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 = 0.003 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_095610951957_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 109.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.453 hours/ns, 9.121 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 | 109.07 | 109.07 | 109.07 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084077 | 0.084077 | 0.084077 | 0.0 | 0.08 Output | 0.00021517 | 0.00021517 | 0.00021517 | 0.0 | 0.00 Modify | 0.41256 | 0.41256 | 0.41256 | 0.0 | 0.38 Other | | 0.06222 | | | 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 114.972 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.937 hours/ns, 8.698 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.4 | 114.4 | 114.4 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083611 | 0.083611 | 0.083611 | 0.0 | 0.07 Output | 0.00020741 | 0.00020741 | 0.00020741 | 0.0 | 0.00 Modify | 0.42179 | 0.42179 | 0.42179 | 0.0 | 0.37 Other | | 0.06367 | | | 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 115.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.949 hours/ns, 8.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.44 | 114.44 | 114.44 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083618 | 0.083618 | 0.083618 | 0.0 | 0.07 Output | 0.0002079 | 0.0002079 | 0.0002079 | 0.0 | 0.00 Modify | 0.42529 | 0.42529 | 0.42529 | 0.0 | 0.37 Other | | 0.06448 | | | 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 114.862 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.906 hours/ns, 8.706 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.3 | 114.3 | 114.3 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083087 | 0.083087 | 0.083087 | 0.0 | 0.07 Output | 0.0002115 | 0.0002115 | 0.0002115 | 0.0 | 0.00 Modify | 0.41628 | 0.41628 | 0.41628 | 0.0 | 0.36 Other | | 0.06342 | | | 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 103.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.759 hours/ns, 9.659 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 | 103.03 | 103.03 | 103.03 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076303 | 0.076303 | 0.076303 | 0.0 | 0.07 Output | 0.00016429 | 0.00016429 | 0.00016429 | 0.0 | 0.00 Modify | 0.36699 | 0.36699 | 0.36699 | 0.0 | 0.35 Other | | 0.05851 | | | 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 106.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.449 hours/ns, 9.432 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 | 105.48 | 105.48 | 105.48 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078688 | 0.078688 | 0.078688 | 0.0 | 0.07 Output | 0.00017028 | 0.00017028 | 0.00017028 | 0.0 | 0.00 Modify | 0.40003 | 0.40003 | 0.40003 | 0.0 | 0.38 Other | | 0.05961 | | | 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 105.906 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.418 hours/ns, 9.442 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 | 105.37 | 105.37 | 105.37 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078119 | 0.078119 | 0.078119 | 0.0 | 0.07 Output | 0.00016731 | 0.00016731 | 0.00016731 | 0.0 | 0.00 Modify | 0.39769 | 0.39769 | 0.39769 | 0.0 | 0.38 Other | | 0.0594 | | | 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 97.829 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.175 hours/ns, 10.222 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 | 97.344 | 97.344 | 97.344 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074059 | 0.074059 | 0.074059 | 0.0 | 0.08 Output | 0.00016869 | 0.00016869 | 0.00016869 | 0.0 | 0.00 Modify | 0.35561 | 0.35561 | 0.35561 | 0.0 | 0.36 Other | | 0.05483 | | | 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 97.7508 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.153 hours/ns, 10.230 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 | 97.265 | 97.265 | 97.265 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073668 | 0.073668 | 0.073668 | 0.0 | 0.08 Output | 0.00020861 | 0.00020861 | 0.00020861 | 0.0 | 0.00 Modify | 0.35652 | 0.35652 | 0.35652 | 0.0 | 0.36 Other | | 0.05519 | | | 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 97.7912 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.164 hours/ns, 10.226 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 | 97.308 | 97.308 | 