LAMMPS (30 Jul 2021) 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 = 2.8700001 2.8700001 2.8700001 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.700001 28.700001 28.700001) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.700001 28.700001 28.700001) create_atoms CPU = 0.004 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 23639.9049589205 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_024705128470_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4204 -8489.4204 -8559.9999 -8559.9999 273.15 273.15 23639.905 23639.905 3188.9631 3188.9631 1000 -8416.932 -8416.932 -8491.8104 -8491.8104 289.78693 289.78693 23894.76 23894.76 -695.92496 -695.92496 Loop time of 6.23088 on 1 procs for 1000 steps with 2000 atoms Performance: 13.866 ns/day, 1.731 hours/ns, 160.491 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9808 | 5.9808 | 5.9808 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03645 | 0.03645 | 0.03645 | 0.0 | 0.58 Output | 0.00038135 | 0.00038135 | 0.00038135 | 0.0 | 0.01 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 2.75 Other | | 0.04169 | | | 0.67 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8416.932 -8416.932 -8491.8104 -8491.8104 289.78693 289.78693 23894.76 23894.76 -695.92496 -695.92496 2000 -8416.3918 -8416.3918 -8487.9173 -8487.9173 276.8111 276.8111 23932.981 23932.981 -2850.0726 -2850.0726 Loop time of 6.17073 on 1 procs for 1000 steps with 2000 atoms Performance: 14.002 ns/day, 1.714 hours/ns, 162.055 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9658 | 5.9658 | 5.9658 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034596 | 0.034596 | 0.034596 | 0.0 | 0.56 Output | 0.00011271 | 0.00011271 | 0.00011271 | 0.0 | 0.00 Modify | 0.14865 | 0.14865 | 0.14865 | 0.0 | 2.41 Other | | 0.02156 | | | 0.35 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131958.0 ave 131958 max 131958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131958 Ave neighs/atom = 65.979000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8416.3918 -8416.3918 -8487.9173 -8487.9173 276.8111 276.8111 23932.981 23932.981 -2850.0726 -2850.0726 3000 -8418.3939 -8418.3939 -8487.7811 -8487.7811 268.53534 268.53534 23900.827 23900.827 -707.57007 -707.57007 Loop time of 5.65481 on 1 procs for 1000 steps with 2000 atoms Performance: 15.279 ns/day, 1.571 hours/ns, 176.840 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4539 | 5.4539 | 5.4539 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032841 | 0.032841 | 0.032841 | 0.0 | 0.58 Output | 8.6984e-05 | 8.6984e-05 | 8.6984e-05 | 0.0 | 0.00 Modify | 0.14017 | 0.14017 | 0.14017 | 0.0 | 2.48 Other | | 0.02781 | | | 0.49 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131844.0 ave 131844 max 131844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131844 Ave neighs/atom = 65.922000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8418.3939 -8418.3939 -8487.7811 -8487.7811 268.53534 268.53534 23900.827 23900.827 -707.57007 -707.57007 4000 -8415.2434 -8415.2434 -8484.7936 -8484.7936 269.1665 269.1665 23871.97 23871.97 1986.7293 1986.7293 Loop time of 5.57295 on 1 procs for 1000 steps with 2000 atoms Performance: 15.503 ns/day, 1.548 hours/ns, 179.438 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3855 | 5.3855 | 5.3855 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032338 | 0.032338 | 0.032338 | 0.0 | 0.58 Output | 0.00010504 | 0.00010504 | 0.00010504 | 0.0 | 0.00 Modify | 0.13653 | 0.13653 | 0.13653 | 0.0 | 2.45 Other | | 0.01848 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131936.0 ave 131936 max 131936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131936 Ave neighs/atom = 65.968000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8415.2434 -8415.2434 -8484.7936 -8484.7936 269.1665 269.1665 23871.97 23871.97 1986.7293 1986.7293 5000 -8418.8865 -8418.8865 -8489.4759 -8489.4759 273.18828 273.18828 23869.06 23869.06 1269.0015 1269.0015 Loop time of 5.59403 on 1 procs for 1000 steps with 2000 atoms Performance: 15.445 ns/day, 1.554 hours/ns, 178.762 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4001 | 5.4001 | 5.4001 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032404 | 0.032404 | 0.032404 | 0.0 | 0.58 Output | 7.3518e-05 | 7.3518e-05 | 7.3518e-05 | 0.0 | 0.00 Modify | 0.14279 | 0.14279 | 0.14279 | 0.0 | 2.55 Other | | 0.01868 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132426.0 ave 132426 max 132426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132426 Ave neighs/atom = 66.213000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.745809189419, Press = 775.598223874904 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8418.8865 -8418.8865 -8489.4759 -8489.4759 273.18828 273.18828 23869.06 23869.06 1269.0015 1269.0015 6000 -8416.3791 -8416.3791 -8488.0537 -8488.0537 277.38797 277.38797 23908.129 23908.129 -1068.3303 -1068.3303 Loop time of 5.59938 on 1 procs for 1000 steps with 2000 atoms Performance: 15.430 ns/day, 1.555 hours/ns, 178.591 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4057 | 5.4057 | 5.4057 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032384 | 0.032384 | 0.032384 | 0.0 | 0.58 Output | 8.2744e-05 | 8.2744e-05 | 8.2744e-05 | 0.0 | 0.00 Modify | 0.14199 | 0.14199 | 0.14199 | 0.0 | 2.54 Other | | 0.01926 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132156.0 ave 132156 max 132156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132156 Ave neighs/atom = 66.078000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.088196576395, Press = 26.00500568484 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8416.3791 -8416.3791 -8488.0537 -8488.0537 277.38797 277.38797 23908.129 23908.129 -1068.3303 -1068.3303 7000 -8419.581 -8419.581 -8491.0821 -8491.0821 276.7165 276.7165 23893.473 23893.473 -647.46455 -647.46455 Loop time of 5.59503 on 1 procs for 1000 steps with 2000 atoms Performance: 15.442 ns/day, 1.554 hours/ns, 178.730 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 | 5.399 | 5.399 | 5.399 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032731 | 0.032731 | 0.032731 | 0.0 | 0.59 Output | 6.5503e-05 | 6.5503e-05 | 6.5503e-05 | 0.0 | 0.00 Modify | 0.14376 | 0.14376 | 0.14376 | 0.0 | 2.57 Other | | 0.0195 | | | 0.35 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131856.0 ave 131856 max 131856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131856 Ave neigheighs/atom = 66.046000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.543440735812, Press = 38.814117623735 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8430.2131 -8430.2131 -8495.3974 -8495.3974 252.26995 252.26995 23874.072 23874.072 -438.27847 -438.27847 8000 -8427.9193 -8427.9193 -8493.1668 -8493.1668 252.51475 252.51475 23870.38 23870.38 224.23745 224.23745 Loop time of 5.53719 on 1 procs for 1000 steps with 2000 atoms Performance: 15.604 ns/day, 1.538 hours/ns, 180.597 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 | 5.3471 | 5.3471 | 5.3471 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03219 | 0.03219 | 0.03219 | 0.0 | 0.58 Output | 6.324e-05 | 6.324e-05 | 6.324e-05 | 0.0 | 0.00 Modify | 0.13963 | 0.13963 | 0.13963 | 0.0 | 2.52 Other | | 0.01818 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131610.0 ave 131610 max 131610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131610 Ave neighs/atom = 65.805000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.870331223081, Press = 15.8839971995167 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8427.9193 -8427.9193 -8493.1668 -8493.1668 252.51475 252.51475 23870.38 23870.38 224.23745 224.23745 9000 -8427.647 -8427.647 -8491.3472 -8491.3472 246.52638 246.52638 23878.448 23878.448 19.520794 19.520794 Loop time of 5.62901 on 1 procs for 1000 steps with 2000 atoms Performance: 15.349 ns/day, 1.564 hours/ns, 177.651 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4383 | 5.4383 | 5.4383 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032177 | 0.032177 | 0.032177 | 0.0 | 0.57 Output | 6.7548e-05 | 6.7548e-05 | 6.7548e-05 | 0.0 | 0.00 Modify | 0.14012 | 0.14012 | 0.14012 | 0.0 | 2.49 Other | | 0.01833 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131848.0 ave 131848 max 131848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131848 Ave neighs/atom = 65.924000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.689393255753, Press = 19.8438127698426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8427.647 -8427.647 -8491.3472 -8491.3472 246.52638 246.52638 23878.448 23878.448 19.520794 19.520794 10000 -8429.403 -8429.403 -8493.1349 -8493.1349 246.6493 246.6493 23834.924 23834.924 2458.3408 2458.3408 Loop time of 5.53817 on 1 procs for 1000 steps with 2000 atoms Performance: 15.601 ns/day, 1.538 hours/ns, 180.565 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 | 5.3492 | 5.3492 | 5.3492 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 0.58 Output | 4.5476e-05 | 4.5476e-05 | 4.5476e-05 | 0.0 | 0.00 Modify | 0.1389 | 0.1389 | 0.1389 | 0.0 | 2.51 Other | | 0.01814 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132020.0 ave 132020 max 132020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132020 Ave neighs/atom = 66.010000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.003436831817, Press = -4.83770157846392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8429.403 -8429.403 -8493.1349 -8493.1349 246.6493 246.6493 23834.924 23834.924 2458.3408 2458.3408 11000 -8423.0183 -8423.0183 -8490.155 -8490.155 259.82598 259.82598 23894.875 23894.875 -819.36716 -819.36716 Loop time of 5.58698 on 1 procs for 1000 steps with 2000 atoms Performance: 15.465 ns/day, 1.552 hours/ns, 178.988 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3964 | 5.3964 | 5.3964 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032142 | 0.032142 | 0.032142 | 0.0 | 0.58 Output | 8.5225e-05 | 8.5225e-05 | 8.5225e-05 | 0.0 | 0.00 Modify | 0.14003 | 0.14003 | 0.14003 | 0.0 | 2.51 Other | | 0.01829 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132152.0 ave 132152 max 132152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132152 Ave neighs/atom = 66.