LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (28.636573 28.636573 28.636573) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23483.5175609808 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_058735400462_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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5883 -8514.5883 -8580 -8580 253.15 253.15 23483.518 23483.518 2975.1534 2975.1534 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 Loop time of 95.2808 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.467 hours/ns, 10.495 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.804 | 94.804 | 94.804 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074622 | 0.074622 | 0.074622 | 0.0 | 0.08 Output | 0.00024819 | 0.00024819 | 0.00024819 | 0.0 | 0.00 Modify | 0.34478 | 0.34478 | 0.34478 | 0.0 | 0.36 Other | | 0.05665 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8446.7106 -8446.7106 -8510.1203 -8510.1203 245.40215 245.40215 23735.372 23735.372 -2930.8563 -2930.8563 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 Loop time of 95.906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.641 hours/ns, 10.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.442 | 95.442 | 95.442 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072675 | 0.072675 | 0.072675 | 0.0 | 0.08 Output | 0.00021466 | 0.00021466 | 0.00021466 | 0.0 | 0.00 Modify | 0.33445 | 0.33445 | 0.33445 | 0.0 | 0.35 Other | | 0.05659 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116622 ave 116622 max 116622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116622 Ave neighs/atom = 58.311 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.7896 -8446.7896 -8510.1056 -8510.1056 245.03927 245.03927 23657.554 23657.554 2572.0356 2572.0356 3000 -8447.9809 -8447.9809 -8514.3515 -8514.3515 256.86124 256.86124 23693.406 23693.406 -462.09793 -462.09793 Loop time of 96.0131 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.670 hours/ns, 10.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.548 | 95.548 | 95.548 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072719 | 0.072719 | 0.072719 | 0.0 | 0.08 Output | 0.0002066 | 0.0002066 | 0.0002066 | 0.0 | 0.00 Modify | 0.33536 | 0.33536 | 0.33536 | 0.0 | 0.35 Other | | 0.0567 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116734 ave 116734 max 116734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116734 Ave neighs/atom = 58.367 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8447.9809 -8447.9809 -8514.3515 -8514.3515 256.86124 256.86124 23693.406 23693.406 -462.09793 -462.09793 4000 -8445.5314 -8445.5314 -8510.0674 -8510.0674 249.76111 249.76111 23693.474 23693.474 61.544054 61.544054 Loop time of 95.9162 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.643 hours/ns, 10.426 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.453 | 95.453 | 95.453 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072885 | 0.072885 | 0.072885 | 0.0 | 0.08 Output | 0.00020829 | 0.00020829 | 0.00020829 | 0.0 | 0.00 Modify | 0.3341 | 0.3341 | 0.3341 | 0.0 | 0.35 Other | | 0.05613 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116572 ave 116572 max 116572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116572 Ave neighs/atom = 58.286 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.5314 -8445.5314 -8510.0674 -8510.0674 249.76111 249.76111 23693.474 23693.474 61.544054 61.544054 5000 -8448.3539 -8448.3539 -8516.0299 -8516.0299 261.91298 261.91298 23686.712 23686.712 -141.93297 -141.93297 Loop time of 96.0506 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.681 hours/ns, 10.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.584 | 95.584 | 95.584 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073268 | 0.073268 | 0.073268 | 0.0 | 0.08 Output | 0.00020747 | 0.00020747 | 0.00020747 | 0.0 | 0.00 Modify | 0.33658 | 0.33658 | 0.33658 | 0.0 | 0.35 Other | | 0.05653 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116590 ave 116590 max 116590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116590 Ave neighs/atom = 58.295 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.065374030099, Press = -205.797915394021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8448.3539 -8448.3539 -8516.0299 -8516.0299 261.91298 261.91298 23686.712 23686.712 -141.93297 -141.93297 6000 -8446.6151 -8446.6151 -8509.6608 -8509.6608 243.9932 243.9932 23691.575 23691.575 336.33799 336.33799 Loop time of 95.9623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.656 hours/ns, 10.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.478 | 95.478 | 95.478 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073587 | 0.073587 | 0.073587 | 0.0 | 0.08 Output | 0.00016805 | 0.00016805 | 0.00016805 | 0.0 | 0.00 Modify | 0.35447 | 0.35447 | 0.35447 | 0.0 | 0.37 Other | | 0.0561 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116536 ave 116536 max 116536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116536 Ave neighs/atom = 58.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.965465448845, Press = 26.9822301122782 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.6151 -8446.6151 -8509.6608 -8509.6608 243.9932 243.9932 23691.575 23691.575 336.33799 336.33799 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 Loop time of 96.0335 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.676 hours/ns, 10.413 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.55 | 95.55 | 95.