97.308 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072508 | 0.072508 | 0.072508 | 0.0 | 0.07 Output | 0.00016412 | 0.00016412 | 0.00016412 | 0.0 | 0.00 Modify | 0.35576 | 0.35576 | 0.35576 | 0.0 | 0.36 Other | | 0.05516 | | | 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 97.6782 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.133 hours/ns, 10.238 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 | 97.194 | 97.194 | 97.194 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073399 | 0.073399 | 0.073399 | 0.0 | 0.08 Output | 0.00016733 | 0.00016733 | 0.00016733 | 0.0 | 0.00 Modify | 0.35552 | 0.35552 | 0.35552 | 0.0 | 0.36 Other | | 0.05507 | | | 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 110.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.818 hours/ns, 9.014 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.38 | 110.38 | 110.38 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080524 | 0.080524 | 0.080524 | 0.0 | 0.07 Output | 0.00021252 | 0.00021252 | 0.00021252 | 0.0 | 0.00 Modify | 0.4238 | 0.4238 | 0.4238 | 0.0 | 0.38 Other | | 0.06124 | | | 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 102.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.517 hours/ns, 9.741 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 | 102.15 | 102.15 | 102.15 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076181 | 0.076181 | 0.076181 | 0.0 | 0.07 Output | 0.00016735 | 0.00016735 | 0.00016735 | 0.0 | 0.00 Modify | 0.38079 | 0.38079 | 0.38079 | 0.0 | 0.37 Other | | 0.05766 | | | 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 250.88643 23705.798 23705.798 -798.19823 -798.19823 14000 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 Loop time of 109.522 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.423 hours/ns, 9.131 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.96 | 108.96 | 108.96 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081312 | 0.081312 | 0.081312 | 0.0 | 0.07 Output | 0.00023596 | 0.00023596 | 0.00023596 | 0.0 | 0.00 Modify | 0.42092 | 0.42092 | 0.42092 | 0.0 | 0.38 Other | | 0.06066 | | | 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: 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 = 252.57609634395, Press = -0.32730954884174 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8446.8417 -8446.8417 -8512.1341 -8512.1341 252.68846 252.68846 23686.188 23686.188 272.71196 272.71196 15000 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82803 -188.82803 Loop time of 114.733 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.870 hours/ns, 8.716 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.14 | 114.14 | 114.14 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084094 | 0.084094 | 0.084094 | 0.0 | 0.07 Output | 0.00017025 | 0.00017025 | 0.00017025 | 0.0 | 0.00 Modify | 0.44411 | 0.44411 | 0.44411 | 0.0 | 0.39 Other | | 0.06265 | | | 0.05 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: 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 = 252.467822112459, Press = -2.79817307375951 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8450.9615 -8450.9615 -8515.2608 -8515.2608 248.84501 248.84501 23684.817 23684.817 -188.82803 -188.82803 16000 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88802 -201.88802 Loop time of 105.932 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.426 hours/ns, 9.440 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 | 105.4 | 105.4 | 105.4 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077619 | 0.077619 | 0.077619 | 0.0 | 0.07 Output | 0.00016862 | 0.00016862 | 0.00016862 | 0.0 | 0.00 Modify | 0.39873 | 0.39873 | 0.39873 | 0.0 | 0.38 Other | | 0.0601 | | | 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: 116514 ave 116514 max 116514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116514 Ave neighs/atom = 58.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.49617080304, Press = 1.51682997680988 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8447.2719 -8447.2719 -8512.7939 -8512.7939 253.57679 253.57679 23692.882 23692.882 -201.88802 -201.88802 17000 -8444.0144 -8444.0144 -8510.0857 -8510.0857 255.7027 255.7027 23661.818 23661.818 2495.9785 2495.9785 Loop time of 109.