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.529244941127, Press = 19.7674806720334 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8423.0183 -8423.0183 -8490.155 -8490.155 259.82598 259.82598 23894.875 23894.875 -819.36716 -819.36716 12000 -8427.9394 -8427.9394 -8494.0129 -8494.0129 255.71153 255.71153 23869.734 23869.734 233.11727 233.11727 Loop time of 5.56331 on 1 procs for 1000 steps with 2000 atoms Performance: 15.530 ns/day, 1.545 hours/ns, 179.749 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 | 5.3719 | 5.3719 | 5.3719 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032251 | 0.032251 | 0.032251 | 0.0 | 0.58 Output | 7.4278e-05 | 7.4278e-05 | 7.4278e-05 | 0.0 | 0.00 Modify | 0.14044 | 0.14044 | 0.14044 | 0.0 | 2.52 Other | | 0.01866 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131786.0 ave 131786 max 131786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131786 Ave neighs/atom = 65.893000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.781982982004, Press = 5.12799297722075 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8427.9394 -8427.9394 -8494.0129 -8494.0129 255.71153 255.71153 23869.734 23869.734 233.11727 233.11727 13000 -8425.9734 -8425.9734 -8492.8446 -8492.8446 258.79855 258.79855 23875.81 23875.81 18.058125 18.058125 Loop time of 5.54448 on 1 procs for 1000 steps with 2000 atoms Performance: 15.583 ns/day, 1.540 hours/ns, 180.360 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 | 5.3543 | 5.3543 | 5.3543 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032082 | 0.032082 | 0.032082 | 0.0 | 0.58 Output | 0.00016062 | 0.00016062 | 0.00016062 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 2.52 Other | | 0.01845 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131692.0 ave 131692 max 131692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131692 Ave neighs/atom = 65.846000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092736567114, Press = 11.6950962653569 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8425.9734 -8425.9734 -8492.8446 -8492.8446 258.79855 258.79855 23875.81 23875.81 18.058125 18.058125 14000 -8425.3744 -8425.3744 -8491.9492 -8491.9492 257.65147 257.65147 23886.728 23886.728 -642.24998 -642.24998 Loop time of 5.55537 on 1 procs for 1000 steps with 2000 atoms Performance: 15.553 ns/day, 1.543 hours/ns, 180.006 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 | 5.3652 | 5.3652 | 5.3652 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032216 | 0.032216 | 0.032216 | 0.0 | 0.58 Output | 7.7395e-05 | 7.7395e-05 | 7.7395e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 2.51 Other | | 0.01833 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131640.0 ave 131640 max 131640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131640 Ave neighs/atom = 65.820000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.106125701599, Press = -0.935063006686594 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8425.3744 -8425.3744 -8491.9492 -8491.9492 257.65147 257.65147 23886.728 23886.728 -642.24998 -642.24998 15000 -8429.6631 -8429.6631 -8495.0427 -8495.0427 253.0256 253.0256 23860.977 23860.977 534.43561 534.43561 Loop time of 5.54215 on 1 procs for 1000 steps with 2000 atoms Performance: 15.590 ns/day, 1.539 hours/ns, 180.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3522 | 5.3522 | 5.3522 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03209 | 0.03209 | 0.03209 | 0.0 | 0.58 Output | 7.7703e-05 | 7.7703e-05 | 7.7703e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 2.52 Other | | 0.01834 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131676.0 ave 131676 max 131676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131676 Ave neighs/atom = 65.838000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.184661945321, Press = 17.5007257854356 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8429.6631 -8429.6631 -8495.0427 -8495.0427 253.0256 253.0256 23860.977 23860.977 534.43561 534.43561 16000 -8426.1789 -8426.1789 -8493.115 -8493.115 259.04967 259.04967 23894.164 23894.164 -1375.9888 -1375.9888 Loop time of 5.5427 on 1 procs for 1000 steps with 2000 atoms Performance: 15.588 ns/day, 1.540 hours/ns, 180.418 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 | 5.3527 | 5.3527 | 5.3527 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032033 | 0.032033 | 0.032033 | 0.0 | 0.58 Output | 6.7721e-05 | 6.7721e-05 | 6.7721e-05 | 0.0 | 0.00 Modify | 0.13953 | 0.13953 | 0.13953 | 0.0 | 2.52 Other | | 0.01835 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131540.0 ave 131540 max 131540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131540 Ave neighs/atom = 65.770000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069475660285, Press = 0.246647968059438 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8426.1789 -8426.1789 -8493.115 -8493.115 259.04967 259.04967 23894.164 23894.164 -1375.9888 -1375.9888 17000 -8430.2314 -8430.2314 -8493.6281 -8493.6281 245.35183 245.35183 23857.034 23857.034 940.06087 940.06087 Loop time of 5.5468 on 1 procs for 1000 steps with 2000 atoms Performance: 15.577 ns/day, 1.541 hours/ns, 180.284 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 | 5.3572 | 5.3572 | 5.3572 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031897 | 0.031897 | 0.031897 | 0.0 | 0.58 Output | 5.3481e-05 | 5.3481e-05 | 5.3481e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 2.51 Other | | 0.01835 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131598.0 ave 131598 max 131598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131598 Ave neighs/atom = 65.799000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.050684847297, Press = 9.22347450204076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8430.2314 -8430.2314 -8493.6281 -8493.6281 245.35183 245.35183 23857.034 23857.034 940.06087 940.06087 18000 -8427.2949 -8427.2949 -8493.5378 -8493.5378 256.36698 256.36698 23896.874 23896.874 -1705.3575 -1705.3575 Loop time of 5.57099 on 1 procs for 1000 steps with 2000 atoms Performance: 15.509 ns/day, 1.547 hours/ns, 179.501 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 | 5.3799 | 5.3799 | 5.3799 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032137 | 0.032137 | 0.032137 | 0.0 | 0.58 Output | 4.6036e-05 | 4.6036e-05 | 4.6036e-05 | 0.0 | 0.00 Modify | 0.14024 | 0.14024 | 0.14024 | 0.0 | 2.52 Other | | 0.01864 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131940.0 ave 131940 max 131940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131940 Ave neighs/atom = 65.970000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.907310631649, Press = 1.19725020505716 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8427.2949 -8427.2949 -8493.5378 -8493.5378 256.36698 256.36698 23896.874 23896.874 -1705.3575 -1705.3575 19000 -8430.3361 -8430.3361 -8492.4327 -8492.4327 240.32034 240.32034 23853.106 23853.106 1421.1424 1421.1424 Loop time of 5.54191 on 1 procs for 1000 steps with 2000 atoms Performance: 15.590 ns/day, 1.539 hours/ns, 180.443 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 | 5.3514 | 5.3514 | 5.3514 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03204 | 0.03204 | 0.03204 | 0.0 | 0.58 Output | 7.3578e-05 | 7.3578e-05 | 7.3578e-05 | 0.0 | 0.00 Modify | 0.13997 | 0.13997 | 0.13997 | 0.0 | 2.53 Other | | 0.01845 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131600.0 ave 131600 max 131600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131600 Ave neighs/atom = 65.800000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877383770137, Press = 7.31707594543171 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8430.3361 -8430.3361 -8492.4327 -8492.4327 240.32034 240.32034 23853.106 23853.106 1421.1424 1421.1424 20000 -8425.9961 -8425.9961 -8491.5383 -8491.5383 253.65486 253.65486 23894.581 23894.581 -1116.0662 -1116.0662 Loop time of 5.57081 on 1 procs for 1000 steps with 2000 atoms Performance: 15.509 ns/day, 1.547 hours/ns, 179.507 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 | 5.3807 | 5.3807 | 5.3807 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032031 | 0.032031 | 0.032031 | 0.0 | 0.57 Output | 5.2105e-05 | 5.2105e-05 | 5.2105e-05 | 0.0 | 0.00 Modify | 0.13958 | 0.13958 | 0.13958 | 0.0 | 2.51 Other | | 0.01842 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132094.0 ave 132094 max 132094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132094 Ave neighs/atom = 66.