87905 333.87905 37386.312 37386.312 1844.6293 1844.6293 Loop time of 50.8615 on 1 procs for 1000 steps with 8000 atoms Performance: 1.699 ns/day, 14.128 hours/ns, 19.661 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 | 50.509 | 50.509 | 50.509 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042417 | 0.042417 | 0.042417 | 0.0 | 0.08 Output | 0.00024771 | 0.00024771 | 0.00024771 | 0.0 | 0.00 Modify | 0.26743 | 0.26743 | 0.26743 | 0.0 | 0.53 Other | | 0.04207 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917750 ave 917750 max 917750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917750 Ave neighs/atom = 114.71875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.962987921568, Press = -453.528802912428 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58289.06 -58289.06 -58634.274 -58634.274 333.87905 333.87905 37386.312 37386.312 1844.6293 1844.6293 6000 -58275.729 -58275.729 -58628.223 -58628.223 340.91991 340.91991 37400.148 37400.148 927.56775 927.56775 Loop time of 50.4711 on 1 procs for 1000 steps with 8000 atoms Performance: 1.712 ns/day, 14.020 hours/ns, 19.813 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 | 50.129 | 50.129 | 50.129 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040369 | 0.040369 | 0.040369 | 0.0 | 0.08 Output | 9.7464e-05 | 9.7464e-05 | 9.7464e-05 | 0.0 | 0.00 Modify | 0.26717 | 0.26717 | 0.26717 | 0.0 | 0.53 Other | | 0.03481 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9419 ave 9419 max 9419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 919300 ave 919300 max 919300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 919300 Ave neighs/atom = 114.9125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917280100638, Press = 105.672123858604 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58275.729 -58275.729 -58628.223 -58628.223 340.91991 340.91991 37400.148 37400.148 927.56775 927.56775 7000 -58286.954 -58286.954 -58624.21 -58624.21 326.18164 326.18164 37446.97 37446.97 -3394.0681 -3394.0681 Loop time of 50.6962 on 1 procs for 1000 steps with 8000 atoms Performance: 1.704 ns/day, 14.082 hours/ns, 19.725 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 | 50.342 | 50.342 | 50.342 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042029 | 0.042029 | 0.042029 | 0.0 | 0.08 Output | 9.3476e-05 | 9.3476e-05 | 9.3476e-05 | 0.0 | 0.00 Modify | 0.27209 | 0.27209 | 0.27209 | 0.0 | 0.54 Other | | 0.03977 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9382 ave 9382 max 9382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918140 ave 918140 max 918140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918140 Ave neighs/atom = 114.7675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89873878504, Press = 1.53738240143207 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58286.954 -58286.954 -58624.21 -58624.21 326.18164 326.18164 37446.97 37446.97 -3394.0681 -3394.0681 8000 -58280.953 -58280.953 -58626.205 -58626.205 333.91467 333.91467 37414.687 37414.687 -315.97029 -315.97029 Loop time of 50.6797 on 1 procs for 1000 steps with 8000 atoms Performance: 1.705 ns/day, 14.078 hours/ns, 19.732 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 | 50.328 | 50.328 | 50.328 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040763 | 0.040763 | 0.040763 | 0.0 | 0.08 Output | 0.00010177 | 0.00010177 | 0.00010177 | 0.0 | 0.00 Modify | 0.26989 | 0.26989 | 0.26989 | 0.0 | 0.53 Other | | 0.04118 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916422 ave 916422 max 916422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916422 Ave neighs/atom = 114.55275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.124301011322, Press = -26.8233643322758 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58280.953 -58280.953 -58626.205 -58626.205 333.91467 333.91467 37414.687 37414.687 -315.97029 -315.97029 9000 -58279.783 -58279.783 -58626.337 -58626.337 335.1746 335.1746 37394.341 37394.341 1593.347 1593.347 Loop time of 50.7835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.701 ns/day, 14.107 hours/ns, 19.691 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 | 50.426 | 50.426 | 50.426 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041435 | 0.041435 | 0.041435 | 0.0 | 0.08 Output | 0.0001139 | 0.0001139 | 0.0001139 | 0.0 | 0.00 Modify | 0.27454 | 0.27454 | 0.27454 | 0.0 | 0.54 Other | | 0.04145 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9362 ave 9362 max 9362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918106 ave 918106 max 918106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918106 Ave neighs/atom = 114.76325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.011433202222, Press = -6.39175650699134 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58279.783 -58279.783 -58626.337 -58626.337 335.1746 335.1746 37394.341 37394.341 1593.347 1593.347 10000 -58287.817 -58287.817 -58629.013 -58629.013 329.9914 329.9914 37399.021 37399.021 1020.8833 1020.8833 Loop time of 49.7937 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.832 hours/ns, 20.083 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 | 49.475 | 49.475 | 49.475 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038268 | 0.038268 | 0.038268 | 0.0 | 0.08 Output | 0.00013417 | 0.00013417 | 0.00013417 | 0.0 | 0.00 Modify | 0.25305 | 0.25305 | 0.25305 | 0.0 | 0.51 Other | | 0.02727 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9338 ave 9338 max 9338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918762 ave 918762 max 918762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918762 Ave neighs/atom = 114.84525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.076573011077, Press = 8.47427366695247 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58287.817 -58287.817 -58629.013 -58629.013 329.9914 329.9914 37399.021 37399.021 1020.8833 1020.8833 11000 -58279.075 -58279.075 -58624.921 -58624.921 334.48962 334.48962 37447.672 37447.672 -3331.7 -3331.7 Loop time of 49.7826 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.828 hours/ns, 20.087 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 | 49.464 | 49.464 | 49.464 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038489 | 0.038489 | 0.038489 | 0.0 | 0.08 Output | 8.5692e-05 | 8.5692e-05 | 8.5692e-05 | 0.0 | 0.00 Modify | 0.2527 | 0.2527 | 0.2527 | 0.0 | 0.51 Other | | 0.02701 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917824 ave 917824 max 917824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917824 Ave neighs/atom = 114.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137013192834, Press = -0.503573338096468 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58279.075 -58279.075 -58624.921 -58624.921 334.48962 334.48962 37447.672 37447.672 -3331.7 -3331.7 12000 -58273.18 -58273.18 -58619.248 -58619.248 334.70437 334.70437 37429.345 37429.345 -646.68943 -646.68943 Loop time of 49.8983 on 1 procs for 1000 steps with 8000 atoms Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 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 | 49.579 | 49.579 | 49.579 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038679 | 0.038679 | 0.038679 | 0.0 | 0.08 Output | 8.7655e-05 | 8.7655e-05 | 8.7655e-05 | 0.0 | 0.00 Modify | 0.25334 | 0.25334 | 0.25334 | 0.0 | 0.51 Other | | 0.02717 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916416 ave 916416 max 916416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916416 Ave neighs/atom = 114.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166324352553, Press = -16.5075829092517 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58273.18 -58273.18 -58619.248 -58619.248 334.70437 334.70437 37429.345 37429.345 -646.68943 -646.68943 13000 -58283.806 -58283.806 -58627.025 -58627.025 331.94959 331.94959 37380.668 37380.668 3181.0051 3181.0051 Loop time of 49.7898 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.831 hours/ns, 20.084 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 | 49.471 | 49.471 | 49.471 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038415 | 0.038415 | 0.038415 | 0.0 | 0.08 Output | 8.8948e-05 | 8.8948e-05 | 8.8948e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 0.51 Other | | 0.02717 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9339 ave 9339 max 9339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916652 ave 916652 max 916652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916652 Ave neighs/atom = 114.5815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.312093144788, Press = -1.32213062505389 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58283.806 -58283.806 -58627.025 -58627.025 331.94959 331.94959 37380.668 37380.668 3181.0051 3181.0051 14000 -58275.687 -58275.687 -58623.132 -58 -58703.002 -58703.002 251.48395 251.48395 37308.735 37308.735 -2784.1355 -2784.1355 Loop time of 50.422 on 1 procs for 1000 steps with 8000 atoms Performance: 1.714 ns/day, 14.006 hours/ns, 19.833 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 | 50.106 | 50.106 | 50.106 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037986 | 0.037986 | 0.037986 | 0.0 | 0.08 Output | 0.0001705 | 0.0001705 | 0.0001705 | 0.0 | 0.00 Modify | 0.2512 | 0.2512 | 0.2512 | 0.0 | 0.50 Other | | 0.02697 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926134 ave 926134 max 926134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926134 Ave neighs/atom = 115.76675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.897799613949, Press = -8.58928584566175 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58442.98 -58442.98 -58703.002 -58703.002 251.48395 251.48395 37308.735 37308.735 -2784.1355 -2784.1355 15000 -58449.255 -58449.255 -58709.301 -58709.301 251.50654 251.50654 37296.589 37296.589 -2501.1012 -2501.1012 Loop time of 50.3777 on 1 procs for 1000 steps with 8000 atoms Performance: 1.715 ns/day, 13.994 hours/ns, 19.850 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 | 50.061 | 50.061 | 50.061 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038213 | 0.038213 | 0.038213 | 0.0 | 0.08 Output | 8.3898e-05 | 8.3898e-05 | 8.3898e-05 | 0.0 | 0.00 Modify | 0.25123 | 0.25123 | 0.25123 | 0.0 | 0.50 Other | | 0.02684 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925434 ave 925434 max 925434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925434 Ave neighs/atom = 115.67925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890679868186, Press = -11.8343656367211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58449.255 -58449.255 -58709.301 -58709.301 251.50654 251.50654 37296.589 37296.589 -2501.1012 -2501.1012 16000 -58441.998 -58441.998 -58707.05 -58707.05 256.34828 256.34828 37288.615 37288.615 -1319.1801 -1319.1801 Loop time of 50.2439 on 1 procs for 1000 steps with 8000 atoms Performance: 1.720 ns/day, 13.957 hours/ns, 19.903 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 | 49.927 | 49.927 | 49.927 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038467 | 0.038467 | 0.038467 | 0.0 | 0.08 Output | 8.3648e-05 | 8.3648e-05 | 8.3648e-05 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 0.50 Other | | 0.02713 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9475 ave 9475 max 9475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926560 ave 926560 max 926560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926560 Ave neighs/atom = 115.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.875388976672, Press = -7.24450913350842 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58441.998 -58441.998 -58707.05 -58707.05 256.34828 256.34828 37288.615 37288.615 -1319.1801 -1319.1801 17000 -58452.039 -58452.039 -58710.783 -58710.783 250.24736 250.24736 37269.589 37269.589 -381.92859 -381.92859 Loop time of 50.3414 on 1 procs for 1000 steps with 8000 atoms Performance: 1.716 ns/day, 13.984 hours/ns, 19.864 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 | 50.024 | 50.024 | 50.024 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038676 | 0.038676 | 0.038676 | 0.0 | 0.08 Output | 8.1775e-05 | 8.1775e-05 | 8.1775e-05 | 0.0 | 0.00 Modify | 0.25177 | 0.25177 | 0.25177 | 0.0 | 0.50 Other | | 0.02687 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926248 ave 926248 max 926248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926248 Ave neighs/atom = 115.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813298246712, Press = -5.4779442394949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58452.039 -58452.039 -58710.783 -58710.783 250.24736 250.24736 37269.589 37269.589 -381.92859 -381.92859 18000 -58446.624 -58446.624 -58707.261 -58707.261 252.07764 252.07764 37270.786 37270.786 421.6742 421.6742 Loop time of 50.3379 on 1 procs for 1000 steps with 8000 atoms Performance: 1.716 ns/day, 13.983 hours/ns, 19.866 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 | 50.021 | 50.021 | 50.021 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038039 | 0.038039 | 0.038039 | 0.0 | 0.08 Output | 8.4238e-05 | 8.4238e-05 | 8.4238e-05 | 0.0 | 0.00 Modify | 0.25188 | 0.25188 | 0.25188 | 0.0 | 0.50 Other | | 0.02709 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9390 ave 9390 max 9390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927486 ave 927486 max 927486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927486 Ave neighs/atom = 115.93575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80665920259, Press = -4.11167738696918 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58446.624 -58446.624 -58707.261 -58707.261 252.07764 252.07764 37270.786 37270.786 421.6742 421.6742 19000 -58440.787 -58440.787 -58702.544 -58702.544 253.16217 253.16217 37262.432 37262.432 1780.1661 1780.1661 Loop time of 50.3856 on 1 procs for 1000 steps with 8000 atoms Performance: 1.715 ns/day, 13.996 hours/ns, 19.847 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 | 50.068 | 50.068 | 50.068 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038241 | 0.038241 | 0.038241 | 0.0 | 0.08 Output | 5.4232e-05 | 5.4232e-05 | 5.4232e-05 | 0.0 | 0.00 Modify | 0.2523 | 0.2523 | 0.2523 | 0.0 | 0.50 Other | | 0.02695 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9447 ave 9447 max 9447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926730 ave 926730 max 926730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926730 Ave neighs/atom = 115.84125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783089265085, Press = -3.38591367343618 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58440.787 -58440.787 -58702.544 -58702.544 253.16217 253.16217 37262.432 37262.432 1780.1661 1780.1661 20000 -58444.225 -58444.225 -58707.358 -58707.358 254.49259 254.49259 37236.689 37236.689 3640.1214 3640.1214 Loop time of 50.3692 on 1 procs for 1000 steps with 8000 atoms Performance: 1.715 ns/day, 13.991 hours/ns, 19.853 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 | 50.051 | 50.051 | 50.051 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039022 | 0.039022 | 0.039022 | 0.0 | 0.08 Output | 8.5291e-05 | 8.5291e-05 | 8.5291e-05 | 0.0 | 0.00 Modify | 0.2518 | 0.2518 | 0.2518 | 0.0 | 0.50 Other | | 0.02708 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9494 ave 9494 max 9494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926476 ave 926476 max 926476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926476 Ave neighs/atom = 115.8095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.833393603122, Press = -1.01075203278103 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal l 20000 -58284.545 -58284.545 -58629.573 -58629.573 333.69828 333.69828 37405.728 37405.728 266.27462 266.27462 21000 -58278.751 -58278.751 -58625.548 -58625.548 335.40929 335.40929 37389.387 37389.387 2379.0579 2379.0579 Loop time of 49.8388 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.844 hours/ns, 20.065 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 | 49.52 | 49.52 | 49.52 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038698 | 0.038698 | 0.038698 | 0.0 | 0.08 Output | 5.7298e-05 | 5.7298e-05 | 5.7298e-05 | 0.0 | 0.00 Modify | 0.253 | 0.253 | 0.253 | 0.0 | 0.51 Other | | 0.02699 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917816 ave 917816 max 917816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917816 Ave neighs/atom = 114.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45038442332, Press = -0.0129682437109641 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58278.751 -58278.751 -58625.548 -58625.548 335.40929 335.40929 37389.387 37389.387 2379.0579 2379.0579 22000 -58277.972 -58277.972 -58624.858 -58624.858 335.49576 335.49576 37437.673 37437.673 -1938.3265 -1938.3265 Loop time of 49.8586 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.850 hours/ns, 20.057 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 | 49.539 | 49.539 | 49.539 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038955 | 0.038955 | 0.038955 | 0.0 | 0.08 Output | 8.7535e-05 | 8.7535e-05 | 8.7535e-05 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 0.51 Other | | 0.02734 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918416 ave 918416 max 918416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918416 Ave neighs/atom = 114.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439523957012, Press = 3.66932168757258 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58277.972 -58277.972 -58624.858 -58624.858 335.49576 335.49576 37437.673 37437.673 -1938.3265 -1938.3265 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63323 327.63323 37443.247 37443.247 -3264.3818 -3264.3818 Loop time of 49.7683 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.825 hours/ns, 20.093 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 | 49.449 | 49.449 | 49.449 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 0.08 Output | 8.5201e-05 | 8.5201e-05 | 8.5201e-05 | 0.0 | 0.00 Modify | 0.2536 | 0.2536 | 0.2536 | 0.0 | 0.51 Other | | 0.02727 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9395 ave 9395 max 9395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916520 ave 916520 max 916520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916520 Ave neighs/atom = 114.