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.786 ns/day, 30.543 hours/ns, 9.095 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 | 109.39 | 109.39 | 109.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080921 | 0.080921 | 0.080921 | 0.0 | 0.07 Output | 0.00022058 | 0.00022058 | 0.00022058 | 0.0 | 0.00 Modify | 0.42154 | 0.42154 | 0.42154 | 0.0 | 0.38 Other | | 0.06114 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2948 ave 2948 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: 116998 ave 116998 max 116998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116998 Ave neighs/atom = 58.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.6840974641, Press = -8.65715974662355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8402.071 -8402.071 -8488.2935 -8488.2935 333.69004 333.69004 23737.834 23737.834 1896.2221 1896.2221 18000 -8404.6874 -8404.6874 -8491.4062 -8491.4062 335.61084 335.61084 23793.627 23793.627 -2640.8894 -2640.8894 Loop time of 102.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.843 ns/day, 28.455 hours/ns, 9.762 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 | 101.93 | 101.93 | 101.93 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075685 | 0.075685 | 0.075685 | 0.0 | 0.07 Output | 0.00016995 | 0.00016995 | 0.00016995 | 0.0 | 0.00 Modify | 0.37571 | 0.37571 | 0.37571 | 0.0 | 0.37 Other | | 0.0577 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116914 ave 116914 max 116914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116914 Ave neighs/atom = 58.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.903053916427, Press = -2.31194996198508 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8404.6874 -8404.6874 -8491.4062 -8491.4062 335.61084 335.61084 23793.627 23793.627 -2640.8894 -2640.8894 19000 -8399.128 -8399.128 -8486.7688 -8486.7688 339.17886 339.17886 23765.072 23765.072 244.79284 244.79284 Loop time of 107.173 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.770 hours/ns, 9.331 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.63 | 106.63 | 106.63 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078303 | 0.078303 | 0.078303 | 0.0 | 0.07 Output | 0.00016943 | 0.00016943 | 0.00016943 | 0.0 | 0.00 Modify | 0.40243 | 0.40243 | 0.40243 | 0.0 | 0.38 Other | | 0.05916 | | | 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: 116802 ave 116802 max 116802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116802 Ave neighs/atom = 58.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.064135271085, Press = 4.01980669234838 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8399.128 -8399.128 -8486.7688 -8486.7688 339.17886 339.17886 23765.072 23765.072 244.79284 244.79284 20000 -8403.7106 -8403.7106 -8491.3093 -8491.3093 339.0159 339.0159 23734.223 23734.223 1557.3505 1557.3505 Loop time of 98.5601 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.378 hours/ns, 10.146 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 | 98.073 | 98.073 | 98.073 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073674 | 0.073674 | 0.073674 | 0.0 | 0.07 Output | 0.00016864 | 0.00016864 | 0.00016864 | 0.0 | 0.00 Modify | 0.35801 | 0.35801 | 0.35801 | 0.0 | 0.36 Other | | 0.0555 | | | 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: 116876 ave 116876 max 116876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116876 Ave neighs/atom = 58.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.197412903871, Press = -1.10543234203039 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 | 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 114.347 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.763 hours/ns, 8.745 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 | 113.76 | 113.76 | 113.76 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082958 | 0.082958 | 0.082958 | 0.0 | 0.07 Output | 0.0001695 | 0.0001695 | 0.0001695 | 0.0 | 0.00 Modify | 0.44509 | 0.44509 | 0.44509 | 0.0 | 0.39 Other | | 0.06327 | | | 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 114.371 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.770 hours/ns, 8.744 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 | 113.78 | 113.78 | 113.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082665 | 0.082665 | 0.082665 | 0.0 | 0.07 Output | 0.00022964 | 0.00022964 | 0.00022964 | 0.0 | 0.00 Modify | 0.4402 | 0.4402 | 0.4402 | 0.0 | 0.38 Other | | 0.06271 | | | 0.05 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 114.