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783225597308, Press = 3.6180517382103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8425.9961 -8425.9961 -8491.5383 -8491.5383 253.65486 253.65486 23894.581 23894.581 -1116.0662 -1116.0662 21000 -8427.9365 -8427.9365 -8492.2927 -8492.2927 249.06509 249.06509 23860.752 23860.752 985.8993 985.8993 Loop time of 5.56557 on 1 procs for 1000 steps with 2000 atoms Performance: 15.524 ns/day, 1.546 hours/ns, 179.676 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 | 5.3754 | 5.3754 | 5.3754 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032013 | 0.032013 | 0.032013 | 0.0 | 0.58 Output | 5.1909e-05 | 5.1909e-05 | 5.1909e-05 | 0.0 | 0.00 Modify | 0.13976 | 0.13976 | 0.13976 | 0.0 | 2.51 Other | | 0.01839 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131746.0 ave 131746 max 131746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131746 Ave neighs/atom = 65.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.783491250255, Press = 3.35639892265779 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8427.9365 -8427.9365 -8492.2927 -8492.2927 249.06509 249.06509 23860.752 23860.752 985.8993 985.8993 22000 -8425.2838 -8425.2838 -8492.3505 -8492.3505 259.55485 259.55485 23898.738 23898.738 -1492.2243 -1492.2243 Loop time of 5.55286 on 1 procs for 1000 steps with 2000 atoms Performance: 15.560 ns/day, 1.542 hours/ns, 180.087 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 | 5.3623 | 5.3623 | 5.3623 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 0.58 Output | 5.2923e-05 | 5.2923e-05 | 5.2923e-05 | 0.0 | 0.00 Modify | 0.13979 | 0.13979 | 0.13979 | 0.0 | 2.52 Other | | 0.0185 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131886.0 ave 131886 max 131886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131886 Ave neighs/atom = 65.943000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813435679479, Press = 5.30159127937727 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8425.2838 -8425.2838 -8492.3505 -8492.3505 259.55485 259.55485 23898.738 23898.738 -1492.2243 -1492.2243 23000 -8426.4362 -8426.4362 -8492.0082 -8492.0082 253.77034 253.77034 23850.221 23850.221 1798.1411 1798.1411 Loop time of 5.54142 on 1 procs for 1000 steps with 2000 atoms Performance: 15.592 ns/day, 1.539 hours/ns, 180.459 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 | 5.3515 | 5.3515 | 5.3515 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031947 | 0.031947 | 0.031947 | 0.0 | 0.58 Output | 7.0662e-05 | 7.0662e-05 | 7.0662e-05 | 0.0 | 0.00 Modify | 0.13949 | 0.13949 | 0.13949 | 0.0 | 2.52 Other | | 0.01839 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131554.0 ave 131554 max 131554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131554 Ave neighs/atom = 65.777000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885337413881, Press = 1.28193835014876 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8426.4362 -8426.4362 -8492.0082 -8492.0082 253.77034 253.77034 23850.221 23850.221 1798.1411 1798.1411 24000 -8428.705 -8428.705 -8494.2481 -8494.2481 253.65878 253.65878 23899.898 23899.898 -2023.6945 -2023.6945 Loop time of 5.55476 on 1 procs for 1000 steps with 2000 atoms Performance: 15.554 ns/day, 1.543 hours/ns, 180.026 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 | 5.365 | 5.365 | 5.365 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031936 | 0.031936 | 0.031936 | 0.0 | 0.57 Output | 5.2366e-05 | 5.2366e-05 | 5.2366e-05 | 0.0 | 0.00 Modify | 0.13944 | 0.13944 | 0.13944 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132108.0 ave 132108 max 132108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132108 Ave neighs/atom = 66.054000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942988672926, Press = 5.89842302029184 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8428.705 -8428.705 -8494.2481 -8494.2481 253.65878 253.65878 23899.898 23899.898 -2023.6945 -2023.6945 25000 -8425.5552 -8425.5552 -8493.1303 -8493.1303 261.52285 261.52285 23863.145 23863.145 760.23253 760.23253 Loop time of 5.55058 on 1 procs for 1000 steps with 2000 atoms Performance: 15.566 ns/day, 1.542 hours/ns, 180.161 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 | 5.3607 | 5.3607 | 5.3607 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032061 | 0.032061 | 0.032061 | 0.0 | 0.58 Output | 5.124e-05 | 5.124e-05 | 5.124e-05 | 0.0 | 0.00 Modify | 0.13942 | 0.13942 | 0.13942 | 0.0 | 2.51 Other | | 0.01837 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131452.0 ave 131452 max 131452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131452 Ave neighs/atom = 65.726000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066435738017, Press = 0.708693252983469 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8425.5552 -8425.5552 -8493.1303 -8493.1303 261.52285 261.52285 23863.145 23863.145 760.23253 760.23253 26000 -8426.4792 -8426.4792 -8491.8986 -8491.8986 253.1799 253.1799 23878.001 23878.001 -120.2855 -120.2855 Loop time of 5.55591 on 1 procs for 1000 steps with 2000 atoms Performance: 15.551 ns/day, 1.543 hours/ns, 179.989 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 | 5.3659 | 5.3659 | 5.3659 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 0.58 Output | 6.5691e-05 | 6.5691e-05 | 6.5691e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 2.51 Other | | 0.0184 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131754.0 ave 131754 max 131754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131754 Ave neighs/atom = 65.877000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.092100262645, Press = 4.18591946861267 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8426.4792 -8426.4792 -8491.8986 -8491.8986 253.1799 253.1799 23878.001 23878.001 -120.2855 -120.2855 27000 -8432.6398 -8432.6398 -8495.7584 -8495.7584 244.27566 244.27566 23870.974 23870.974 -563.34045 -563.34045 Loop time of 5.56343 on 1 procs for 1000 steps with 2000 atoms Performance: 15.530 ns/day, 1.545 hours/ns, 179.745 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 | 5.3734 | 5.3734 | 5.3734 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032008 | 0.032008 | 0.032008 | 0.0 | 0.58 Output | 5.1244e-05 | 5.1244e-05 | 5.1244e-05 | 0.0 | 0.00 Modify | 0.13961 | 0.13961 | 0.13961 | 0.0 | 2.51 Other | | 0.0184 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131798.0 ave 131798 max 131798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131798 Ave neighs/atom = 65.899000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069936235885, Press = 2.39361772527351 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8432.6398 -8432.6398 -8495.7584 -8495.7584 244.27566 244.27566 23870.974 23870.974 -563.34045 -563.34045 28000 -8427.4982 -8427.4982 -8491.9097 -8491.9097 249.27908 249.27908 23856.927 23856.927 1208.1513 1208.1513 Loop time of 5.55389 on 1 procs for 1000 steps with 2000 atoms Performance: 15.557 ns/day, 1.543 hours/ns, 180.054 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 | 5.3637 | 5.3637 | 5.3637 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032211 | 0.032211 | 0.032211 | 0.0 | 0.58 Output | 5.0526e-05 | 5.0526e-05 | 5.0526e-05 | 0.0 | 0.00 Modify | 0.13951 | 0.13951 | 0.13951 | 0.0 | 2.51 Other | | 0.01838 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131632.0 ave 131632 max 131632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131632 Ave neighs/atom = 65.816000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.988806331362, Press = 3.56374138851811 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8427.4982 -8427.4982 -8491.9097 -8491.9097 249.27908 249.27908 23856.927 23856.927 1208.1513 1208.1513 29000 -8426.3794 -8426.3794 -8490.7533 -8490.7533 249.13359 249.13359 23903.415 23903.415 -1655.5867 -1655.5867 Loop time of 5.54928 on 1 procs