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072402 | 0.072402 | 0.072402 | 0.0 | 0.08 Output | 0.00017009 | 0.00017009 | 0.00017009 | 0.0 | 0.00 Modify | 0.35425 | 0.35425 | 0.35425 | 0.0 | 0.37 Other | | 0.05648 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116676 ave 116676 max 116676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116676 Ave neighs/atom = 58.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.551238019239, Press = -34.5738408983668 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8449.9844 -8449.9844 -8515.7644 -8515.7644 254.57539 254.57539 23652.143 23652.143 2289.8379 2289.8379 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 Loop time of 96.0174 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.671 hours/ns, 10.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.532 | 95.532 | 95.532 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073615 | 0.073615 | 0.073615 | 0.0 | 0.08 Output | 0.00016449 | 0.00016449 | 0.00016449 | 0.0 | 0.00 Modify | 0.35559 | 0.35559 | 0.35559 | 0.0 | 0.37 Other | | 0.05583 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116542 ave 116542 max 116542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116542 Ave neighs/atom = 58.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.601728994119, Press = 0.596042914891607 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.6212 -8446.6212 -8510.8827 -8510.8827 248.69857 248.69857 23739.796 23739.796 -3215.0429 -3215.0429 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 Loop time of 95.8931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.637 hours/ns, 10.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.407 | 95.407 | 95.407 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074207 | 0.074207 | 0.074207 | 0.0 | 0.08 Output | 0.00016777 | 0.00016777 | 0.00016777 | 0.0 | 0.00 Modify | 0.35551 | 0.35551 | 0.35551 | 0.0 | 0.37 Other | | 0.05586 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116512 ave 116512 max 116512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116512 Ave neighs/atom = 58.256 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.4798689657, Press = 4.9266697203721 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8447.4355 -8447.4355 -8511.4557 -8511.4557 247.7646 247.7646 23655.784 23655.784 2588.1833 2588.1833 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 Loop time of 96.0531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.681 hours/ns, 10.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.567 | 95.567 | 95.567 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073694 | 0.073694 | 0.073694 | 0.0 | 0.08 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.35612 | 0.35612 | 0.35612 | 0.0 | 0.37 Other | | 0.05601 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116620 ave 116620 max 116620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116620 Ave neighs/atom = 58.31 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.821112315713, Press = -9.3285723959869 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8448.4826 -8448.4826 -8513.1318 -8513.1318 250.19927 250.19927 23705.664 23705.664 -1222.5738 -1222.5738 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 Loop time of 95.9656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.657 hours/ns, 10.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.479 | 95.479 | 95.479 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073959 | 0.073959 | 0.073959 | 0.0 | 0.08 Output | 0.00021214 | 0.00021214 | 0.00021214 | 0.0 | 0.00 Modify | 0.35692 | 0.35692 | 0.35692 | 0.0 | 0.37 Other | | 0.05545 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116530 ave 116530 max 116530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116530 Ave neighs/atom = 58.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.40572978542, Press = 7.51235473945314 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8445.3603 -8445.3603 -8512.5938 -8512.5938 260.20057 260.20057 23689.792 23689.792 98.945002 98.945002 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 Loop time of 96.0765 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.688 hours/ns, 10.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.592 | 95.592 | 95.592 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073915 | 0.073915 | 0.073915 | 0.0 | 0.08 Output | 0.00016842 | 0.00016842 | 0.00016842 | 0.0 | 0.00 Modify | 0.35495 | 0.35495 | 0.35495 | 0.0 | 0.37 Other | | 0.05576 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2950 ave 2950 max 2950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116578 ave 116578 max 116578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116578 Ave neighs/atom = 58.289 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.518664707911, Press = -7.93815134005709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8449.0834 -8449.0834 -8514.3185 -8514.3185 252.46642 252.46642 23671.92 23671.92 993.67356 993.67356 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 250.88643 23705.798 23705.798 -798.19823 -798.19823 Loop time of 96.1848 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.718 hours/ns, 10.397 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.701 | 95.701 | 95.701 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07358 | 0.07358 | 0.07358 | 0.0 | 0.08 Output | 0.00020496 | 0.00020496 | 0.00020496 | 0.0 | 0.00 Modify | 0.35499 | 0.35499 | 0.35499 | 0.0 | 0.37 Other | | 0.05507 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116568 ave 116568 max 116568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116568 Ave neighs/atom = 58.