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.795 hours/ns, 8.736 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 | 113.87 | 113.87 | 113.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084057 | 0.084057 | 0.084057 | 0.0 | 0.07 Output | 0.00023203 | 0.00023203 | 0.00023203 | 0.0 | 0.00 Modify | 0.44741 | 0.44741 | 0.44741 | 0.0 | 0.39 Other | | 0.06356 | | | 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 114.264 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.740 hours/ns, 8.752 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 | 113.67 | 113.67 | 113.67 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083083 | 0.083083 | 0.083083 | 0.0 | 0.07 Output | 0.00024849 | 0.00024849 | 0.00024849 | 0.0 | 0.00 Modify | 0.44581 | 0.44581 | 0.44581 | 0.0 | 0.39 Other | | 0.06304 | | | 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 114.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.859 hours/ns, 8.719 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 | 114.1 | 114.1 | 114.1 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083732 | 0.083732 | 0.083732 | 0.0 | 0.07 Output | 0.00016989 | 0.00016989 | 0.00016989 | 0.0 | 0.00 Modify | 0.44499 | 0.44499 | 0.44499 | 0.0 | 0.39 Other | | 0.06317 | | | 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 114.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.756 ns/day, 31.766 hours/ns, 8.744 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.77 | 113.77 | 113.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083854 | 0.083854 | 0.083854 | 0.0 | 0.07 Output | 0.0001657 | 0.0001657 | 0.0001657 | 0.0 | 0.00 Modify | 0.44585 | 0.44585 | 0.44585 | 0.0 | 0.39 Other | | 0.06337 | | | 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 115.27 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.020 hours/ns, 8.675 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.68 | 114.68 | 114.68 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084295 | 0.084295 | 0.084295 | 0.0 | 0.07 Output | 0.00027312 | 0.00027312 | 0.00027312 | 0.0 | 0.00 Modify | 0.44629 | 0.44629 | 0.44629 | 0.0 | 0.39 Other | | 0.06366 | | | 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 115.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.007 hours/ns, 8.679 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.63 | 114.63 | 114.63 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083637 | 0.083637 | 0.083637 | 0.0 | 0.07 Output | 0.00020507 | 0.00020507 | 0.00020507 | 0.0 | 0.00 Modify | 0.44599 | 0.44599 | 0.44599 | 0.0 | 0.39 Other | | 0.06324 | | | 0.05 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 115.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.751 ns/day, 31.951 hours/ns, 8.694 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.43 | 114.43 | 114.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08489 | 0.08489 | 0.08489 | 0.0 | 0.07 Output | 0.00017016 | 0.00017016 | 0.00017016 | 0.0 | 0.00 Modify | 0.44768 | 0.44768 | 0.44768 | 0.0 | 0.39 Other | | 0.06406 | | | 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 115.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 31.979 hours/ns, 8.686 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.53 | 114.53 | 114.53 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083484 | 0.083484 | 0.083484 | 0.0 | 0.07 Output | 0.00016918 | 0.00016918 | 0.00016918 | 0.0 | 0.00 Modify | 0.44452 | 0.44452 | 0.44452 | 0.0 | 0.39 Other | | 0.0633 | | | 0.05 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 115.204 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.001 hours/ns, 8.680 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.61 | 114.61 | 114.61 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08415 | 0.08415 | 0.08415 | 0.0 | 0.07 Output | 0.00023129 | 0.00023129 | 0.00023129 | 0.0 | 0.00 Modify | 0.44725 | 0.44725 | 0.44725 | 0.0 | 0.39 Other | | 0.06293 | | | 0.05 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 105.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.410 hours/ns, 9.445 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 | 105.34 | 105.34 | 105.