for 1000 steps with 2000 atoms Performance: 15.570 ns/day, 1.541 hours/ns, 180.203 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 | 5.3593 | 5.3593 | 5.3593 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032008 | 0.032008 | 0.032008 | 0.0 | 0.58 Output | 5.0529e-05 | 5.0529e-05 | 5.0529e-05 | 0.0 | 0.00 Modify | 0.13955 | 0.13955 | 0.13955 | 0.0 | 2.51 Other | | 0.01841 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132048.0 ave 132048 max 132048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132048 Ave neighs/atom = 66.024000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015741311405, Press = 0.774439402962801 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8426.3794 -8426.3794 -8490.7533 -8490.7533 249.13359 249.13359 23903.415 23903.415 -1655.5867 -1655.5867 30000 -8427.926 -8427.926 -8492.6233 -8492.6233 250.38521 250.38521 23826.842 23826.842 3252.1017 3252.1017 Loop time of 5.56208 on 1 procs for 1000 steps with 2000 atoms Performance: 15.534 ns/day, 1.545 hours/ns, 179.789 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 | 5.3718 | 5.3718 | 5.3718 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032027 | 0.032027 | 0.032027 | 0.0 | 0.58 Output | 6.8838e-05 | 6.8838e-05 | 6.8838e-05 | 0.0 | 0.00 Modify | 0.13966 | 0.13966 | 0.13966 | 0.0 | 2.51 Other | | 0.01848 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131830.0 ave 131830 max 131830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131830 Ave neighs/atom = 65.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.022525850662, Press = 4.17892159083886 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8427.926 -8427.926 -8492.6233 -8492.6233 250.38521 250.38521 23826.842 23826.842 3252.1017 3252.1017 31000 -8428.2872 -8428.2872 -8492.7683 -8492.7683 249.5482 249.5482 23904.697 23904.697 -2100.6668 -2100.6668 Loop time of 5.56929 on 1 procs for 1000 steps with 2000 atoms Performance: 15.514 ns/day, 1.547 hours/ns, 179.556 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 | 5.3788 | 5.3788 | 5.3788 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032185 | 0.032185 | 0.032185 | 0.0 | 0.58 Output | 5.063e-05 | 5.063e-05 | 5.063e-05 | 0.0 | 0.00 Modify | 0.13975 | 0.13975 | 0.13975 | 0.0 | 2.51 Other | | 0.01847 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132240.0 ave 132240 max 132240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132240 Ave neighs/atom = 66.120000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070589530829, Press = 1.90215341458019 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8428.2872 -8428.2872 -8492.7683 -8492.7683 249.5482 249.5482 23904.697 23904.697 -2100.6668 -2100.6668 32000 -8426.1201 -8426.1201 -8491.0875 -8491.0875 251.43022 251.43022 23842.869 23842.869 2372.7469 2372.7469 Loop time of 5.55159 on 1 procs for 1000 steps with 2000 atoms Performance: 15.563 ns/day, 1.542 hours/ns, 180.129 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 | 5.3615 | 5.3615 | 5.3615 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032255 | 0.032255 | 0.032255 | 0.0 | 0.58 Output | 5.1235e-05 | 5.1235e-05 | 5.1235e-05 | 0.0 | 0.00 Modify | 0.1395 | 0.1395 | 0.1395 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131728.0 ave 131728 max 131728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131728 Ave neighs/atom = 65.864000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.138559138009, Press = 2.51745513398773 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8426.1201 -8426.1201 -8491.0875 -8491.0875 251.43022 251.43022 23842.869 23842.869 2372.7469 2372.7469 33000 -8428.2675 -8428.2675 -8493.9364 -8493.9364 254.14557 254.14557 23897.131 23897.131 -1821.6416 -1821.6416 Loop time of 5.56795 on 1 procs for 1000 steps with 2000 atoms Performance: 15.517 ns/day, 1.547 hours/ns, 179.599 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 | 5.3778 | 5.3778 | 5.3778 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032152 | 0.032152 | 0.032152 | 0.0 | 0.58 Output | 5.1238e-05 | 5.1238e-05 | 5.1238e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 2.50 Other | | 0.01845 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132372.0 ave 132372 max 132372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132372 Ave neighs/atom = 66.186000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215537422514, Press = 2.66074192688648 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8428.2675 -8428.2675 -8493.9364 -8493.9364 254.14557 254.14557 23897.131 23897.131 -1821.6416 -1821.6416 34000 -8425.1824 -8425.1824 -8491.7226 -8491.7226 257.51739 257.51739 23854.842 23854.842 1613.23 1613.23 Loop time of 5.55803 on 1 procs for 1000 steps with 2000 atoms Performance: 15.545 ns/day, 1.544 hours/ns, 179.920 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 | 5.3678 | 5.3678 | 5.3678 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032117 | 0.032117 | 0.032117 | 0.0 | 0.58 Output | 5.6991e-05 | 5.6991e-05 | 5.6991e-05 | 0.0 | 0.00 Modify | 0.13967 | 0.13967 | 0.13967 | 0.0 | 2.51 Other | | 0.01837 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131722.0 ave 131722 max 131722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131722 Ave neighs/atom = 65.861000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.261260818341, Press = 1.74181648451236 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8425.1824 -8425.1824 -8491.7226 -8491.7226 257.51739 257.51739 23854.842 23854.842 1613.23 1613.23 35000 -8427.9686 -8427.9686 -8492.6366 -8492.6366 250.27183 250.27183 23904.226 23904.226 -2090.1505 -2090.1505 Loop time of 5.54692 on 1 procs for 1000 steps with 2000 atoms Performance: 15.576 ns/day, 1.541 hours/ns, 180.280 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 | 5.357 | 5.357 | 5.357 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032051 | 0.032051 | 0.032051 | 0.0 | 0.58 Output | 5.1028e-05 | 5.1028e-05 | 5.1028e-05 | 0.0 | 0.00 Modify | 0.13947 | 0.13947 | 0.13947 | 0.0 | 2.51 Other | | 0.01839 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132014.0 ave 132014 max 132014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132014 Ave neighs/atom = 66.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.262950648022, Press = 3.54436220319678 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8427.9686 -8427.9686 -8492.6366 -8492.6366 250.27183 250.27183 23904.226 23904.226 -2090.1505 -2090.1505 36000 -8426.4406 -8426.4406 -8492.2712 -8492.2712 254.77144 254.77144 23835.937 23835.937 2737.1737 2737.1737 Loop time of 5.54689 on 1 procs for 1000 steps with 2000 atoms Performance: 15.576 ns/day, 1.541 hours/ns, 180.281 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 | 5.3573 | 5.3573 | 5.3573 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031937 | 0.031937 | 0.031937 | 0.0 | 0.58 Output | 5.0567e-05 | 5.0567e-05 | 5.0567e-05 | 0.0 | 0.00 Modify | 0.13931 | 0.13931 | 0.13931 | 0.0 | 2.51 Other | | 0.01833 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131652.0 ave 131652 max 131652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131652 Ave neighs/atom = 65.826000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.251798237807, Press = -0.343521595818175 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8426.4406 -8426.4406 -8492.2712 -8492.2712 254.77144 254.77144 23835.937 23835.937 2737.1737 2737.1737 37000 -8428.5615 -8428.5615 -8493.4522 -8493.4522 251.13373 251.13373 23895.893 23895.893 -1653.5184 -1653.5184 Loop time of 5.55391 on 1 procs for 1000 steps with 2000 atoms Performance: 15.557 ns/day, 1.543 hours/ns, 180.053 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 | 5.364 | 5.364 | 5.364 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03213 | 0.03213 | 0.03213 | 0.0 | 0.58 Output | 5.0482e-05 | 5.0482e-05 | 5.0482e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 2.51 Other | | 0.01833 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132160.0 ave 132160 max 132160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132160 Ave neighs/atom = 66.080000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.283541236159, Press = 2.86056030779661 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8428.5615 -8428.5615 -8493.4522 -8493.4522 251.13373 251.13373 23895.893 23895.893 -1653.5184 -1653.5184 38000 -8425.6983 -8425.6983 -8492.2515 -8492.2515 257.56778 257.56778 23860.123 23860.123 1143.7113 1143.7113 Loop time of 5.56019 on 1 procs for 1000 steps with 2000 atoms Performance: 15.539 ns/day, 1.544 hours/ns, 179.850 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 | 5.3702 | 5.3702 | 5.3702 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 0.58 Output | 5.0926e-05 | 5.0926e-05 | 5.0926e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 2.51 Other | | 0.01833 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131614.0 ave 131614 max 131614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131614 Ave neighs/atom = 65.807000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.32726192227, Press = 1.41189888565562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8425.6983 -8425.6983 -8492.2515 -8492.2515 257.56778 257.56778 23860.123 23860.123 1143.7113 1143.7113 39000 -8429.1671 -8429.1671 -8494.2592 -8494.2592 251.91301 251.91301 23888.746 23888.746 -1219.3633 -1219.3633 Loop time of 5.55319 on 1 procs for 1000 steps with 2000 atoms Performance: 15.559 ns/day, 1.543 hours/ns, 180.077 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 | 5.3633 | 5.3633 | 5.3633 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032134 | 0.032134 | 0.032134 | 0.0 | 0.58 Output | 4.8026e-05 | 4.8026e-05 | 4.8026e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131908.0 ave 131908 max 131908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131908 Ave neighs/atom = 65.