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.4552178306, Press = 0.897256896733037 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.6636 -8445.6636 -8510.4904 -8510.4904 250.88643 295 272.24095 23717.547 23717.547 -856.88833 -856.88833 14000 -8435.1315 -8435.1315 -8505.1276 -8505.1276 270.89187 270.89187 23699.971 23699.971 1010.5086 1010.5086 Loop time of 96.3723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.770 hours/ns, 10.376 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.887 | 95.887 | 95.887 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073382 | 0.073382 | 0.073382 | 0.0 | 0.08 Output | 0.00016817 | 0.00016817 | 0.00016817 | 0.0 | 0.00 Modify | 0.35579 | 0.35579 | 0.35579 | 0.0 | 0.37 Other | | 0.05571 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116574 ave 116574 max 116574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116574 Ave neighs/atom = 58.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.287896522969, Press = -2.29708973928166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8435.1315 -8435.1315 -8505.1276 -8505.1276 270.89187 270.89187 23699.971 23699.971 1010.5086 1010.5086 15000 -8438.2557 -8438.2557 -8508.1411 -8508.1411 270.4635 270.4635 23705.434 23705.434 -146.56683 -146.56683 Loop time of 96.3433 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.762 hours/ns, 10.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.859 | 95.859 | 95.859 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073135 | 0.073135 | 0.073135 | 0.0 | 0.08 Output | 0.0001695 | 0.0001695 | 0.0001695 | 0.0 | 0.00 Modify | 0.35537 | 0.35537 | 0.35537 | 0.0 | 0.37 Other | | 0.05551 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.225104446315, Press = 1.16268380369267 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8438.2557 -8438.2557 -8508.1411 -8508.1411 270.4635 270.4635 23705.434 23705.434 -146.56683 -146.56683 16000 -8436.1111 -8436.1111 -8506.9742 -8506.9742 274.24769 274.24769 23736.689 23736.689 -2106.3576 -2106.3576 Loop time of 96.4093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.780 hours/ns, 10.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.925 | 95.925 | 95.925 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073635 | 0.073635 | 0.073635 | 0.0 | 0.08 Output | 0.00020787 | 0.00020787 | 0.00020787 | 0.0 | 0.00 Modify | 0.35508 | 0.35508 | 0.35508 | 0.0 | 0.37 Other | | 0.05532 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116632 ave 116632 max 116632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116632 Ave neighs/atom = 58.316 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.98218362361, Press = -6.4272529359209 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8436.1111 -8436.1111 -8506.9742 -8506.9742 274.24769 274.24769 23736.689 23736.689 -2106.3576 -2106.3576 17000 -8439.4415 -8439.4415 -8508.036 -8508.036 265.46787 265.46787 23660.57 23660.57 3154.5616 3154.5616 Loop time of 96.3067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.752 hours/ns, 10.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.823 | 95.823 | 95.823 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073189 | 0.073189 | 0.073189 | 0.0 | 0.08 Output | 0.00016787 | 0.00016787 | 0.00016787 | 0.0 | 0.00 Modify | 0.3548 | 0.3548 | 0.3548 | 0.0 | 0.37 Other | | 0.05578 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885464058712, Press = -3.36866226576651 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8439.4415 -8439.4415 -8508.036 -8508.036 265.46787 265.46787 23660.57 23660.57 3154.5616 3154.5616 18000 -8435.1307 -8435.1307 -8507.1204 -8507.1204 278.60747 278.60747 23714.894 23714.894 -458.7911 -458.7911 Loop time of 96.3386 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.761 hours/ns, 10.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.855 | 95.855 | 95.855 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072836 | 0.072836 | 0.072836 | 0.0 | 0.08 Output | 0.00016954 | 0.00016954 | 0.00016954 | 0.0 | 0.00 Modify | 0.35513 | 0.35513 | 0.35513 | 0.0 | 0.37 Other | | 0.05573 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116634 ave 116634 max 116634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116634 Ave neighs/atom = 58.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841163153664, Press = 3.5096364145665 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8435.1307 -8435.1307 -8507.1204 -8507.1204 278.60747 278.60747 23714.894 23714.894 -458.7911 -458.7911 19000 -8437.255 -8437.255 -8507.3118 -8507.3118 271.12696 271.12696 23729.01 23729.01 -1516.758 -1516.758 Loop time of 96.4562 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.793 hours/ns, 10.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.971 | 95.971 | 95.971 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073742 | 0.073742 | 0.073742 | 0.0 | 0.08 Output | 0.00016825 | 0.00016825 | 0.00016825 | 0.0 | 0.00 Modify | 0.3553 | 0.3553 | 0.3553 | 0.0 | 0.37 Other | | 0.05561 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116610 ave 116610 max 116610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116610 Ave neighs/atom = 58.