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07874 | 0.07874 | 0.07874 | 0.0 | 0.07 Output | 0.00016952 | 0.00016952 | 0.00016952 | 0.0 | 0.00 Modify | 0.39948 | 0.39948 | 0.39948 | 0.0 | 0.38 Other | | 0.05978 | | | 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 100.341 on 1 procs for 1000 steps with 2000 atoms Performance: 0.861 ns/day, 27.872 hours/ns, 9.966 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 | 99.838 | 99.838 | 99.838 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074875 | 0.074875 | 0.074875 | 0.0 | 0.07 Output | 0.00016537 | 0.00016537 | 0.00016537 | 0.0 | 0.00 Modify | 0.3706 | 0.3706 | 0.3706 | 0.0 | 0.37 Other | | 0.05737 | | | 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 104.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.008 hours/ns, 9.576 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 | 103.9 | 103.9 | 103.9 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077088 | 0.077088 | 0.077088 | 0.0 | 0.07 Output | 0.00021555 | 0.00021555 | 0.00021555 | 0.0 | 0.00 Modify | 0.39431 | 0.39431 | 0.39431 | 0.0 | 0.38 Other | | 0.05895 | | | 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 ... u 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 -8404.1981 -8404.1981 -8489.7843 -8489.7843 331.22743 331.22743 23781.148 23781.148 -1414.1586 -1414.1586 35000 -8406.1654 -8406.1654 -8491.4541 -8491.4541 330.07603 330.07603 23769.715 23769.715 -967.72694 -967.72694 Loop time of 114.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.877 hours/ns, 8.714 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 | 114.17 | 114.17 | 114.17 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083519 | 0.083519 | 0.083519 | 0.0 | 0.07 Output | 0.00016822 | 0.00016822 | 0.00016822 | 0.0 | 0.00 Modify | 0.44542 | 0.44542 | 0.44542 | 0.0 | 0.39 Other | | 0.06359 | | | 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: 116800 ave 116800 max 116800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116800 Ave neighs/atom = 58.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.107364259283, Press = 0.72779226937211 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8406.1654 -8406.1654 -8491.4541 -8491.4541 330.07603 330.07603 23769.715 23769.715 -967.72694 -967.72694 36000 -8401.3413 -8401.3413 -8488.8992 -8488.8992 338.8579 338.8579 23736.285 23736.285 2036.1749 2036.1749 Loop time of 112.704 on 1 procs for 1000 steps with 2000 atoms Performance: 0.767 ns/day, 31.307 hours/ns, 8.873 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 | 112.13 | 112.13 | 112.13 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081993 | 0.081993 | 0.081993 | 0.0 | 0.07 Output | 0.00017005 | 0.00017005 | 0.00017005 | 0.0 | 0.00 Modify | 0.42839 | 0.42839 | 0.42839 | 0.0 | 0.38 Other | | 0.06238 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116860 ave 116860 max 116860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116860 Ave neighs/atom = 58.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.173368109058, Press = -0.445104975263616 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8401.3413 -8401.3413 -8488.8992 -8488.8992 338.8579 338.8579 23736.285 23736.285 2036.1749 2036.1749 37000 -8405.0409 -8405.0409 -8488.36 -8488.36 322.45359 322.45359 23771.219 23771.219 -604.60701 -604.60701 Loop time of 114.752 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.876 hours/ns, 8.714 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 | 114.17 | 114.17 | 114.17 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082941 | 0.082941 | 0.082941 | 0.0 | 0.07 Output | 0.00021724 | 0.00021724 | 0.00021724 | 0.0 | 0.00 Modify | 0.44023 | 0.44023 | 0.44023 | 0.0 | 0.38 Other | | 0.06277 | | | 0.05 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: 116898 ave 116898 max 116898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116898 Ave neighs/atom = 58.