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.381499120399, Press = 3.35569163420532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8429.1671 -8429.1671 -8494.2592 -8494.2592 251.91301 251.91301 23888.746 23888.746 -1219.3633 -1219.3633 40000 -8426.1198 -8426.1198 -8491.129 -8491.129 251.59211 251.59211 23872.344 23872.344 460.03164 460.03164 Loop time of 5.53438 on 1 procs for 1000 steps with 2000 atoms Performance: 15.611 ns/day, 1.537 hours/ns, 180.689 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 | 5.3446 | 5.3446 | 5.3446 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032 | 0.032 | 0.032 | 0.0 | 0.58 Output | 5.1504e-05 | 5.1504e-05 | 5.1504e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 2.52 Other | | 0.01833 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131552.0 ave 131552 max 131552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131552 Ave neighs/atom = 65.776000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.358101023312, Press = 0.552894673042272 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8426.1198 -8426.1198 -8491.129 -8491.129 251.59211 251.59211 23872.344 23872.344 460.03164 460.03164 41000 -8429.5953 -8429.5953 -8494.4422 -8494.4422 250.96428 250.96428 23861.871 23861.871 464.11518 464.11518 Loop time of 5.56379 on 1 procs for 1000 steps with 2000 atoms Performance: 15.529 ns/day, 1.545 hours/ns, 179.733 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 | 5.3726 | 5.3726 | 5.3726 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032304 | 0.032304 | 0.032304 | 0.0 | 0.58 Output | 7.7907e-05 | 7.7907e-05 | 7.7907e-05 | 0.0 | 0.00 Modify | 0.14036 | 0.14036 | 0.14036 | 0.0 | 2.52 Other | | 0.01848 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131868.0 ave 131868 max 131868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131868 Ave neighs/atom = 65.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.317005770775, Press = 4.13371530756647 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8429.5953 -8429.5953 -8494.4422 -8494.4422 250.96428 250.96428 23861.871 23861.871 464.11518 464.11518 42000 -8426.4433 -8426.4433 -8491.9206 -8491.9206 253.40388 253.40388 23901.293 23901.293 -1701.7467 -1701.7467 Loop time of 5.54669 on 1 procs for 1000 steps with 2000 atoms Performance: 15.577 ns/day, 1.541 hours/ns, 180.288 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 | 5.3569 | 5.3569 | 5.3569 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031962 | 0.031962 | 0.031962 | 0.0 | 0.58 Output | 5.1584e-05 | 5.1584e-05 | 5.1584e-05 | 0.0 | 0.00 Modify | 0.13939 | 0.13939 | 0.13939 | 0.0 | 2.51 Other | | 0.01835 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131664.0 ave 131664 max 131664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131664 Ave neighs/atom = 65.832000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.327322892679, Press = -0.383420353995843 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8426.4433 -8426.4433 -8491.9206 -8491.9206 253.40388 253.40388 23901.293 23901.293 -1701.7467 -1701.7467 43000 -8428.0653 -8428.0653 -8492.7039 -8492.7039 250.15806 250.15806 23864.329 23864.329 629.31464 629.31464 Loop time of 5.54547 on 1 procs for 1000 steps with 2000 atoms Performance: 15.580 ns/day, 1.540 hours/ns, 180.327 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 | 5.3558 | 5.3558 | 5.3558 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032015 | 0.032015 | 0.032015 | 0.0 | 0.58 Output | 5.0555e-05 | 5.0555e-05 | 5.0555e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 2.51 Other | | 0.01831 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131646.0 ave 131646 max 131646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131646 Ave neighs/atom = 65.823000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.318829688282, Press = 3.08022152821652 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8428.0653 -8428.0653 -8492.7039 -8492.7039 250.15806 250.15806 23864.329 23864.329 629.31464 629.31464 44000 -8426.0828 -8426.0828 -8491.9588 -8491.9588 254.9468 254.9468 23883.617 23883.617 -611.8734 -611.8734 Loop time of 5.54363 on 1 procs for 1000 steps with 2000 atoms Performance: 15.585 ns/day, 1.540 hours/ns, 180.387 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 | 5.3539 | 5.3539 | 5.3539 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032072 | 0.032072 | 0.032072 | 0.0 | 0.58 Output | 5.0791e-05 | 5.0791e-05 | 5.0791e-05 | 0.0 | 0.00 Modify | 0.13927 | 0.13927 | 0.13927 | 0.0 | 2.51 Other | | 0.01829 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131908.0 ave 131908 max 131908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131908 Ave neighs/atom = 65.954000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.320477253818, Press = 1.20188065507516 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8426.0828 -8426.0828 -8491.9588 -8491.9588 254.9468 254.9468 23883.617 23883.617 -611.8734 -611.8734 45000 -8428.1551 -8428.1551 -8491.4923 -8491.4923 245.12146 245.12146 23858.478 23858.478 1156.3754 1156.3754 Loop time of 5.59281 on 1 procs for 1000 steps with 2000 atoms Performance: 15.448 ns/day, 1.554 hours/ns, 178.801 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 | 5.4003 | 5.4003 | 5.4003 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032343 | 0.032343 | 0.032343 | 0.0 | 0.58 Output | 5.3364e-05 | 5.3364e-05 | 5.3364e-05 | 0.0 | 0.00 Modify | 0.1413 | 0.1413 | 0.1413 | 0.0 | 2.53 Other | | 0.01877 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131734.0 ave 131734 max 131734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131734 Ave neighs/atom = 65.867000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.316489593729, Press = 3.25033959636814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8428.1551 -8428.1551 -8491.4923 -8491.4923 245.12146 245.12146 23858.478 23858.478 1156.3754 1156.3754 46000 -8425.0945 -8425.0945 -8491.3458 -8491.3458 256.39925 256.39925 23904.544 23904.544 -1738.9546 -1738.9546 Loop time of 5.55463 on 1 procs for 1000 steps with 2000 atoms Performance: 15.555 ns/day, 1.543 hours/ns, 180.030 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 | 5.3649 | 5.3649 | 5.3649 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032016 | 0.032016 | 0.032016 | 0.0 | 0.58 Output | 5.0821e-05 | 5.0821e-05 | 5.0821e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 2.51 Other | | 0.0183 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132052.0 ave 132052 max 132052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132052 Ave neighs/atom = 66.026000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.380211866452, Press = 0.723886527198722 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8425.0945 -8425.0945 -8491.3458 -8491.3458 256.39925 256.39925 23904.544 23904.544 -1738.9546 -1738.9546 47000 -8429.2479 -8429.2479 -8494.66 -8494.66 253.15149 253.15149 23841.4 23841.4 1892.9816 1892.9816 Loop time of 5.54512 on 1 procs for 1000 steps with 2000 atoms Performance: 15.581 ns/day, 1.540 hours/ns, 180.339 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 | 5.3553 | 5.3553 | 5.3553 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03208 | 0.03208 | 0.03208 | 0.0 | 0.58 Output | 5.1695e-05 | 5.1695e-05 | 5.1695e-05 | 0.0 | 0.00 Modify | 0.13929 | 0.13929 | 0.13929 | 0.0 | 2.51 Other | | 0.01838 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131526.0 ave 131526 max 131526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131526 Ave neighs/atom = 65.763000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392253511209, Press = 2.47500792114115 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8429.2479 -8429.2479 -8494.66 -8494.66 253.15149 253.15149 23841.4 23841.4 1892.9816 1892.9816 48000 -8425.7146 -8425.7146 -8491.4531 -8491.4531 254.41461 254.41461 23903.803 23903.803 -1731.2454 -1731.2454 Loop time of 5.54037 on 1 procs for 1000 steps with 2000 atoms Performance: 15.595 ns/day, 1.539 hours/ns, 180.493 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 | 5.3508 | 5.3508 | 5.3508 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031927 | 0.031927 | 0.031927 | 0.0 | 0.58 Output | 5.0446e-05 | 5.0446e-05 | 5.0446e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 2.51 Other | | 0.01834 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131708.0 ave 131708 max 131708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131708 Ave neighs/atom = 65.854000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.397958552151, Press = 1.42019172176711 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 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) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8425.7146 -8425.7146 -8491.4531 -8491.4531 254.41461 254.41461 23903.803 23903.803 -1731.2454 -1731.2454 49000 -8430.0549 -8430.0549 -8494.1273 -8494.1273 247.96681 247.96681 23845.278 23845.278 1696.9298 1696.9298 Loop time of 5.54957 on 1 procs for 1000 steps with 2000 atoms Performance: 15.569 ns/day, 1.542 hours/ns, 180.194 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 | 5.3593 | 5.3593 | 5.3593 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032145 | 0.032145 | 0.032145 | 0.0 | 0.58 Output | 5.4369e-05 | 5.4369e-05 | 5.4369e-05 | 0.0 | 0.00 Modify | 0.13969 | 0.13969 | 0.13969 | 0.0 | 2.52 Other | | 0.01838 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131602.0 ave 131602 max 131602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131602 Ave neighs/atom = 65.801000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.394903308508, Press = 1.75150365486271 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8430.0549 -8430.0549 -8494.1273 -8494.1273 247.96681 247.96681 23845.278 23845.278 1696.9298 1696.9298 50000 -8426.9658 -8426.9658 -8491.4163 -8491.4163 249.43 249.43 23900.888 23900.888 -1630.4961 -1630.4961 Loop time of 5.55326 on 1 procs for 1000 steps with 2000 atoms Performance: 15.558 ns/day, 1.543 hours/ns, 180.074 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 | 5.3636 | 5.3636 | 5.3636 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032043 | 0.032043 | 0.032043 | 0.0 | 0.58 Output | 4.8122e-05 | 4.8122e-05 | 4.8122e-05 | 0.0 | 0.00 Modify | 0.1393 | 0.1393 | 0.1393 | 0.0 | 2.51 Other | | 0.0183 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131954.0 ave 131954 max 131954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131954 Ave neighs/atom = 65.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.376459896053, Press = 1.48793938777851 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8426.9658 -8426.9658 -8491.4163 -8491.4163 249.43 249.43 23900.888 23900.888 -1630.4961 -1630.4961 51000 -8430.4201 -8430.4201 -8496.5093 -8496.5093 255.77171 255.77171 23829.003 23829.003 2400.3129 2400.3129 Loop time of 5.54581 on 1 procs for 1000 steps with 2000 atoms Performance: 15.579 ns/day, 1.541 hours/ns, 180.316 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 | 5.356 | 5.356 | 5.356 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032057 | 0.032057 | 0.032057 | 0.0 | 0.58 Output | 4.9802e-05 | 4.9802e-05 | 4.9802e-05 | 0.0 | 0.00 Modify | 0.13931 | 0.13931 | 0.13931 | 0.0 | 2.51 Other | | 0.01836 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131784.0 ave 131784 max 131784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131784 Ave neighs/atom = 65.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.313697844239, Press = 1.99695784721156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8430.4201 -8430.4201 -8496.5093 -8496.5093 255.77171 255.77171 23829.003 23829.003 2400.3129 2400.3129 52000 -8427.0562 -8427.0562 -8492.3465 -8492.3465 252.68019 252.68019 23934.617 23934.617 -4004.208 -4004.208 Loop time of 5.54952 on 1 procs for 1000 steps with 2000 atoms Performance: 15.569 ns/day, 1.542 hours/ns, 180.196 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 | 5.3598 | 5.3598 | 5.3598 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031963 | 0.031963 | 0.031963 | 0.0 | 0.58 Output | 5.0774e-05 | 5.0774e-05 | 5.0774e-05 | 0.0 | 0.00 Modify | 0.13931 | 0.13931 | 0.13931 | 0.0 | 2.51 Other | | 0.01839 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131756.0 ave 131756 max 131756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131756 Ave neighs/atom = 65.878000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.300662167539, Press = 1.72618643509605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8427.0562 -8427.0562 -8492.3465 -8492.3465 252.68019 252.68019 23934.617 23934.617 -4004.208 -4004.208 53000 -8429.5766 -8429.5766 -8494.9462 -8494.9462 252.98742 252.98742 23844.835 23844.835 1681.524 1681.524 Loop time of 5.5613 on 1 procs for 1000 steps with 2000 atoms Performance: 15.536 ns/day, 1.545 hours/ns, 179.814 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 | 5.3716 | 5.3716 | 5.3716 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031967 | 0.031967 | 0.031967 | 0.0 | 0.57 Output | 5.0685e-05 | 5.0685e-05 | 5.0685e-05 | 0.0 | 0.00 Modify | 0.13934 | 0.13934 | 0.13934 | 0.0 | 2.51 Other | | 0.0183 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131458.0 ave 131458 max 131458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131458 Ave neighs/atom = 65.729000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.26233751602, Press = 1.3653744171423 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8429.5766 -8429.5766 -8494.9462 -8494.9462 252.98742 252.98742 23844.835 23844.835 1681.524 1681.524 54000 -8426.7388 -8426.7388 -8491.7358 -8491.7358 251.54496 251.54496 23896.194 23896.194 -1370.8911 -1370.8911 Loop time of 5.54211 on 1 procs for 1000 steps with 2000 atoms Performance: 15.590 ns/day, 1.539 hours/ns, 180.437 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 | 5.3526 | 5.3526 | 5.3526 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031963 | 0.031963 | 0.031963 | 0.0 | 0.58 Output | 5.0353e-05 | 5.0353e-05 | 5.0353e-05 | 0.0 | 0.00 Modify | 0.13919 | 0.13919 | 0.13919 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131716.0 ave 131716 max 131716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131716 Ave neighs/atom = 65.858000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.233781935267, Press = 1.88121188790538 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8426.7388 -8426.7388 -8491.7358 -8491.7358 251.54496 251.54496 23896.194 23896.194 -1370.8911 -1370.8911 55000 -8432.1215 -8432.1215 -8494.6554 -8494.6554 242.01263 242.01263 23851.103 23851.103 1103.9104 1103.9104 Loop time of 5.55564 on 1 procs for 1000 steps with 2000 atoms Performance: 15.552 ns/day, 1.543 hours/ns, 179.997 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 | 5.366 | 5.366 | 5.366 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032069 | 0.032069 | 0.032069 | 0.0 | 0.58 Output | 5.031e-05 | 5.031e-05 | 5.031e-05 | 0.0 | 0.00 Modify | 0.13922 | 0.13922 | 0.13922 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131606.0 ave 131606 max 131606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131606 Ave neighs/atom = 65.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.212837926712, Press = 1.45366958522814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8432.1215 -8432.1215 -8494.6554 -8494.6554 242.01263 242.01263 23851.103 23851.103 1103.9104 1103.9104 56000 -8426.3052 -8426.3052 -8491.0666 -8491.0666 250.63325 250.63325 23894.19 23894.19 -1114.4031 -1114.4031 Loop time of 5.55608 on 1 procs for 1000 steps with 2000 atoms Performance: 15.551 ns/day, 1.543 hours/ns, 179.983 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 | 5.3663 | 5.3663 | 5.3663 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032028 | 0.032028 | 0.032028 | 0.0 | 0.58 Output | 5.0631e-05 | 5.0631e-05 | 5.0631e-05 | 0.0 | 0.00 Modify | 0.13933 | 0.13933 | 0.13933 | 0.0 | 2.51 Other | | 0.01836 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131720.0 ave 131720 max 131720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131720 Ave neighs/atom = 65.860000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.176453916202, Press = 1.33489259055119 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8426.3052 -8426.3052 -8491.0666 -8491.0666 250.63325 250.63325 23894.19 23894.19 -1114.4031 -1114.4031 57000 -8428.2564 -8428.2564 -8493.4985 -8493.4985 252.49386 252.49386 23833.537 23833.537 2580.4575 2580.4575 Loop time of 5.5576 on 1 procs for 1000 steps with 2000 atoms Performance: 15.546 ns/day, 1.544 hours/ns, 179.934 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 | 5.368 | 5.368 | 5.368 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032024 | 0.032024 | 0.032024 | 0.0 | 0.58 Output | 4.9572e-05 | 4.9572e-05 | 4.9572e-05 | 0.0 | 0.00 Modify | 0.13925 | 0.13925 | 0.13925 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131794.0 ave 131794 max 131794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131794 Ave neighs/atom = 65.897000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148149949609, Press = 1.51322992605191 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8428.2564 -8428.2564 -8493.4985 -8493.4985 252.49386 252.49386 23833.537 23833.537 2580.4575 2580.4575 58000 -8426.0224 -8426.0224 -8492.2554 -8492.2554 256.32857 256.32857 23912.227 23912.227 -2498.9617 -2498.9617 Loop time of 5.55438 on 1 procs for 1000 steps with 2000 atoms Performance: 15.555 ns/day, 1.543 hours/ns, 180.038 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 | 5.3648 | 5.3648 | 5.3648 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031972 | 0.031972 | 0.031972 | 0.0 | 0.58 Output | 4.9554e-05 | 4.9554e-05 | 4.9554e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 2.51 Other | | 0.01832 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131996.0 ave 131996 max 131996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131996 Ave neighs/atom = 65.