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442892493349, Press = -5.38921952005993 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58287.896 -58287.896 -58626.653 -58626.653 327.63323 327.63323 37443.247 37443.247 -3264.3818 -3264.3818 24000 -58277.788 -58277.788 -58623.979 -58623.979 334.82302 334.82302 37390.692 37390.692 2204.2359 2204.2359 Loop time of 49.7816 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.828 hours/ns, 20.088 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 | 49.462 | 49.462 | 49.462 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03807 | 0.03807 | 0.03807 | 0.0 | 0.08 Output | 8.8167e-05 | 8.8167e-05 | 8.8167e-05 | 0.0 | 0.00 Modify | 0.25375 | 0.25375 | 0.25375 | 0.0 | 0.51 Other | | 0.02748 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916438 ave 916438 max 916438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916438 Ave neighs/atom = 114.55475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.428857030971, Press = -5.37234682053144 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58277.788 -58277.788 -58623.979 -58623.979 334.82302 334.82302 37390.692 37390.692 2204.2359 2204.2359 25000 -58284.647 -58284.647 -58629.765 -58629.765 333.78582 333.78582 37394.612 37394.612 1566.8868 1566.8868 Loop time of 49.8414 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.845 hours/ns, 20.064 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 | 49.522 | 49.522 | 49.522 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038135 | 0.038135 | 0.038135 | 0.0 | 0.08 Output | 8.7134e-05 | 8.7134e-05 | 8.7134e-05 | 0.0 | 0.00 Modify | 0.25372 | 0.25372 | 0.25372 | 0.0 | 0.51 Other | | 0.0274 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9358 ave 9358 max 9358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917850 ave 917850 max 917850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917850 Ave neighs/atom = 114.73125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.420695123401, Press = -0.0780632870642736 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58284.647 -58284.647 -58629.765 -58629.765 333.78582 333.78582 37394.612 37394.612 1566.8868 1566.8868 26000 -58280.307 -58280.307 -58624.699 -58624.699 333.08262 333.08262 37416.125 37416.125 -275.23081 -275.23081 Loop time of 49.8427 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.845 hours/ns, 20.063 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 | 49.523 | 49.523 | 49.523 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038624 | 0.038624 | 0.038624 | 0.0 | 0.08 Output | 8.5851e-05 | 8.5851e-05 | 8.5851e-05 | 0.0 | 0.00 Modify | 0.25378 | 0.25378 | 0.25378 | 0.0 | 0.51 Other | | 0.02736 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9394 ave 9394 max 9394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918088 ave 918088 max 918088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918088 Ave neighs/atom = 114.761 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.49155856783, Press = -1.14995580176453 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58280.307 -58280.307 -58624.699 -58624.699 333.08262 333.08262 37416.125 37416.125 -275.23081 -275.23081 27000 -58279.294 -58279.294 -58623.738 -58623.738 333.13374 333.13374 37420.771 37420.771 -766.39426 -766.39426 Loop time of 49.8078 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.836 hours/ns, 20.077 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 | 49.489 | 49.489 | 49.489 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.08 Output | 5.7288e-05 | 5.7288e-05 | 5.7288e-05 | 0.0 | 0.00 Modify | 0.25396 | 0.25396 | 0.25396 | 0.0 | 0.51 Other | | 0.027 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917552 ave 917552 max 917552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917552 Ave neighs/atom = 114.694 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487920442862, Press = -0.996191135384034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58279.294 -58279.294 -58623.738 -58623.738 333.13374 333.13374 37420.771 37420.771 -766.39426 -766.39426 28000 -58281.825 -58281.825 -58622.845 -58622.845 329.82185 329.82185 37434.072 37434.072 -1602.3997 -1602.3997 Loop time of 49.8367 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.844 hours/ns, 20.066 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 | 49.516 | 49.516 | 49.516 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038092 | 0.038092 | 0.038092 | 0.0 | 0.08 Output | 9.6392e-05 | 9.6392e-05 | 9.6392e-05 | 0.0 | 0.00 Modify | 0.25455 | 0.25455 | 0.25455 | 0.0 | 0.51 Other | | 0.02752 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9334 ave 9334 max 9334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917070 ave 917070 max 917070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917070 Ave neighs/atom = 114.63375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.531735551501, Press = -3.44834846301513 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58281.825 -58281.825 -58622.845 -58622.845 329.82185 329.82185 37434.072 37434.072 -1602.3997 -1602.3997 29000 -58282.894 -58282.894 -58631.055 -58631.055 336.72787 336.72787 37378.055 37378.055 3185.228 3185.228 Loop time of 49.8234 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.840 hours/ns, 20.071 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 | 49.503 | 49.503 | 49.503 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038408 | 0.038408 | 0.038408 | 0.0 | 0.08 Output | 8.8037e-05 | 8.8037e-05 | 8.8037e-05 | 0.0 | 0.00 Modify | 0.25417 | 0.25417 | 0.25417 | 0.0 | 0.51 Other | | 0.02753 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916356 ave 916356 max 916356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916356 Ave neighs/atom = 114.5445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503550661938, Press = -3.77486584735708 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58282.894 -58282.894 -58631.055 -58631.055 336.72787 336.72787 37378.055 37378.055 3185.228 3185.228 30000 -58277.322 -58277.322 -58624.774 -58624.774 336.0428 336.0428 37397.415 37397.415 1677.3208 1677.3208 Loop time of 49.8352 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 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 | 49.515 | 49.515 | 49.515 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038811 | 0.038811 | 0.038811 | 0.0 | 0.08 Output | 8.8908e-05 | 8.8908e-05 | 8.8908e-05 | 0.0 | 0.00 Modify | 0.25427 | 0.25427 | 0.25427 | 0.0 | 0.51 Other | | 0.02738 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918800 ave 918800 max 918800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918800 Ave neighs/atom = 114.85 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.552752056398, Press = 2.29121053378588 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58277.322 -58277.322 -58624.774 -58624.774 336.0428 336.0428 37397.415 37397.415 1677.3208 1677.3208 31000 -58278.767 -58278.767 -58627.348 -58627.348 337.13425 337.13425 37432.119 37432.119 -1268.9918 -1268.9918 Loop time of 49.8533 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.848 hours/ns, 20.059 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 | 49.534 | 49.534 | 49.534 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037961 | 0.037961 | 0.037961 | 0.0 | 0.08 Output | 9.1303e-05 | 9.1303e-05 | 9.1303e-05 | 0.0 | 0.00 Modify | 0.25434 | 0.25434 | 0.25434 | 0.0 | 0.51 Other | | 0.02736 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917826 ave 917826 max 917826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917826 Ave neighs/atom = 114.72825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.533409350179, Press = -0.181198883258347 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58278.767 -58278.767 -58627.348 -58627.348 337.13425 337.13425 37432.119 37432.119 -1268.9918 -1268.9918 32000 -58286.632 -58286.632 -58631.487 -58631.487 333.53161 333.53161 37421.739 37421.739 -1382.726 -1382.726 Loop time of 49.8666 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.852 hours/ns, 20.054 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 | 49.547 | 49.547 | 49.547 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038443 | 0.038443 | 0.038443 | 0.0 | 0.08 Output | 8.5261e-05 | 8.5261e-05 | 8.5261e-05 | 0.0 | 0.00 Modify | 0.25395 | 0.25395 | 0.25395 | 0.0 | 0.51 Other | | 0.02747 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9438 ave 9438 max 9438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916374 ave 916374 max 916374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916374 Ave neighs/atom = 114.54675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.518523711976, Press = -2.98474307498757 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58286.632 -58286.632 -58631.487 -58631.487 333.53161 333.53161 37421.739 37421.739 -1382.726 -1382.726 33000 -58280.53 -58280.53 -58625.008 -58625.008 333.16599 333.16599 37398.975 37398.975 1652.2736 1652.2736 Loop time of 49.8272 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 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 | 49.507 | 49.507 | 49.507 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038607 | 0.038607 | 0.038607 | 0.0 | 0.08 Output | 5.6837e-05 | 5.6837e-05 | 5.6837e-05 | 0.0 | 0.00 Modify | 0.25359 | 0.25359 | 0.25359 | 0.0 | 0.51 Other | | 0.02751 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917272 ave 917272 max 917272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917272 Ave neighs/atom = 114.659 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464750705193, Press = -1.90399336610166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58280.53 -58280.53 -58625.008 -58625.008 333.16599 333.16599 37398.975 37398.975 1652.2736 1652.2736 34000 -58289.775 -58289.775 -58628.538 -58628.538 327.63876 327.63876 37402.521 37402.521 484.94475 484.94475 Loop time of 49.8168 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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 | 49.497 | 49.497 | 49.497 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038329 | 0.038329 | 0.038329 | 0.0 | 0.08 Output | 8.7245e-05 | 8.7245e-05 | 8.7245e-05 | 0.0 | 0.00 Modify | 0.25397 | 0.25397 | 0.25397 | 0.0 | 0.51 Other | | 0.0274 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9420 