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843101666268, Press = -2.8575473725628 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8437.255 -8437.255 -8507.3118 -8507.3118 271.12696 271.12696 23729.01 23729.01 -1516.758 -1516.758 20000 -8435.8288 -8435.8288 -8506.5737 -8506.5737 273.7902 273.7902 23697.336 23697.336 935.89915 935.89915 Loop time of 96.5126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.809 hours/ns, 10.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.028 | 96.028 | 96.028 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07305 | 0.07305 | 0.07305 | 0.0 | 0.08 Output | 0.00016851 | 0.00016851 | 0.00016851 | 0.0 | 0.00 Modify | 0.35613 | 0.35613 | 0.35613 | 0.0 | 0.37 Other | | 0.05561 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116608 ave 116608 max 116608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116608 Ave neighs/atom = 58.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.81802521273, Press = -1.95283590289033 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8435.8288 -8435.8288 -8506.5737 -8506.5737 273.7902 273.7902 23697.336 23697.336 935.89915 935.89915 21000 -8440.169 -8440.169 -8508.0795 -8508.0795 262.82043 262.82043 23697.258 23697.258 413.52615 413.52615 Loop time of 96.4189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.783 hours/ns, 10.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.934 | 95.934 | 95.934 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072632 | 0.072632 | 0.072632 | 0.0 | 0.08 Output | 0.00016842 | 0.00016842 | 0.00016842 | 0.0 | 0.00 Modify | 0.35616 | 0.35616 | 0.35616 | 0.0 | 0.37 Other | | 0.05566 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.749294943329, Press = -0.607094298703723 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8440.169 -8440.169 -8508.0795 -8508.0795 262.82043 262.82043 23697.258 23697.258 413.52615 413.52615 22000 -8435.6755 -8435.6755 -8506.6933 -8506.6933 274.84594 274.84594 23713.229 23713.229 -242.85043 -242.85043 Loop time of 96.4066 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.780 hours/ns, 10.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.922 | 95.922 | 95.922 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 0.08 Output | 0.0002052 | 0.0002052 | 0.0002052 | 0.0 | 0.00 Modify | 0.35615 | 0.35615 | 0.35615 | 0.0 | 0.37 Other | | 0.05578 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.723560577127, Press = -1.58359877645801 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8435.6755 -8435.6755 -8506.6933 -8506.6933 274.84594 274.84594 23713.229 23713.229 -242.85043 -242.85043 23000 -8438.8842 -8438.8842 -8507.148 -8507.148 264.18798 264.18798 23698.251 23698.251 551.46703 551.46703 Loop time of 96.5167 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.810 hours/ns, 10.361 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.031 | 96.031 | 96.031 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07302 | 0.07302 | 0.07302 | 0.0 | 0.08 Output | 0.00021747 | 0.00021747 | 0.00021747 | 0.0 | 0.00 Modify | 0.35656 | 0.35656 | 0.35656 | 0.0 | 0.37 Other | | 0.05594 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116676 ave 116676 max 116676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116676 Ave neighs/atom = 58.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.585348857721, Press = -1.55859081210515 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8438.8842 -8438.8842 -8507.148 -8507.148 264.18798 264.18798 23698.251 23698.251 551.46703 551.46703 24000 -8437.1151 -8437.1151 -8507.0125 -8507.0125 270.51037 270.51037 23684.993 23684.993 1637.2421 1637.2421 Loop time of 96.3106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.753 hours/ns, 10.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.825 | 95.825 | 95.825 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073456 | 0.073456 | 0.073456 | 0.0 | 0.08 Output | 0.00016874 | 0.00016874 | 0.00016874 | 0.0 | 0.00 Modify | 0.35612 | 0.35612 | 0.35612 | 0.0 | 0.37 Other | | 0.05548 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2951 ave 2951 max 2951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.600844441869, Press = 1.23205218868873 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8437.1151 -8437.1151 -8507.0125 -8507.0125 270.51037 270.51037 23684.993 23684.993 1637.2421 1637.2421 25000 -8438.9702 -8438.9702 -8508.744 -8508.744 270.03189 270.03189 23746.969 23746.969 -3249.1608 -3249.1608 Loop time of 96.4919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.803 hours/ns, 10.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.006 | 96.006 | 96.006 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072769 | 0.072769 | 0.072769 | 0.0 | 0.08 Output | 0.00017044 | 0.00017044 | 0.00017044 | 0.0 | 0.00 Modify | 0.35788 | 0.35788 | 0.35788 | 0.0 | 0.37 Other | | 0.0552 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116666 ave 116666 max 116666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116666 Ave neighs/atom = 58.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.48501558281, Press = -0.283152823939808 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8438.9702 -8438.9702 -8508.744 -8508.744 270.03189 270.03189 23746.969 23746.969 -3249.1608 -3249.1608 26000 -8434.3417 -8434.3417 -8508.004 -8508.004 285.08089 285.08089 23711.204 23711.204 -229.74643 -229.74643 Loop time of 95.9237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.901 ns/day, 26.645 hours/ns, 10.