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.233348561595, Press = -2.72012012682172 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8405.0409 -8405.0409 -8488.36 -8488.36 322.45359 322.45359 23771.219 23771.219 -604.60701 -604.60701 38000 -8399.951 -8399.951 -8485.9897 -8485.9897 332.97846 332.97846 23818.753 23818.753 -3484.1477 -3484.1477 Loop time of 114.778 on 1 procs for 1000 steps with 2000 atoms Performance: 0.753 ns/day, 31.883 hours/ns, 8.712 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 | 114.19 | 114.19 | 114.19 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084086 | 0.084086 | 0.084086 | 0.0 | 0.07 Output | 0.00022252 | 0.00022252 | 0.00022252 | 0.0 | 0.00 Modify | 0.44494 | 0.44494 | 0.44494 | 0.0 | 0.39 Other | | 0.06331 | | | 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: 116944 ave 116944 max 116944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116944 Ave neighs/atom = 58.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323808539669, Press = 1.72499954803179 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8399.951 -8399.951 -8485.9897 -8485.9897 332.97846 332.97846 23818.753 23818.753 -3484.1477 -3484.1477 39000 -8402.4727 -8402.4727 -8488.7587 -8488.7587 333.93563 333.93563 23733.753 23733.753 2098.5687 2098.5687 Loop time of 115.405 on 1 procs for 1000 steps with 2000 atoms Performance: 0.749 ns/day, 32.057 hours/ns, 8.665 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083804 | 0.083804 | 0.083804 | 0.0 | 0.07 Output | 0.00017101 | 0.00017101 | 0.00017101 | 0.0 | 0.00 Modify | 0.44342 | 0.44342 | 0.44342 | 0.0 | 0.38 Other | | 0.06336 | | | 0.05 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: 116846 ave 116846 max 116846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116846 Ave neighs/atom = 58.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.340256655704, Press = 1.2131046548307 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8402.4727 -8402.4727 -8488.7587 -8488.7587 333.93563 333.93563 23733.753 23733.753 2098.5687 2098.5687 40000 -8409.2227 -8409.2227 -8492.9581 -8492.9581 324.06458 324.06458 23736.009 23736.009 1290.8991 1290.8991 Loop time of 115.269 on 1 procs for 1000 steps with 2000 atoms Performance: 0.750 ns/day, 32.019 hours/ns, 8.675 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.68 | 114.68 | 114.68 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08375 | 0.08375 | 0.08375 | 0.0 | 0.07 Output | 0.00026112 | 0.00026112 | 0.00026112 | 0.0 | 0.00 Modify | 0.44518 | 0.44518 | 0.44518 | 0.0 | 0.39 Other | | 0.0637 | | | 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: 116942 ave 116942 max 116942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116942 Ave neighs/atom = 58.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.295569448958, Press = -1.88628752984218 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8409.2227 -8409.2227 -8492.9581 -8492.9581 324.06458 324.06458 23736.009 23736.009 1290.8991 1290.8991 41000 -8402.7755 -8402.7755 -8489.9816 -8489.9816 337.49642 337.49642 23793.895 23793.895 -2300.5151 -2300.5151 Loop time of 114.6 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.833 hours/ns, 8.726 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 | 114.01 | 114.01 | 114.01 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083672 | 0.083672 | 0.083672 | 0.0 | 0.07 Output | 0.00016879 | 0.00016879 | 0.00016879 | 0.0 | 0.00 Modify | 0.44512 | 0.44512 | 0.44512 | 0.0 | 0.39 Other | | 0.06293 | | | 0.05 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: 116838 ave 116838 max 116838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116838 Ave neighs/atom = 58.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.236011755524, Press = -0.526641261879355 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8402.7755 -8402.7755 -8489.9816 -8489.9816 337.49642 337.49642 23793.895 23793.895 -2300.5151 -2300.5151 42000 -8404.3402 -8404.3402 -8490.4421 -8490.4421 333.22356 333.22356 23759.027 23759.027 -31.951628 -31.951628 Loop time of 114.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.835 hours/ns, 8.726 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 | 114.01 | 114.01 | 114.01 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082885 | 0.082885 | 0.082885 | 0.0 | 0.07 Output | 0.00021362 | 0.00021362 | 0.00021362 | 0.0 | 0.00 Modify | 0.44438 | 0.44438 | 0.44438 | 0.0 | 0.39 Other | | 0.06327 | | | 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: 116856 ave 116856 max 116856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116856 Ave neighs/atom = 58.