ave 9420 max 9420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917722 ave 917722 max 917722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917722 Ave neighs/atom = 114.71525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404263710435, Press = 0.590706497317488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58289.775 -58289.775 -58628.538 -58628.538 327.63876 327.63876 37402.521 37402.521 484.94475 484.94475 35000 -58286.809 -58286.809 -58626.213 -58626.213 328.25857 328.25857 37405.536 37405.536 1079.756 1079.756 Loop time of 49.8212 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 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 | 49.501 | 49.501 | 49.501 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038918 | 0.038918 | 0.038918 | 0.0 | 0.08 Output | 8.8347e-05 | 8.8347e-05 | 8.8347e-05 | 0.0 | 0.00 Modify | 0.25375 | 0.25375 | 0.25375 | 0.0 | 0.51 Other | | 0.02729 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9428 ave 9428 max 9428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917770 ave 917770 max 917770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917770 Ave neighs/atom = 114.72125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.401825949794, Press = -1.23755348354511 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58286.809 -58286.809 -58626.213 -58626.213 328.25857 328.25857 37405.536 37405.536 1079.756 1079.756 36000 -58278.015 -58278.015 -58628.371 -58628.371 338.85132 338.85132 37420.929 37420.929 -501.98804 -501.98804 Loop time of 49.8206 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.839 hours/ns, 20.072 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 | 49.5 | 49.5 | 49.5 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038882 | 0.038882 | 0.038882 | 0.0 | 0.08 Output | 8.9308e-05 | 8.9308e-05 | 8.9308e-05 | 0.0 | 0.00 Modify | 0.25374 | 0.25374 | 0.25374 | 0.0 | 0.51 Other | | 0.02745 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916908 ave 916908 max 916908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916908 Ave neighs/atom = 114.6135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.411173973358, Press = -0.249937333388237 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58278.015 -58278.015 -58628.371 -58628.371 338.85132 338.85132 37420.929 37420.929 -501.98804 -501.98804 37000 -58283.787 -58283.787 -58629.053 -58629.053 333.9292 333.9292 37436.642 37436.642 -2234.907 -2234.907 Loop time of 49.7785 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 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 | 49.458 | 49.458 | 49.458 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038733 | 0.038733 | 0.038733 | 0.0 | 0.08 Output | 8.8517e-05 | 8.8517e-05 | 8.8517e-05 | 0.0 | 0.00 Modify | 0.25409 | 0.25409 | 0.25409 | 0.0 | 0.51 Other | | 0.02738 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9443 ave 9443 max 9443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917048 ave 917048 max 917048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917048 Ave neighs/atom = 114.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.402630805054, Press = -3.07170771999454 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58283.787 -58283.787 -58629.053 -58629.053 333.9292 333.9292 37436.642 37436.642 -2234.907 -2234.907 38000 -58283.349 -58283.349 -58627.44 -58627.44 332.79222 332.79222 37374.203 37374.203 3724.8878 3724.8878 Loop time of 49.8654 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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 | 49.545 | 49.545 | 49.545 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038587 | 0.038587 | 0.038587 | 0.0 | 0.08 Output | 8.7625e-05 | 8.7625e-05 | 8.7625e-05 | 0.0 | 0.00 Modify | 0.25438 | 0.25438 | 0.25438 | 0.0 | 0.51 Other | | 0.02734 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9444 ave 9444 max 9444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916368 ave 916368 max 916368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916368 Ave neighs/atom = 114.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.405057270764, Press = -3.4020225621648 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58283.349 -58283.349 -58627.44 -58627.44 332.79222 332.79222 37374.203 37374.203 3724.8878 3724.8878 39000 -58274.407 -58274.407 -58625.979 -58625.979 340.02773 340.02773 37406.078 37406.078 1355.7059 1355.7059 Loop time of 49.8646 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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 | 49.545 | 49.545 | 49.545 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038328 | 0.038328 | 0.038328 | 0.0 | 0.08 Output | 5.7379e-05 | 5.7379e-05 | 5.7379e-05 | 0.0 | 0.00 Modify | 0.25387 | 0.25387 | 0.25387 | 0.0 | 0.51 Other | | 0.0272 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9384 ave 9384 max 9384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918768 ave 918768 max 918768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918768 Ave neighs/atom = 114.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419061863691, Press = 1.78426765026155 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58274.407 -58274.407 -58625.979 -58625.979 340.02773 340.02773 37406.078 37406.078 1355.7059 1355.7059 40000 -58284.526 -58284.526 -58627.3 -58627.3 331.51762 331.51762 37428.255 37428.255 -1460.6211 -1460.6211 Loop time of 49.8925 on 1 procs for 1000 steps with 8000 atoms Performance: 1.732 ns/day, 13.859 hours/ns, 20.043 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 | 49.573 | 49.573 | 49.573 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038388 | 0.038388 | 0.038388 | 0.0 | 0.08 Output | 8.9308e-05 | 8.9308e-05 | 8.9308e-05 | 0.0 | 0.00 Modify | 0.25356 | 0.25356 | 0.25356 | 0.0 | 0.51 Other | | 0.02716 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917168 ave 917168 max 917168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917168 Ave neighs/atom = 114.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446260723242, Press = -0.636320241303989 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58284.526 -58284.526 -58627.3 -58627.3 331.51762 331.51762 37428.255 37428.255 -1460.6211 -1460.6211 41000 -58283.706 -58283.706 -58625.188 -58625.188 330.26883 330.26883 37412.459 37412.459 489.70665 489.70665 Loop time of 49.7973 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.833 hours/ns, 20.081 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 | 49.477 | 49.477 | 49.477 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038822 | 0.038822 | 0.038822 | 0.0 | 0.08 Output | 8.9469e-05 | 8.9469e-05 | 8.9469e-05 | 0.0 | 0.00 Modify | 0.25373 | 0.25373 | 0.25373 | 0.0 | 0.51 Other | | 0.02722 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917236 ave 917236 max 917236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917236 Ave neighs/atom = 114.6545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.470842203543, Press = -2.10465237331188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58283.706 -58283.706 -58625.188 -58625.188 330.26883 330.26883 37412.459 37412.459 489.70665 489.70665 42000 -58284.54 -58284.54 -58625.473 -58625.473 329.73791 329.73791 37407.557 37407.557 540.30446 540.30446 Loop time of 49.8985 on 1 procs for 1000 steps with 8000 atoms Performance: 1.732 ns/day, 13.861 hours/ns, 20.041 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 | 49.579 | 49.579 | 49.579 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 0.08 Output | 8.2827e-05 | 8.2827e-05 | 8.2827e-05 | 0.0 | 0.00 Modify | 0.25408 | 0.25408 | 0.25408 | 0.0 | 0.51 Other | | 0.0267 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917314 ave 917314 max 917314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917314 Ave neighs/atom = 114.66425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.460034330333, Press = -0.729340682289804 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58284.54 -58284.54 -58625.473 -58625.473 329.73791 329.73791 37407.557 37407.557 540.30446 540.30446 43000 -58283.044 -58283.044 -58626.79 -58626.79 332.45787 332.45787 37410.911 37410.911 261.28175 261.28175 Loop time of 49.8691 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.853 hours/ns, 20.053 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 | 49.549 | 49.549 | 49.549 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038561 | 0.038561 | 0.038561 | 0.0 | 0.08 Output | 9.0069e-05 | 9.0069e-05 | 9.0069e-05 | 0.0 | 0.00 Modify | 0.25458 | 0.25458 | 0.25458 | 0.0 | 0.51 Other | | 0.02715 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918058 ave 918058 max 918058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918058 Ave neighs/atom = 114.75725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455106245031, Press = -0.15957151239029 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58283.044 -58283.044 -58626.79 -58626.79 332.45787 332.45787 37410.911 37410.911 261.28175 261.28175 44000 -58283.57 -58283.57 -58625.07 -58625.07 330.28621 330.28621 37412.548 37412.548 406.63355 406.63355 Loop time of 49.8624 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.851 hours/ns, 20.055 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 | 49.544 | 49.544 | 49.544 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038773 | 0.038773 | 0.038773 | 0.0 | 0.08 Output | 8.3187e-05 | 8.3187e-05 | 8.3187e-05 | 0.0 | 0.00 Modify | 0.25306 | 0.25306 | 0.25306 | 0.0 | 0.51 Other | | 0.02692 