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.12014452196, Press = 1.45885217563702 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8426.0224 -8426.0224 -8492.2554 -8492.2554 256.32857 256.32857 23912.227 23912.227 -2498.9617 -2498.9617 59000 -8429.3138 -8429.3138 -8494.6993 -8494.6993 253.04885 253.04885 23846.38 23846.38 1466.9605 1466.9605 Loop time of 5.53993 on 1 procs for 1000 steps with 2000 atoms Performance: 15.596 ns/day, 1.539 hours/ns, 180.508 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3504 | 5.3504 | 5.3504 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031919 | 0.031919 | 0.031919 | 0.0 | 0.58 Output | 5.1726e-05 | 5.1726e-05 | 5.1726e-05 | 0.0 | 0.00 Modify | 0.13923 | 0.13923 | 0.13923 | 0.0 | 2.51 Other | | 0.01835 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131536.0 ave 131536 max 131536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131536 Ave neighs/atom = 65.768000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.10641538723, Press = 1.33613500015096 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8429.3138 -8429.3138 -8494.6993 -8494.6993 253.04885 253.04885 23846.38 23846.38 1466.9605 1466.9605 60000 -8425.9512 -8425.9512 -8493.1569 -8493.1569 260.09319 260.09319 23904.001 23904.001 -2046.056 -2046.056 Loop time of 5.55914 on 1 procs for 1000 steps with 2000 atoms Performance: 15.542 ns/day, 1.544 hours/ns, 179.884 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 | 5.3691 | 5.3691 | 5.3691 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031998 | 0.031998 | 0.031998 | 0.0 | 0.58 Output | 5.3609e-05 | 5.3609e-05 | 5.3609e-05 | 0.0 | 0.00 Modify | 0.13956 | 0.13956 | 0.13956 | 0.0 | 2.51 Other | | 0.01841 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131946.0 ave 131946 max 131946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131946 Ave neighs/atom = 65.973000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069633479434, Press = 1.47305118289662 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8425.9512 -8425.9512 -8493.1569 -8493.1569 260.09319 260.09319 23904.001 23904.001 -2046.056 -2046.056 61000 -8430.9919 -8430.9919 -8494.6556 -8494.6556 246.38515 246.38515 23822.203 23822.203 3093.7973 3093.7973 Loop time of 5.54893 on 1 procs for 1000 steps with 2000 atoms Performance: 15.571 ns/day, 1.541 hours/ns, 180.215 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 | 5.3592 | 5.3592 | 5.3592 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031963 | 0.031963 | 0.031963 | 0.0 | 0.58 Output | 5.167e-05 | 5.167e-05 | 5.167e-05 | 0.0 | 0.00 Modify | 0.13933 | 0.13933 | 0.13933 | 0.0 | 2.51 Other | | 0.01837 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131576.0 ave 131576 max 131576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131576 Ave neighs/atom = 65.788000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.033703071895, Press = 0.746645017534601 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8430.9919 -8430.9919 -8494.6556 -8494.6556 246.38515 246.38515 23822.203 23822.203 3093.7973 3093.7973 62000 -8426.3116 -8426.3116 -8492.2881 -8492.2881 255.3357 255.3357 23914.927 23914.927 -2702.0853 -2702.0853 Loop time of 5.55623 on 1 procs for 1000 steps with 2000 atoms Performance: 15.550 ns/day, 1.543 hours/ns, 179.978 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 | 5.3662 | 5.3662 | 5.3662 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032199 | 0.032199 | 0.032199 | 0.0 | 0.58 Output | 6.6836e-05 | 6.6836e-05 | 6.6836e-05 | 0.0 | 0.00 Modify | 0.13935 | 0.13935 | 0.13935 | 0.0 | 2.51 Other | | 0.01841 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132072.0 ave 132072 max 132072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132072 Ave neighs/atom = 66.036000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028566546492, Press = 2.76019024848968 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8426.3116 -8426.3116 -8492.2881 -8492.2881 255.3357 255.3357 23914.927 23914.927 -2702.0853 -2702.0853 63000 -8427.4618 -8427.4618 -8492.8688 -8492.8688 253.13163 253.13163 23856.153 23856.153 1249.7831 1249.7831 Loop time of 5.54613 on 1 procs for 1000 steps with 2000 atoms Performance: 15.578 ns/day, 1.541 hours/ns, 180.306 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 | 5.3561 | 5.3561 | 5.3561 | 0.0 | 96.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032044 | 0.032044 | 0.032044 | 0.0 | 0.58 Output | 5.2912e-05 | 5.2912e-05 | 5.2912e-05 | 0.0 | 0.00 Modify | 0.13959 | 0.13959 | 0.13959 | 0.0 | 2.52 Other | | 0.01838 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131596.0 ave 131596 max 131596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131596 Ave neighs/atom = 65.798000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.032950600932, Press = 0.579224449498785 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8427.4618 -8427.4618 -8492.8688 -8492.8688 253.13163 253.13163 23856.153 23856.153 1249.7831 1249.7831 64000 -8428.5648 -8428.5648 -8493.4579 -8493.4579 251.143 251.143 23883.448 23883.448 -830.33 -830.33 Loop time of 5.56046 on 1 procs for 1000 steps with 2000 atoms Performance: 15.538 ns/day, 1.545 hours/ns, 179.841 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 | 5.3705 | 5.3705 | 5.3705 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032154 | 0.032154 | 0.032154 | 0.0 | 0.58 Output | 5.1818e-05 | 5.1818e-05 | 5.1818e-05 | 0.0 | 0.00 Modify | 0.13938 | 0.13938 | 0.13938 | 0.0 | 2.51 Other | | 0.01834 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131888.0 ave 131888 max 131888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131888 Ave neighs/atom = 65.944000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.028106032421, Press = 1.8772475397311 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8428.5648 -8428.5648 -8493.4579 -8493.4579 251.143 251.143 23883.448 23883.448 -830.33 -830.33 65000 -8428.3312 -8428.3312 -8494.3691 -8494.3691 255.57366 255.57366 23858.594 23858.594 740.26229 740.26229 Loop time of 5.55988 on 1 procs for 1000 steps with 2000 atoms Performance: 15.540 ns/day, 1.544 hours/ns, 179.860 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 | 5.3698 | 5.3698 | 5.3698 | 0.0 | 96.