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.436 | 95.436 | 95.436 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073151 | 0.073151 | 0.073151 | 0.0 | 0.08 Output | 0.00017014 | 0.00017014 | 0.00017014 | 0.0 | 0.00 Modify | 0.35838 | 0.35838 | 0.35838 | 0.0 | 0.37 Other | | 0.05565 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116582 ave 116582 max 116582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116582 Ave neighs/atom = 58.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.461883539474, Press = -4.31610485042512 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8434.3417 -8434.3417 -8508.004 -8508.004 285.08089 285.08089 23711.204 23711.204 -229.74643 -229.74643 27000 -8436.6134 -8436.6134 -8507.5688 -8507.5688 274.60492 274.60492 23690.484 23690.484 1132.688 1132.688 Loop time of 96.4189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.783 hours/ns, 10.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.934 | 95.934 | 95.934 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072994 | 0.072994 | 0.072994 | 0.0 | 0.08 Output | 0.0001676 | 0.0001676 | 0.0001676 | 0.0 | 0.00 Modify | 0.35581 | 0.35581 | 0.35581 | 0.0 | 0.37 Other | | 0.05559 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116600 ave 116600 max 116600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116600 Ave neighs/atom = 58.3 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.456070924172, Press = -0.231727612604693 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8436.6134 -8436.6134 -8507.5688 -8507.5688 274.60492 274.60492 23690.484 23690.484 1132.688 1132.688 28000 -8434.8559 -8434.8559 -8508.2732 -8508.2732 284.13265 284.13265 23715.707 23715.707 -693.88788 -693.88788 Loop time of 96.3398 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.761 hours/ns, 10.380 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.855 | 95.855 | 95.855 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073545 | 0.073545 | 0.073545 | 0.0 | 0.08 Output | 0.00016858 | 0.00016858 | 0.00016858 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.37 Other | | 0.05555 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116598 ave 116598 max 116598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116598 Ave neighs/atom = 58.299 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.538158881656, Press = -0.529168171407699 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8434.8559 -8434.8559 -8508.2732 -8508.2732 284.13265 284.13265 23715.707 23715.707 -693.88788 -693.88788 29000 -8436.2815 -8436.2815 -8505.0087 -8505.0087 265.98128 265.98128 23705.016 23705.016 480.04628 480.04628 Loop time of 96.2049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.724 hours/ns, 10.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.72 | 95.72 | 95.72 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073091 | 0.073091 | 0.073091 | 0.0 | 0.08 Output | 0.00016859 | 0.00016859 | 0.00016859 | 0.0 | 0.00 Modify | 0.35568 | 0.35568 | 0.35568 | 0.0 | 0.37 Other | | 0.05619 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2954 ave 2954 max 2954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116618 ave 116618 max 116618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116618 Ave neighs/atom = 58.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.521853150239, Press = -1.7507439119854 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8436.2815 -8436.2815 -8505.0087 -8505.0087 265.98128 265.98128 23705.016 23705.016 480.04628 480.04628 30000 -8437.4676 -8437.4676 -8507.5539 -8507.5539 271.24119 271.24119 23697.082 23697.082 650.23854 650.23854 Loop time of 96.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.748 hours/ns, 10.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.808 | 95.808 | 95.808 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07339 | 0.07339 | 0.07339 | 0.0 | 0.08 Output | 0.00017031 | 0.00017031 | 0.00017031 | 0.0 | 0.00 Modify | 0.35658 | 0.35658 | 0.35658 | 0.0 | 0.37 Other | | 0.05596 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2955 ave 2955 max 2955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.54778259868, Press = -0.815832820656344 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8437.4676 -8437.4676 -8507.5539 -8507.5539 271.24119 271.24119 23697.082 23697.082 650.23854 650.23854 31000 -8429.8647 -8429.8647 -8503.5183 -8503.5183 285.04693 285.04693 23720.254 23720.254 -162.48769 -162.48769 Loop time of 96.3273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.758 hours/ns, 10.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.842 | 95.842 | 95.842 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073433 | 0.073433 | 0.073433 | 0.0 | 0.08 Output | 0.00016851 | 0.00016851 | 0.00016851 | 0.0 | 0.00 Modify | 0.35631 | 0.35631 | 0.35631 | 0.0 | 0.37 Other | | 0.05562 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2957 ave 2957 max 2957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116642 ave 116642 max 116642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116642 Ave neighs/atom = 58.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.63703758404, Press = -0.0631694301171569 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8429.8647 -8429.8647 -8503.5183 -8503.5183 285.04693 285.04693 23720.254 23720.254 -162.48769 -162.48769 32000 -8438.0198 -8438.0198 -8507.9035 -8507.9035 270.45709 270.45709 23715.693 23715.693 -804.68924 -804.68924 Loop time of 96.2551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.738 hours/ns, 10.