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9418 ave 9418 max 9418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917444 ave 917444 max 917444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917444 Ave neighs/atom = 114.6805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.429695345772, Press = -1.21676418622776 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58283.57 -58283.57 -58625.07 -58625.07 330.28621 330.28621 37412.548 37412.548 406.63355 406.63355 45000 -58280.268 -58280.268 -58626.483 -58626.483 334.84651 334.84651 37409.188 37409.188 854.71732 854.71732 Loop time of 49.8651 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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 | 49.546 | 49.546 | 49.546 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038339 | 0.038339 | 0.038339 | 0.0 | 0.08 Output | 5.831e-05 | 5.831e-05 | 5.831e-05 | 0.0 | 0.00 Modify | 0.25357 | 0.25357 | 0.25357 | 0.0 | 0.51 Other | | 0.02706 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9381 ave 9381 max 9381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917486 ave 917486 max 917486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917486 Ave neighs/atom = 114.68575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.437899002649, Press = -0.806444546148235 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58280.268 -58280.268 -58626.483 -58626.483 334.84651 334.84651 37409.188 37409.188 854.71732 854.71732 46000 -58273.476 -58273.476 -58622.165 -58622.165 337.23938 337.23938 37436.386 37436.386 -1432.9471 -1432.9471 Loop time of 49.8496 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.847 hours/ns, 20.060 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 | 49.531 | 49.531 | 49.531 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038335 | 0.038335 | 0.038335 | 0.0 | 0.08 Output | 8.5923e-05 | 8.5923e-05 | 8.5923e-05 | 0.0 | 0.00 Modify | 0.25351 | 0.25351 | 0.25351 | 0.0 | 0.51 Other | | 0.02686 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9404 ave 9404 max 9404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917790 ave 917790 max 917790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917790 Ave neighs/atom = 114.72375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.436189623714, Press = 0.0373731705015174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58273.476 -58273.476 -58622.165 -58622.165 337.23938 337.23938 37436.386 37436.386 -1432.9471 -1432.9471 47000 -58284.065 -58284.065 -58627.095 -58627.095 331.76619 331.76619 37425.219 37425.219 -941.5836 -941.5836 Loop time of 49.8096 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.836 hours/ns, 20.076 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 | 49.49 | 49.49 | 49.49 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.08 Output | 8.7244e-05 | 8.7244e-05 | 8.7244e-05 | 0.0 | 0.00 Modify | 0.25354 | 0.25354 | 0.25354 | 0.0 | 0.51 Other | | 0.0271 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9371 ave 9371 max 9371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916592 ave 916592 max 916592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916592 Ave neighs/atom = 114.574 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.45503784423, Press = -3.23992293710964 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58284.065 -58284.065 -58627.095 -58627.095 331.76619 331.76619 37425.219 37425.219 -941.5836 -941.5836 48000 -58269.774 -58269.774 -58626.409 -58626.409 344.92419 344.92419 37383.576 37383.576 3308.5294 3308.5294 Loop time of 49.8354 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 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 | 49.516 | 49.516 | 49.516 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.08 Output | 8.9018e-05 | 8.9018e-05 | 8.9018e-05 | 0.0 | 0.00 Modify | 0.25426 | 0.25426 | 0.25426 | 0.0 | 0.51 Other | | 0.02725 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9367 ave 9367 max 9367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917186 ave 917186 max 917186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917186 Ave neighs/atom = 114.64825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.487369790368, Press = -1.53760852401755 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58269.774 -58269.774 -58626.409 -58626.409 344.92419 344.92419 37383.576 37383.576 3308.5294 3308.5294 49000 -58283.908 -58283.908 -58623.895 -58623.895 328.82216 328.82216 37414.459 37414.459 316.5274 316.5274 Loop time of 49.8549 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 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 | 49.536 | 49.536 | 49.536 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03858 | 0.03858 | 0.03858 | 0.0 | 0.08 Output | 8.7245e-05 | 8.7245e-05 | 8.7245e-05 | 0.0 | 0.00 Modify | 0.2534 | 0.2534 | 0.2534 | 0.0 | 0.51 Other | | 0.02703 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9457 ave 9457 max 9457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918552 ave 918552 max 918552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918552 Ave neighs/atom = 114.819 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489382645432, Press = 0.781037070103488 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58283.908 -58283.908 -58623.895 -58623.895 328.82216 328.82216 37414.459 37414.459 316.5274 316.5274 50000 -58285.219 -58285.219 -58628.246 -58628.246 331.76362 331.76362 37421.898 37421.898 -1151.9683 -1151.9683 Loop time of 49.8544 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.848 hours/ns, 20.058 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 | 49.536 | 49.536 | 49.536 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038318 | 0.038318 | 0.038318 | 0.0 | 0.08 Output | 5.6717e-05 | 5.6717e-05 | 5.6717e-05 | 0.0 | 0.00 Modify | 0.25349 | 0.25349 | 0.25349 | 0.0 | 0.51 Other | | 0.0269 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9401 ave 9401 max 9401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917154 ave 917154 max 917154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917154 Ave neighs/atom = 114.64425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.486102034835, Press = -1.03652687693943 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58285.219 -58285.219 -58628.246 -58628.246 331.76362 331.76362 37421.898 37421.898 -1151.9683 -1151.9683 51000 -58283.433 -58283.433 -58626.399 -58626.399 331.70359 331.70359 37405.528 37405.528 340.64912 340.64912 Loop time of 49.8792 on 1 procs for 1000 steps with 8000 atoms Performance: 1.732 ns/day, 13.855 hours/ns, 20.048 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 | 49.56 | 49.56 | 49.56 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038237 | 0.038237 | 0.038237 | 0.0 | 0.08 Output | 8.7365e-05 | 8.7365e-05 | 8.7365e-05 | 0.0 | 0.00 Modify | 0.25351 | 0.25351 | 0.25351 | 0.0 | 0.51 Other | | 0.02735 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9386 ave 9386 max 9386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917360 ave 917360 max 917360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917360 Ave neighs/atom = 114.67 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446789427853, Press = -1.38225312126376 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58283.433 -58283.433 -58626.399 -58626.399 331.70359 331.70359 37405.528 37405.528 340.64912 340.64912 52000 -58283.158 -58283.158 -58628.117 -58628.117 333.63215 333.63215 37398.881 37398.881 1127.437 1127.437 Loop time of 49.9071 on 1 procs for 1000 steps with 8000 atoms Performance: 1.731 ns/day, 13.863 hours/ns, 20.037 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 | 49.589 | 49.589 | 49.589 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038374 | 0.038374 | 0.038374 | 0.0 | 0.08 Output | 8.6594e-05 | 8.6594e-05 | 8.6594e-05 | 0.0 | 0.00 Modify | 0.25306 | 0.25306 | 0.25306 | 0.0 | 0.51 Other | | 0.02694 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9433 ave 9433 max 9433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918284 ave 918284 max 918284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918284 Ave neighs/atom = 114.7855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.448665772123, Press = -0.149443736353034 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58283.158 -58283.158 -58628.117 -58628.117 333.63215 333.63215 37398.881 37398.881 1127.437 1127.437 53000 -58272.861 -58272.861 -58621.299 -58621.299 336.99621 336.99621 37446.972 37446.972 -2614.3308 -2614.3308 Loop time of 49.8943 on 1 procs for 1000 steps with 8000 atoms Performance: 1.732 ns/day, 13.860 hours/ns, 20.042 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 | 49.575 | 49.575 | 49.575 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038661 | 0.038661 | 0.038661 | 0.0 | 0.08 Output | 8.8968e-05 | 8.8968e-05 | 8.8968e-05 | 0.0 | 0.00 Modify | 0.2537 | 0.2537 | 0.2537 | 0.0 | 0.51 Other | | 0.02698 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918082 ave 918082 max 918082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918082 Ave neighs/atom = 114.76025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.463581393864, Press = -0.0260763258878231 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58272.861 -58272.861 -58621.299 -58621.299 336.99621 336.99621 37446.972 37446.972 -2614.3308 -2614.3308 54000 -58284.414 -58284.414 -58626.658 -58626.658 331.00591 331.00591 37426.579 37426.579 -1723.824 -1723.824 Loop time of 