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.238962722794, Press = 1.07531666059152 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8404.3402 -8404.3402 -8490.4421 -8490.4421 333.22356 333.22356 23759.027 23759.027 -31.951628 -31.951628 43000 -8404.4806 -8404.4806 -8490.2216 -8490.2216 331.82656 331.82656 23707.816 23707.816 3759.2389 3759.2389 Loop time of 108.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.795 ns/day, 30.194 hours/ns, 9.200 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 | 108.14 | 108.14 | 108.14 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080047 | 0.080047 | 0.080047 | 0.0 | 0.07 Output | 0.00020473 | 0.00020473 | 0.00020473 | 0.0 | 0.00 Modify | 0.41236 | 0.41236 | 0.41236 | 0.0 | 0.38 Other | | 0.06035 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116866 ave 116866 max 116866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116866 Ave neighs/atom = 58.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.184954546524, Press = -0.918362056293156 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8404.4806 -8404.4806 -8490.2216 -8490.2216 331.82656 331.82656 23707.816 23707.816 3759.2389 3759.2389 44000 -8404.0833 -8404.0833 -8491.0819 -8491.0819 336.69353 336.69353 23799.182 23799.182 -2660.7895 -2660.7895 Loop time of 98.5088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.364 hours/ns, 10.151 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 | 98.021 | 98.021 | 98.021 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073651 | 0.073651 | 0.073651 | 0.0 | 0.07 Output | 0.0002054 | 0.0002054 | 0.0002054 | 0.0 | 0.00 Modify | 0.35819 | 0.35819 | 0.35819 | 0.0 | 0.36 Other | | 0.05585 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2960 ave 2960 max 2960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116918 ave 116918 max 116918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116918 Ave neighs/atom = 58.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.223900044087, Press = -3.60457184271936 Generated 0 of 0 mixed pair_coeff terms from geometric mixing 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 -8404.0833 -8404.0833 -8491.0819 -8491. -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 97.8411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.178 hours/ns, 10.221 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 | 97.353 | 97.353 | 97.353 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074008 | 0.074008 | 0.074008 | 0.0 | 0.08 Output | 0.00017123 | 0.00017123 | 0.00017123 | 0.0 | 0.00 Modify | 0.35892 | 0.35892 | 0.35892 | 0.0 | 0.37 Other | | 0.05498 | | | 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 110.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.573 hours/ns, 9.086 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 | 109.5 | 109.5 | 109.5 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080806 | 0.080806 | 0.080806 | 0.0 | 0.07 Output | 0.00017067 | 0.00017067 | 0.00017067 | 0.0 | 0.00 Modify | 0.42327 | 0.42327 | 0.42327 | 0.0 | 0.38 Other | | 0.06156 | | | 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 114.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.814 hours/ns, 8.731 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 | 113.94 | 113.94 | 113.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083712 | 0.083712 | 0.083712 | 0.0 | 0.07 Output | 0.00017003 | 0.00017003 | 0.00017003 | 0.0 | 0.00 Modify | 0.44415 | 0.44415 | 0.44415 | 0.0 | 0.39 Other | | 0.06295 | | | 0.05 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 114.461 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.795 hours/ns, 8.737 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 | 113.87 | 113.87 | 113.87 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084091 | 0.084091 | 0.084091 | 0.0 | 0.07 Output | 0.00017104 | 0.00017104 | 0.00017104 | 0.0 | 0.00 Modify | 0.44523 | 0.44523 | 0.44523 | 0.0 | 0.39 Other | | 0.06332 | | | 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 114.551 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.820 hours/ns, 8.730 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 | 113.97 | 113.97 | 113.97 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082641 | 0.082641 | 0.082641 | 0.0 | 0.07 Output | 0.00016875 | 0.00016875 | 0.00016875 | 0.0 | 0.00 Modify | 0.43511 | 0.43511 | 0.43511 | 0.0 | 0.38 Other | | 0.06237 | | | 0.05 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