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.771 | 95.771 | 95.771 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072733 | 0.072733 | 0.072733 | 0.0 | 0.08 Output | 0.0001685 | 0.0001685 | 0.0001685 | 0.0 | 0.00 Modify | 0.35637 | 0.35637 | 0.35637 | 0.0 | 0.37 Other | | 0.05522 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116696 ave 116696 max 116696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116696 Ave neighs/atom = 58.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.691090784212, Press = -1.72713763864925 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8438.0198 -8438.0198 -8507.9035 -8507.9035 270.45709 270.45709 23715.693 23715.693 -804.68924 -804.68924 33000 -8438.8713 -8438.8713 -8508.9176 -8508.9176 271.08627 271.08627 23691.007 23691.007 784.458 784.458 Loop time of 96.4391 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.789 hours/ns, 10.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.953 | 95.953 | 95.953 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072721 | 0.072721 | 0.072721 | 0.0 | 0.08 Output | 0.00016929 | 0.00016929 | 0.00016929 | 0.0 | 0.00 Modify | 0.35756 | 0.35756 | 0.35756 | 0.0 | 0.37 Other | | 0.05558 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116648 ave 116648 max 116648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116648 Ave neighs/atom = 58.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.696614545563, Press = -1.49138202014318 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8438.8713 -8438.8713 -8508.9176 -8508.9176 271.08627 271.08627 23691.007 23691.007 784.458 784.458 34000 -8435.7879 -8435.7879 -8505.7771 -8505.7771 270.86507 270.86507 23704.595 23704.595 372.93655 372.93655 Loop time of 96.4051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.896 ns/day, 26.779 hours/ns, 10.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.921 | 95.921 | 95.921 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073106 | 0.073106 | 0.073106 | 0.0 | 0.08 Output | 0.00016901 | 0.00016901 | 0.00016901 | 0.0 | 0.00 Modify | 0.3561 | 0.3561 | 0.3561 | 0.0 | 0.37 Other | | 0.05499 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 max 2948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116624 ave 116624 max 116624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116624 Ave neighs/atom = 58.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711312427819, Press = 0.937960895683406 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8435.7879 -8435.7879 -8505.7771 -8505.7771 270.86507 270.86507 23704.595 23704.595 372.93655 372.93655 35000 -8433.3963 -8433.3963 -8506.4367 -8506.4367 282.67403 282.67403 23751.344 23751.344 -2802.8665 -2802.8665 Loop time of 96.0469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.680 hours/ns, 10.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.562 | 95.562 | 95.562 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073098 | 0.073098 | 0.073098 | 0.0 | 0.08 Output | 0.00016778 | 0.00016778 | 0.00016778 | 0.0 | 0.00 Modify | 0.35602 | 0.35602 | 0.35602 | 0.0 | 0.37 Other | | 0.05598 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2947 ave 2947 max 2947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.760799554314, Press = -2.16651823376417 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8433.3963 -8433.3963 -8506.4367 -8506.4367 282.67403 282.67403 23751.344 23751.344 -2802.8665 -2802.8665 36000 -8436.8238 -8436.8238 -8507.2306 -8507.2306 272.4817 272.4817 23679.072 23679.072 1956.3124 1956.3124 Loop time of 96.2835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.745 hours/ns, 10.386 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.798 | 95.798 | 95.798 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072963 | 0.072963 | 0.072963 | 0.0 | 0.08 Output | 0.00016872 | 0.00016872 | 0.00016872 | 0.0 | 0.00 Modify | 0.35644 | 0.35644 | 0.35644 | 0.0 | 0.37 Other | | 0.05568 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116588 ave 116588 max 116588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116588 Ave neighs/atom = 58.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.828181012291, Press = -2.07263921233381 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8436.8238 -8436.8238 -8507.2306 -8507.2306 272.4817 272.4817 23679.072 23679.072 1956.3124 1956.3124 37000 -8437.0943 -8437.0943 -8507.1197 -8507.1197 271.00547 271.00547 23700.87 23700.87 371.36145 371.36145 Loop time of 96.1337 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.704 hours/ns, 10.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.649 | 95.649 | 95.649 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073389 | 0.073389 | 0.073389 | 0.0 | 0.08 Output | 0.00016949 | 0.00016949 | 0.00016949 | 0.0 | 0.00 Modify | 0.35525 | 0.35525 | 0.35525 | 0.0 | 0.37 Other | | 0.05572 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2963 ave 2963 max 2963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116662 ave 116662 max 116662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116662 Ave neighs/atom = 58.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868931508053, Press = 0.820187454703778 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8437.0943 -8437.0943 -8507.1197 -8507.1197 271.00547 271.00547 23700.87 23700.87 371.36145 371.36145 38000 -8436.8031 -8436.8031 -8506.1265 -8506.1265 268.28862 268.28862 23732.274 23732.274 -1705.9123 -1705.9123 Loop time of 96.2498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.898 ns/day, 26.736 hours/ns, 10.