49.7917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.831 hours/ns, 20.084 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 | 49.474 | 49.474 | 49.474 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037934 | 0.037934 | 0.037934 | 0.0 | 0.08 Output | 8.5291e-05 | 8.5291e-05 | 8.5291e-05 | 0.0 | 0.00 Modify | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.51 Other | | 0.02692 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916622 ave 916622 max 916622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916622 Ave neighs/atom = 114.57775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.472400394955, Press = -2.98662983911098 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58284.414 -58284.414 -58626.658 -58626.658 331.00591 331.00591 37426.579 37426.579 -1723.824 -1723.824 55000 -58274.092 -58274.092 -58620.522 -58620.522 335.0551 335.0551 37390.316 37390.316 3207.9081 3207.9081 Loop time of 49.8649 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.851 hours/ns, 20.054 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 | 49.546 | 49.546 | 49.546 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038579 | 0.038579 | 0.038579 | 0.0 | 0.08 Output | 8.501e-05 | 8.501e-05 | 8.501e-05 | 0.0 | 0.00 Modify | 0.25305 | 0.25305 | 0.25305 | 0.0 | 0.51 Other | | 0.02671 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9421 ave 9421 max 9421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917340 ave 917340 max 917340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917340 Ave neighs/atom = 114.6675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.493002842687, Press = -1.10870339754971 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58274.092 -58274.092 -58620.522 -58620.522 335.0551 335.0551 37390.316 37390.316 3207.9081 3207.9081 56000 -58282.721 -58282.721 -58624.336 -58624.336 330.39783 330.39783 37407.716 37407.716 862.21655 862.21655 Loop time of 49.8548 on 1 procs for 1000 steps with 8000 atoms Performance: 1.733 ns/day, 13.849 hours/ns, 20.058 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 | 49.536 | 49.536 | 49.536 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038474 | 0.038474 | 0.038474 | 0.0 | 0.08 Output | 5.5755e-05 | 5.5755e-05 | 5.5755e-05 | 0.0 | 0.00 Modify | 0.25284 | 0.25284 | 0.25284 | 0.0 | 0.51 Other | | 0.02701 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9434 ave 9434 max 9434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917762 ave 917762 max 917762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917762 Ave neighs/atom = 114.72025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.494636453465, Press = 0.72045036763899 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58282.721 -58282.721 -58624.336 -58624.336 330.39783 330.39783 37407.716 37407.716 862.21655 862.21655 57000 -58279.562 -58279.562 -58626.643 -58626.643 335.6832 335.6832 37434.189 37434.189 -1807.6799 -1807.6799 Loop time of 49.8163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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 | 49.498 | 49.498 | 49.498 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03922 | 0.03922 | 0.03922 | 0.0 | 0.08 Output | 8.9279e-05 | 8.9279e-05 | 8.9279e-05 | 0.0 | 0.00 Modify | 0.25236 | 0.25236 | 0.25236 | 0.0 | 0.51 Other | | 0.02694 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9374 ave 9374 max 9374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917736 ave 917736 max 917736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917736 Ave neighs/atom = 114.717 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503170954211, Press = -0.662881813866357 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58279.562 -58279.562 -58626.643 -58626.643 335.6832 335.6832 37434.189 37434.189 -1807.6799 -1807.6799 58000 -58278.383 -58278.383 -58623.965 -58623.965 334.23439 334.23439 37421.462 37421.462 -692.00856 -692.00856 Loop time of 49.8079 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.836 hours/ns, 20.077 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 | 49.49 | 49.49 | 49.49 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.08 Output | 8.5582e-05 | 8.5582e-05 | 8.5582e-05 | 0.0 | 0.00 Modify | 0.25271 | 0.25271 | 0.25271 | 0.0 | 0.51 Other | | 0.02685 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916972 ave 916972 max 916972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916972 Ave neighs/atom = 114.6215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488491900851, Press = -1.06021766689197 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58278.383 -58278.383 -58623.965 -58623.965 334.23439 334.23439 37421.462 37421.462 -692.00856 -692.00856 59000 -58282.952 -58282.952 -58630.017 -58630.017 335.66843 335.66843 37407.459 37407.459 10.395435 10.395435 Loop time of 49.8407 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.845 hours/ns, 20.064 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 | 49.523 | 49.523 | 49.523 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038304 | 0.038304 | 0.038304 | 0.0 | 0.08 Output | 8.6713e-05 | 8.6713e-05 | 8.6713e-05 | 0.0 | 0.00 Modify | 0.25276 | 0.25276 | 0.25276 | 0.0 | 0.51 Other | | 0.02692 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9391 ave 9391 max 9391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917738 ave 917738 max 917738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917738 Ave neighs/atom = 114.71725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488628860558, Press = -0.90945504341212 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.751 | 9.751 | 9.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58282.952 -58282.952 -58630.017 -58630.017 335.66843 335.66843 37407.459 37407.459 10.395435 10.395435 60000 -58279.72 -58279.72 -58626.086 -58626.086 334.99166 334.99166 37415.01 37415.01 -214.52617 -214.52617 Loop time of 49.8366 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.843 hours/ns, 20.066 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 | 49.518 | 49.518 | 49.518 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038732 | 0.038732 | 0.038732 | 0.0 | 0.08 Output | 8.5241e-05 | 8.5241e-05 | 8.5241e-05 | 0.0 | 0.00 Modify | 0.2533 | 0.2533 | 0.2533 | 0.0 | 0.51 Other | | 0.02692 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9470 ave 9470 max 9470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918236 ave 918236 max 918236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918236 Ave neighs/atom = 114.7795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480095166425, Press = -0.618909844704452 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58279.72 -58279.72 -58626.086 -58626.086 334.99166 334.99166 37415.01 37415.01 -214.52617 -214.52617 61000 -58278.163 -58278.163 -58621.156 -58621.156 331.73004 331.73004 37414.426 37414.426 633.55354 633.55354 Loop time of 49.8282 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 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 | 49.51 | 49.51 | 49.51 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.08 Output | 8.7094e-05 | 8.7094e-05 | 8.7094e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 0.51 Other | | 0.02703 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917786 ave 917786 max 917786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917786 Ave neighs/atom = 114.72325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481199355847, Press = -0.914814692449287 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58278.163 -58278.163 -58621.156 -58621.156 331.73004 331.73004 37414.426 37414.426 633.55354 633.55354 62000 -58282.51 -58282.51 -58627.682 -58627.682 333.83766 333.83766 37411.833 37411.833 -316.56185 -316.56185 Loop time of 49.8005 on 1 procs for 1000 steps with 8000 atoms Performance: 1.735 ns/day, 13.833 hours/ns, 20.080 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 | 49.483 | 49.483 | 49.483 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0383 | 0.0383 | 0.0383 | 0.0 | 0.08 Output | 5.8641e-05 | 5.8641e-05 | 5.8641e-05 | 0.0 | 0.00 Modify | 0.25244 | 0.25244 | 0.25244 | 0.0 | 0.51 Other | | 0.02686 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9354 ave 9354 max 9354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917604 ave 917604 max 917604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917604 Ave neighs/atom = 114.7005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.450859679833, Press = -0.592166077287978 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58282.51 -58282.51 -58627.682 -58627.682 333.83766 333.83766 37411.833 37411.833 -316.56185 -316.56185 63000 -58282.734 -58282.734 -58626.127 -58626.127 332.11719 332.11719 37414.798 37414.798 -292.40715 -292.40715 Loop time of 49.8271 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.841 hours/ns, 20.069 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 | 49.509 | 49.509 | 49.509 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03843 | 0.03843 | 0.03843 | 0.0 | 0.08 Output | 8.0481e-05 | 8.0481e-05 | 8.0481e-05 | 0.0 | 0.00 Modify | 0.25301 | 0.25301 | 0.25301 | 0.0 | 0.51 Other | | 0.027 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9413 ave 9413 max 9413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917686 ave 917686 max 917686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917686 Ave neighs/atom = 114.71075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.439499950316, Press = -1.2428308423919 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58282.734 -58282.734 -58626.127 -58626.127 332.11719 332.11719 37414.798 37414.798 -292.40715 -292.40715 64000 -58278.419 -58278.419 -58624.985 -58624.985 335.18505 335.18505 37401.525 37401.525 1417.3531 1417.3531 Loop time of 49.8155 on 1 procs for 1000 steps with 8000 atoms Performance: 1.734 ns/day, 13.838 hours/ns, 20.074 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 | 49.498 | 49.498 | 49.498 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038787 | 0.038787 | 0.038787 | 0.0 | 0.08 Output | 7.934e-05 | 7.934e-05 | 7.934e-05 | 0.0 | 0.00 Modify | 0.25254 | 0.25254 | 0.25254 | 0.0 | 0.51 Other | | 0.02568 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9375 ave 9375 max 9375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917274 ave 917274 max 917274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917274 Ave neighs/atom = 114.65925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.432147837208, Press = -0.843906470264863 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58278.419 -58278.419 -58624.985 -58624.985 335.18505 335.18505 37401.525 37401.525 1417.3531 1417.3531 65000 -58283.86 -58283.86 -58629.423 -58629.423 334.21603 334.21603 37407.684 37407.684 462.02753 462.02753 Loop time of 49.7334 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 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 | 49.417 | 49.417 | 49.417 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038484 | 0.038484 | 0.038484 | 0.0 | 0.08 Output | 7.8258e-05 | 7.8258e-05 | 7.8258e-05 | 0.0 | 0.00 Modify | 0.25273 | 0.25273 | 0.25273 | 0.0 | 0.51 Other | | 0.02542 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9430 ave 9430 max 9430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918164 ave 918164 max 918164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918164 Ave neighs/atom = 114.7705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426783952422, Press = -0.0621341787739457 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58283.86 -58283.86 -58629.423 -58629.423 334.21603 334.21603 37407.684 37407.684 462.02753 462.02753 66000 -58285.427 -58285.427 -58630.907 -58630.907 334.13541 334.13541 37432.274 37432.274 -2317.9926 -2317.9926 Loop time of 49.7489 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.819 hours/ns, 20.101 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 | 49.433 | 49.433 | 49.433 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038137 | 0.038137 | 0.038137 | 0.0 | 0.08 Output | 7.8929e-05 | 7.8929e-05 | 7.8929e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 0.51 Other | | 0.02566 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9411 ave 9411 max 9411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917550 ave 917550 max 917550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917550 Ave neighs/atom = 114.69375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.426203118497, Press = -0.975793907178346 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58285.427 -58285.427 -58630.907 -58630.907 334.13541 334.13541 37432.274 37432.274 -2317.9926 -2317.9926 67000 -58286.753 -58286.753 -58631.01 -58631.01 332.95271 332.95271 37395.944 37395.944 865.03019 865.03019 Loop time of 49.691 on 1 procs for 1000 steps with 8000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 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 | 49.375 | 49.375 | 49.375 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037976 | 0.037976 | 0.037976 | 0.0 | 0.08 Output | 8.2015e-05 | 8.2015e-05 | 8.2015e-05 | 0.0 | 0.00 Modify | 0.25227 | 0.25227 | 0.25227 | 0.0 | 0.51 Other | | 0.02548 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9383 ave 9383 max 9383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916956 ave 916956 max 916956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916956 Ave neighs/atom = 114.6195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415838718253, Press = -1.81298989272786 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58286.753 -58286.753 -58631.01 -58631.01 332.95271 332.95271 37395.944 37395.944 865.03019 865.03019 68000 -58281.801 -58281.801 -58627.844 -58627.844 334.68017 334.68017 37395.547 37395.547 1559.4061 1559.4061 Loop time of 49.7106 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.808 hours/ns, 20.116 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 | 49.394 | 49.394 | 49.394 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03823 | 0.03823 | 0.03823 | 0.0 | 0.08 Output | 5.7749e-05 | 5.7749e-05 | 5.7749e-05 | 0.0 | 0.00 Modify | 0.25241 | 0.25241 | 0.25241 | 0.0 | 0.51 Other | | 0.02549 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9397 ave 9397 max 9397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918512 ave 918512 max 918512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918512 Ave neighs/atom = 114.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.419393767654, Press = 0.0869270793611381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58281.801 -58281.801 -58627.844 -58627.844 334.68017 334.68017 37395.547 37395.547 1559.4061 1559.4061 69000 -58280.872 -58280.872 -58621.866 -58621.866 329.79673 329.79673 37447.631 37447.631 -2839.4031 -2839.4031 Loop time of 49.6392 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.789 hours/ns, 20.145 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 | 49.323 | 49.323 | 49.323 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.08 Output | 8.8837e-05 | 8.8837e-05 | 8.8837e-05 | 0.0 | 0.00 Modify | 0.25279 | 0.25279 | 0.25279 | 0.0 | 0.51 Other | | 0.02521 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9361 ave 9361 max 9361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918096 ave 918096 max 918096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918096 Ave neighs/atom = 114.762 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.414116844543, Press = -0.166477763616251 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58280.872 -58280.872 -58621.866 -58621.866 329.79673 329.79673 37447.631 37447.631 -2839.4031 -2839.4031 70000 -58284.456 -58284.456 -58627.824 -58627.824 332.09208 332.09208 37423.611 37423.611 -1075.0053 -1075.0053 Loop time of 49.7258 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.813 hours/ns, 20.110 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 | 49.409 | 49.409 | 49.409 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038331 | 0.038331 | 0.038331 | 0.0 | 0.08 Output | 8.3608e-05 | 8.3608e-05 | 8.3608e-05 | 0.0 | 0.00 Modify | 0.25284 | 0.25284 | 0.25284 | 0.0 | 0.51 Other | | 0.0255 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916070 ave 916070 max 916070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916070 Ave neighs/atom = 114.50875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416508199336, Press = -2.16778185936002 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58284.456 -58284.456 -58627.824 -58627.824 332.09208 332.09208 37423.611 37423.611 -1075.0053 -1075.0053 71000 -58280.729 -58280.729 -58629.287 -58629.287 337.1122 337.1122 37396.7 37396.7 1821.6111 1821.6111 Loop time of 49.734 on 1 procs for 1000 steps with 8000 atoms Performance: 1.737 ns/day, 13.815 hours/ns, 20.107 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 | 49.416 | 49.416 | 49.416 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0386 | 0.0386 | 0.0386 | 0.0 | 0.08 Output | 7.925e-05 | 7.925e-05 | 7.925e-05 | 0.0 | 0.00 Modify | 0.25344 | 0.25344 | 0.25344 | 0.0 | 0.51 Other | | 0.02555 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9431 ave 9431 max 9431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917464 ave 917464 max 917464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917464 Ave neighs/atom = 114.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407754799818, Press = -0.918866156969341 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58280.729 -58280.729 -58629.287 -58629.287 337.1122 337.1122 37396.7 37396.7 1821.6111 1821.6111 72000 -58282.561 -58282.561 -58626.485 -58626.485 332.63028 332.63028 37420.23 37420.23 -347.35462 -347.35462 Loop time of 49.7789 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.827 hours/ns, 20.089 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 | 49.461 | 49.461 | 49.461 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038646 | 0.038646 | 0.038646 | 0.0 | 0.08 Output | 7.1014e-05 | 7.1014e-05 | 7.1014e-05 | 0.0 | 0.00 Modify | 0.25354 | 0.25354 | 0.25354 | 0.0 | 0.51 Other | | 0.02527 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9410 ave 9410 max 9410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918612 ave 918612 max 918612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918612 Ave neighs/atom = 114.8265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.403956768607, Press = -0.312749740843391 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58282.561 -58282.561 -58626.485 -58626.485 332.63028 332.63028 37420.23 37420.23 -347.35462 -347.35462 73000 -58282.379 -58282.379 -58624.72 -58624.72 331.09911 331.09911 37423.202 37423.202 -510.60839 -510.60839 Loop time of 49.7204 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.811 hours/ns, 20.112 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 | 49.403 | 49.403 | 49.403 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.08 Output | 7.8649e-05 | 7.8649e-05 | 7.8649e-05 | 0.0 | 0.00 Modify | 0.25362 | 0.25362 | 0.25362 | 0.0 | 0.51 Other | | 0.02514 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9342 ave 9342 max 9342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917464 ave 917464 max 917464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917464 Ave neighs/atom = 114.