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.764 | 95.764 | 95.764 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073011 | 0.073011 | 0.073011 | 0.0 | 0.08 Output | 0.00045049 | 0.00045049 | 0.00045049 | 0.0 | 0.00 Modify | 0.35619 | 0.35619 | 0.35619 | 0.0 | 0.37 Other | | 0.05651 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2964 ave 2964 max 2964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116644 ave 116644 max 116644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116644 Ave neighs/atom = 58.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.935044262803, Press = -1.71669470158105 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8436.8031 -8436.8031 -8506.1265 -8506.1265 268.28862 268.28862 23732.274 23732.274 -1705.9123 -1705.9123 39000 -8435.3512 -8435.3512 -8506.317 -8506.317 274.64498 274.64498 23687.246 23687.246 1599.6992 1599.6992 Loop time of 95.9476 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.652 hours/ns, 10.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.464 | 95.464 | 95.464 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072315 | 0.072315 | 0.072315 | 0.0 | 0.08 Output | 0.00017044 | 0.00017044 | 0.00017044 | 0.0 | 0.00 Modify | 0.35536 | 0.35536 | 0.35536 | 0.0 | 0.37 Other | | 0.05575 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116646 ave 116646 max 116646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116646 Ave neighs/atom = 58.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.916715696177, Press = -1.52831902868397 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8435.3512 -8435.3512 -8506.317 -8506.317 274.64498 274.64498 23687.246 23687.246 1599.6992 1599.6992 40000 -8432.8485 -8432.8485 -8504.5045 -8504.5045 277.31636 277.31636 23694.31 23694.31 1387.1772 1387.1772 Loop time of 95.8384 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.622 hours/ns, 10.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.355 | 95.355 | 95.355 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072209 | 0.072209 | 0.072209 | 0.0 | 0.08 Output | 0.00017095 | 0.00017095 | 0.00017095 | 0.0 | 0.00 Modify | 0.35511 | 0.35511 | 0.35511 | 0.0 | 0.37 Other | | 0.05596 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2953 ave 2953 max 2953 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116686 ave 116686 max 116686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116686 Ave neighs/atom = 58.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977622602836, Press = 3.30341261156884 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8432.8485 -8432.8485 -8504.5045 -8504.5045 277.31636 277.31636 23694.31 23694.31 1387.1772 1387.1772 41000 -8436.4068 -8436.4068 -8505.7707 -8505.7707 268.44517 268.44517 23750.13 23750.13 -2832.9089 -2832.9089 Loop time of 95.7752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.604 hours/ns, 10.441 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.292 | 95.292 | 95.292 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071875 | 0.071875 | 0.071875 | 0.0 | 0.08 Output | 0.00016926 | 0.00016926 | 0.00016926 | 0.0 | 0.00 Modify | 0.35584 | 0.35584 | 0.35584 | 0.0 | 0.37 Other | | 0.05575 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2943 ave 2943 max 2943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116684 ave 116684 max 116684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116684 Ave neighs/atom = 58.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.00100633413, Press = -1.27608098653536 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8436.4068 -8436.4068 -8505.7707 -8505.7707 268.44517 268.44517 23750.13 23750.13 -2832.9089 -2832.9089 42000 -8433.8118 -8433.8118 -8505.6575 -8505.6575 278.05037 278.05037 23699.408 23699.408 860.25785 860.25785 Loop time of 95.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.582 hours/ns, 10.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.212 | 95.212 | 95.212 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07247 | 0.07247 | 0.07247 | 0.0 | 0.08 Output | 0.00016949 | 0.00016949 | 0.00016949 | 0.0 | 0.00 Modify | 0.35516 | 0.35516 | 0.35516 | 0.0 | 0.37 Other | | 0.05609 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2945 ave 2945 max 2945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116584 ave 116584 max 116584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116584 Ave neighs/atom = 58.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.084842236216, Press = -1.46174901063793 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8433.8118 -8433.8118 -8505.6575 -8505.6575 278.05037 278.05037 23699.408 23699.408 860.25785 860.25785 43000 -8434.7797 -8434.7797 -8504.5505 -8504.5505 270.02019 270.02019 23705.879 23705.879 702.09551 702.09551 Loop time of 95.782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.606 hours/ns, 10.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.296 | 95.296 | 95.296 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073167 | 0.073167 | 0.073167 | 0.0 | 0.08 Output | 0.00016904 | 0.00016904 | 0.00016904 | 0.0 | 0.00 Modify | 0.35653 | 0.35653 | 0.35653 | 0.0 | 0.37 Other | | 0.05582 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116636 ave 116636 max 116636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116636 Ave neighs/atom = 58.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.072843731782, Press = 0.42492705038143 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8434.7797 -8434.7797 -8504.5505 -8504.5505 270.02019 270.02019 23705.879 23705.879 702.09551 702.09551 44000 -8439.6084 -8439.6084 -8508.8642 -8508.8642 268.02714 268.02714 23723.061 23723.061 -1488.479 -1488.479 Loop time of 95.