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.379586322318, Press = -0.839838219926627 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58282.379 -58282.379 -58624.72 -58624.72 331.09911 331.09911 37423.202 37423.202 -510.60839 -510.60839 74000 -58292.851 -58292.851 -58630.934 -58630.934 326.98099 326.98099 37402.003 37402.003 590.89042 590.89042 Loop time of 49.5869 on 1 procs for 1000 steps with 8000 atoms Performance: 1.742 ns/day, 13.774 hours/ns, 20.167 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 | 49.271 | 49.271 | 49.271 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.08 Output | 5.8681e-05 | 5.8681e-05 | 5.8681e-05 | 0.0 | 0.00 Modify | 0.25316 | 0.25316 | 0.25316 | 0.0 | 0.51 Other | | 0.02505 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9364 ave 9364 max 9364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916528 ave 916528 max 916528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916528 Ave neighs/atom = 114.566 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.360368153801, Press = -0.999621156941556 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58292.851 -58292.851 -58630.934 -58630.934 326.98099 326.98099 37402.003 37402.003 590.89042 590.89042 75000 -58284.233 -58284.233 -58633.401 -58633.401 337.7023 337.7023 37418.42 37418.42 -679.76374 -679.76374 Loop time of 49.7142 on 1 procs for 1000 steps with 8000 atoms Performance: 1.738 ns/day, 13.809 hours/ns, 20.115 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 | 49.397 | 49.397 | 49.397 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038432 | 0.038432 | 0.038432 | 0.0 | 0.08 Output | 8.6664e-05 | 8.6664e-05 | 8.6664e-05 | 0.0 | 0.00 Modify | 0.25301 | 0.25301 | 0.25301 | 0.0 | 0.51 Other | | 0.02516 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9372 ave 9372 max 9372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917944 ave 917944 max 917944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917944 Ave neighs/atom = 114.743 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34953389562, Press = -0.735471990214054 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58284.233 -58284.233 -58633.401 -58633.401 337.7023 337.7023 37418.42 37418.42 -679.76374 -679.76374 76000 -58277.798 -58277.798 -58625.406 -58625.406 336.19365 336.19365 37432.269 37432.269 -1288.2943 -1288.2943 Loop time of 49.5893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.742 ns/day, 13.775 hours/ns, 20.166 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 | 49.272 | 49.272 | 49.272 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038809 | 0.038809 | 0.038809 | 0.0 | 0.08 Output | 7.8078e-05 | 7.8078e-05 | 7.8078e-05 | 0.0 | 0.00 Modify | 0.25315 | 0.25315 | 0.25315 | 0.0 | 0.51 Other | | 0.02523 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9436 ave 9436 max 9436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916856 ave 916856 max 916856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916856 Ave neighs/atom = 114.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.343584143242, Press = -0.777459865548662 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58277.798 -58277.798 -58625.406 -58625.406 336.19365 336.19365 37432.269 37432.269 -1288.2943 -1288.2943 77000 -58289.152 -58289.152 -58628.212 -58628.212 327.92602 327.92602 37406.154 37406.154 809.20657 809.20657 Loop time of 49.6369 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.788 hours/ns, 20.146 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 | 49.319 | 49.319 | 49.319 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038557 | 0.038557 | 0.038557 | 0.0 | 0.08 Output | 7.953e-05 | 7.953e-05 | 7.953e-05 | 0.0 | 0.00 Modify | 0.25383 | 0.25383 | 0.25383 | 0.0 | 0.51 Other | | 0.02501 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9402 ave 9402 max 9402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916684 ave 916684 max 916684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916684 Ave neighs/atom = 114.5855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34875853624, Press = -1.76326292627334 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58289.152 -58289.152 -58628.212 -58628.212 327.92602 327.92602 37406.154 37406.154 809.20657 809.20657 78000 -58279.884 -58279.884 -58625.587 -58625.587 334.35146 334.35146 37380.688 37380.688 3282.6155 3282.6155 Loop time of 49.6287 on 1 procs for 1000 steps with 8000 atoms Performance: 1.741 ns/day, 13.786 hours/ns, 20.150 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 | 49.312 | 49.312 | 49.312 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038507 | 0.038507 | 0.038507 | 0.0 | 0.08 Output | 7.8138e-05 | 7.8138e-05 | 7.8138e-05 | 0.0 | 0.00 Modify | 0.25318 | 0.25318 | 0.25318 | 0.0 | 0.51 Other | | 0.02493 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9451 ave 9451 max 9451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917616 ave 917616 max 917616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917616 Ave neighs/atom = 114.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.350255719499, Press = -0.446511647536502 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58279.884 -58279.884 -58625.587 -58625.587 334.35146 334.35146 37380.688 37380.688 3282.6155 3282.6155 79000 -58281.33 -58281.33 -58625.145 -58625.145 332.52477 332.52477 37434.241 37434.241 -1449.1283 -1449.1283 Loop time of 49.6575 on 1 procs for 1000 steps with 8000 atoms Performance: 1.740 ns/day, 13.794 hours/ns, 20.138 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 | 49.341 | 49.341 | 49.341 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 0.08 Output | 5.9873e-05 | 5.9873e-05 | 5.9873e-05 | 0.0 | 0.00 Modify | 0.25218 | 0.25218 | 0.25218 | 0.0 | 0.51 Other | | 0.02552 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9399 ave 9399 max 9399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 918306 ave 918306 max 918306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 918306 Ave neighs/atom = 114.78825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.333096931039, Press = 0.886785232652721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58281.33 -58281.33 -58625.145 -58625.145 332.52477 332.52477 37434.241 37434.241 -1449.1283 -1449.1283 80000 -58288.418 -58288.418 -58627.304 -58627.304 327.75847 327.75847 37426.226 37426.226 -1135.3417 -1135.3417 Loop time of 49.6099 on 1 procs for 1000 steps with 8000 atoms Performance: 1.742 ns/day, 13.781 hours/ns, 20.157 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 | 49.293 | 49.293 | 49.293 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038753 | 0.038753 | 0.038753 | 0.0 | 0.08 Output | 8.987e-05 | 8.987e-05 | 8.987e-05 | 0.0 | 0.00 Modify | 0.25279 | 0.25279 | 0.25279 | 0.0 | 0.51 Other | | 0.02568 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9441 ave 9441 max 9441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916662 ave 916662 max 916662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916662 Ave neighs/atom = 114.58275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.318288890424, Press = -1.37999875659266 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58288.418 -58288.418 -58627.304 -58627.304 327.75847 327.75847 37426.226 37426.226 -1135.3417 -1135.3417 81000 -58277.964 -58277.964 -58622.79 -58622.79 333.50309 333.50309 37411.65 37411.65 1035.9181 1035.9181 Loop time of 49.5683 on 1 procs for 1000 steps with 8000 atoms Performance: 1.743 ns/day, 13.769 hours/ns, 20.174 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 | 49.251 | 49.251 | 49.251 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03855 | 0.03855 | 0.03855 | 0.0 | 0.08 Output | 5.8661e-05 | 5.8661e-05 | 5.8661e-05 | 0.0 | 0.00 Modify | 0.25243 | 0.25243 | 0.25243 | 0.0 | 0.51 Other | | 0.02605 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9396 ave 9396 max 9396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 916768 ave 916768 max 916768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916768 Ave neighs/atom = 114.596 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.322632412909, Press = -1.15663764033419 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.75 | 9.75 | 9.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -58277.964 -58277.964 -58622.79 -58622.79 333.50309 333.50309 37411.65 37411.65 1035.9181 1035.9181 82000 -58279.616 -58279.616 -58629.346 -58629.346 338.24625 338.24625 37404.956 37404.956 858.92501 858.92501 Loop time of 49.5995 on 1 procs for 1000 steps with 8000 atoms Performance: 1.742 ns/day, 13.778 hours/ns, 20.161 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 | 49.282 | 49.282 | 49.282 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038114 | 0.038114 | 0.038114 | 0.0 | 0.08 Output | 7.8848e-05 | 7.8848e-05 | 7.8848e-05 | 0.0 | 0.00 Modify | 0.25275 | 0.25275 | 0.25275 | 0.0 | 0.51 Other | | 0.02618 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9370 ave 9370 max 9370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917260 ave 917260 max 917260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917260 Ave neighs/atom = 114.6575 Neighbor list builds = 0 Dangerous builds = 0 37412.852920066 LAMMPS calculation completed