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.348 | 95.348 | 95.348 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072735 | 0.072735 | 0.072735 | 0.0 | 0.08 Output | 0.0001703 | 0.0001703 | 0.0001703 | 0.0 | 0.00 Modify | 0.35591 | 0.35591 | 0.35591 | 0.0 | 0.37 Other | | 0.0558 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116688 ave 116688 max 116688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116688 Ave neighs/atom = 58.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.030660634573, Press = -0.877934288091088 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8439.6084 -8439.6084 -8508.8642 -8508.8642 268.02714 268.02714 23723.061 23723.061 -1488.479 -1488.479 45000 -8435.3375 -8435.3375 -8508.6249 -8508.6249 283.62973 283.62973 23694.904 23694.904 689.22121 689.22121 Loop time of 95.6696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.575 hours/ns, 10.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.185 | 95.185 | 95.185 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072469 | 0.072469 | 0.072469 | 0.0 | 0.08 Output | 0.00016785 | 0.00016785 | 0.00016785 | 0.0 | 0.00 Modify | 0.35557 | 0.35557 | 0.35557 | 0.0 | 0.37 Other | | 0.05595 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2962 ave 2962 max 2962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116556 ave 116556 max 116556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116556 Ave neighs/atom = 58.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.988282859684, Press = -1.55263758771999 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8435.3375 -8435.3375 -8508.6249 -8508.6249 283.62973 283.62973 23694.904 23694.904 689.22121 689.22121 46000 -8435.1367 -8435.1367 -8506.4609 -8506.4609 276.03193 276.03193 23678.049 23678.049 2224.8215 2224.8215 Loop time of 95.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.590 hours/ns, 10.447 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.24 | 95.24 | 95.24 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072309 | 0.072309 | 0.072309 | 0.0 | 0.08 Output | 0.00016982 | 0.00016982 | 0.00016982 | 0.0 | 0.00 Modify | 0.3553 | 0.3553 | 0.3553 | 0.0 | 0.37 Other | | 0.05604 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2956 ave 2956 max 2956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116604 ave 116604 max 116604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116604 Ave neighs/atom = 58.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.958993703157, Press = 1.78501343471826 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8435.1367 -8435.1367 -8506.4609 -8506.4609 276.03193 276.03193 23678.049 23678.049 2224.8215 2224.8215 47000 -8437.0615 -8437.0615 -8506.5766 -8506.5766 269.03068 269.03068 23748.587 23748.587 -2878.5051 -2878.5051 Loop time of 95.7931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.609 hours/ns, 10.439 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.309 | 95.309 | 95.309 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072513 | 0.072513 | 0.072513 | 0.0 | 0.08 Output | 0.00016979 | 0.00016979 | 0.00016979 | 0.0 | 0.00 Modify | 0.35607 | 0.35607 | 0.35607 | 0.0 | 0.37 Other | | 0.05587 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116708 ave 116708 max 116708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116708 Ave neighs/atom = 58.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017853843853, Press = -0.564035265059979 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8437.0615 -8437.0615 -8506.5766 -8506.5766 269.03068 269.03068 23748.587 23748.587 -2878.5051 -2878.5051 48000 -8433.6454 -8433.6454 -8505.2291 -8505.2291 277.03638 277.03638 23706.848 23706.848 475.21762 475.21762 Loop time of 95.1653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.435 hours/ns, 10.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.684 | 94.684 | 94.684 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07156 | 0.07156 | 0.07156 | 0.0 | 0.08 Output | 0.00016139 | 0.00016139 | 0.00016139 | 0.0 | 0.00 Modify | 0.35422 | 0.35422 | 0.35422 | 0.0 | 0.37 Other | | 0.05565 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116584 ave 116584 max 116584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116584 Ave neighs/atom = 58.292 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.052768624272, Press = -1.15846505724166 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8433.6454 -8433.6454 -8505.2291 -8505.2291 277.03638 277.03638 23706.848 23706.848 475.21762 475.21762 49000 -8437.7708 -8437.7708 -8506.9129 -8506.9129 267.5874 267.5874 23692.34 23692.34 1079.7575 1079.7575 Loop time of 92.1294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.938 ns/day, 25.591 hours/ns, 10.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.659 | 91.659 | 91.659 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070447 | 0.070447 | 0.070447 | 0.0 | 0.08 Output | 0.0001611 | 0.0001611 | 0.0001611 | 0.0 | 0.00 Modify | 0.34466 | 0.34466 | 0.34466 | 0.0 | 0.37 Other | | 0.05489 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2959 ave 2959 max 2959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116650 ave 116650 max 116650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116650 Ave neighs/atom = 58.325 Neighbor list builds = 0 Dangerous builds = 0 23708.0771205042 LAMMPS calculation completed