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032173 | 0.032173 | 0.032173 | 0.0 | 0.58 Output | 5.523e-05 | 5.523e-05 | 5.523e-05 | 0.0 | 0.00 Modify | 0.13956 | 0.13956 | 0.13956 | 0.0 | 2.51 Other | | 0.01834 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131674.0 ave 131674 max 131674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131674 Ave neighs/atom = 65.837000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.054489389111, Press = 0.736986956007976 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8428.3312 -8428.3312 -8494.3691 -8494.3691 255.57366 255.57366 23858.594 23858.594 740.26229 740.26229 66000 -8425.5913 -8425.5913 -8492.4138 -8492.4138 258.61013 258.61013 23874.796 23874.796 60.070297 60.070297 Loop time of 5.50109 on 1 procs for 1000 steps with 2000 atoms Performance: 15.706 ns/day, 1.528 hours/ns, 181.782 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 | 5.3134 | 5.3134 | 5.3134 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031842 | 0.031842 | 0.031842 | 0.0 | 0.58 Output | 4.6845e-05 | 4.6845e-05 | 4.6845e-05 | 0.0 | 0.00 Modify | 0.13766 | 0.13766 | 0.13766 | 0.0 | 2.50 Other | | 0.01814 | | | 0.33 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131722.0 ave 131722 max 131722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131722 Ave neighs/atom = 65.861000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.0814387802 Dangerous builds = 0 flag: Temp = 292.500790358183, Press = -1.43384215818064 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8410.8342 -8410.8342 -8483.7703 -8483.7703 282.27056 282.27056 23846.445 23846.445 3817.7263 3817.7263 67000 -8404.6489 -8404.6489 -8482.2418 -8482.2418 300.2925 300.2925 23880.69 23880.69 2021.3219 2021.3219 Loop time of 5.33573 on 1 procs for 1000 steps with 2000 atoms Performance: 16.193 ns/day, 1.482 hours/ns, 187.416 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 | 5.1511 | 5.1511 | 5.1511 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031459 | 0.031459 | 0.031459 | 0.0 | 0.59 Output | 6.0218e-05 | 6.0218e-05 | 6.0218e-05 | 0.0 | 0.00 Modify | 0.1363 | 0.1363 | 0.1363 | 0.0 | 2.55 Other | | 0.01679 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132632.0 ave 132632 max 132632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132632 Ave neighs/atom = 66.316000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.475098511966, Press = -0.896288197120948 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8404.6489 -8404.6489 -8482.2418 -8482.2418 300.2925 300.2925 23880.69 23880.69 2021.3219 2021.3219 68000 -8403.4413 -8403.4413 -8480.8097 -8480.8097 299.42364 299.42364 23899.017 23899.017 994.9477 994.9477 Loop time of 5.33512 on 1 procs for 1000 steps with 2000 atoms Performance: 16.195 ns/day, 1.482 hours/ns, 187.437 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 | 5.1504 | 5.1504 | 5.1504 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031541 | 0.031541 | 0.031541 | 0.0 | 0.59 Output | 5.9281e-05 | 5.9281e-05 | 5.9281e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 2.55 Other | | 0.01687 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132446.0 ave 132446 max 132446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132446 Ave neighs/atom = 66.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.480163068567, Press = -0.668954324269972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8403.4413 -8403.4413 -8480.8097 -8480.8097 299.42364 299.42364 23899.017 23899.017 994.9477 994.9477 69000 -8407.0941 -8407.0941 -8483.3287 -8483.3287 295.03585 295.03585 23901.251 23901.251 401.09297 401.09297 Loop time of 5.32898 on 1 procs for 1000 steps with 2000 atoms Performance: 16.213 ns/day, 1.480 hours/ns, 187.653 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 | 5.1444 | 5.1444 | 5.1444 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031426 | 0.031426 | 0.031426 | 0.0 | 0.59 Output | 6.0002e-05 | 6.0002e-05 | 6.0002e-05 | 0.0 | 0.00 Modify | 0.1363 | 0.1363 | 0.1363 | 0.0 | 2.56 Other | | 0.01682 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132366.0 ave 132366 max 132366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132366 Ave neighs/atom = 66.183000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.533426790733, Press = -0.886716536054532 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8407.0941 -8407.0941 -8483.3287 -8483.3287 295.03585 295.03585 23901.251 23901.251 401.09297 401.09297 70000 -8405.7095 -8405.7095 -8481.3098 -8481.3098 292.58074 292.58074 23893.399 23893.399 1344.1481 1344.1481 Loop time of 5.33952 on 1 procs for 1000 steps with 2000 atoms Performance: 16.181 ns/day, 1.483 hours/ns, 187.283 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 | 5.1548 | 5.1548 | 5.1548 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03159 | 0.03159 | 0.03159 | 0.0 | 0.59 Output | 5.3049e-05 | 5.3049e-05 | 5.3049e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 2.55 Other | | 0.01679 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132284.0 ave 132284 max 132284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132284 Ave neighs/atom = 66.142000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.539185316085, Press = -0.502388121728042 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8405.7095 -8405.7095 -8481.3098 -8481.3098 292.58074 292.58074 23893.399 23893.399 1344.1481 1344.1481 71000 -8407.2406 -8407.2406 -8481.3843 -8481.3843 286.94357 286.94357 23858.949 23858.949 3580.2849 3580.2849 Loop time of 5.33395 on 1 procs for 1000 steps with 2000 atoms Performance: 16.198 ns/day, 1.482 hours/ns, 187.478 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 | 5.1496 | 5.1496 | 5.1496 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031419 | 0.031419 | 0.031419 | 0.0 | 0.59 Output | 6.1135e-05 | 6.1135e-05 | 6.1135e-05 | 0.0 | 0.00 Modify | 0.13602 | 0.13602 | 0.13602 | 0.0 | 2.55 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132538.0 ave 132538 max 132538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132538 Ave neighs/atom = 66.269000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571348253652, Press = -0.653837536689766 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8407.2406 -8407.2406 -8481.3843 -8481.3843 286.94357 286.94357 23858.949 23858.949 3580.2849 3580.2849 72000 -8403.4836 -8403.4836 -8479.8437 -8479.8437 295.52161 295.52161 23868.67 23868.67 3359.7416 3359.7416 Loop time of 5.334 on 1 procs for 1000 steps with 2000 atoms Performance: 16.198 ns/day, 1.482 hours/ns, 187.476 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 | 5.1496 | 5.1496 | 5.1496 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031428 | 0.031428 | 0.031428 | 0.0 | 0.59 Output | 5.9393e-05 | 5.9393e-05 | 5.9393e-05 | 0.0 | 0.00 Modify | 0.13614 | 0.13614 | 0.13614 | 0.0 | 2.55 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132680.0 ave 132680 max 132680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132680 Ave neighs/atom = 66.340000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.598461234145, Press = -0.1518260019511 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8403.4836 -8403.4836 -8479.8437 -8479.8437 295.52161 295.52161 23868.67 23868.67 3359.7416 3359.7416 73000 -8409.0715 -8409.0715 -8483.8033 -8483.8033 289.21979 289.21979 23867.906 23867.906 2494.8418 2494.8418 Loop time of 5.34099 on 1 procs for 1000 steps with 2000 atoms Performance: 16.177 ns/day, 1.484 hours/ns, 187.231 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 | 5.1561 | 5.1561 | 5.1561 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031594 | 0.031594 | 0.031594 | 0.0 | 0.59 Output | 8.4777e-05 | 8.4777e-05 | 8.4777e-05 | 0.0 | 0.00 Modify | 0.13641 | 0.13641 | 0.13641 | 0.0 | 2.55 Other | | 0.01686 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132856.0 ave 132856 max 132856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132856 Ave neighs/atom = 66.428000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.615389982638, Press = -0.104869001414939 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8409.0715 -8409.0715 -8483.8033 -8483.8033 289.21979 289.21979 23867.906 23867.906 2494.8418 2494.8418 74000 -8404.5591 -8404.5591 -8482.3255 -8482.3255 300.96408 300.96408 23889.55 23889.55 1462.5281 1462.5281 Loop time of 5.32906 on 1 procs for 1000 steps with 2000 atoms Performance: 16.213 ns/day, 1.480 hours/ns, 187.650 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 | 5.1446 | 5.1446 | 5.1446 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031521 | 0.031521 | 0.031521 | 0.0 | 0.59 Output | 6.0745e-05 | 6.0745e-05 | 6.0745e-05 | 0.0 | 0.00 Modify | 0.1361 | 0.1361 | 0.1361 | 0.0 | 2.55 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132496.0 ave 132496 max 132496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132496 Ave neighs/atom = 66.248000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.608330203758, Press = -0.140366833864228 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8404.5591 -8404.5591 -8482.3255 -8482.3255 300.96408 300.96408 23889.55 23889.55 1462.5281 1462.5281 75000 -8409.8375 -8409.8375 -8483.8322 -8483.8322 286.36713 286.36713 23890.816 23890.816 936.31587 936.31587 Loop time of 5.33488 on 1 procs for 1000 steps with 2000 atoms Performance: 16.195 ns/day, 1.482 hours/ns, 187.446 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 | 5.1501 | 5.1501 | 5.1501 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 0.59 Output | 6.0919e-05 | 6.0919e-05 | 6.0919e-05 | 0.0 | 0.00 Modify | 0.13636 | 0.13636 | 0.13636 | 0.0 | 2.56 Other | | 0.01685 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132614.0 ave 132614 max 132614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132614 Ave neighs/atom = 66.307000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.581580954418, Press = -0.305818299213934 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8409.8375 -8409.8375 -8483.8322 -8483.8322 286.36713 286.36713 23890.816 23890.816 936.31587 936.31587 76000 -8406.0554 -8406.0554 -8481.9443 -8481.9443 293.69771 293.69771 23907.256 23907.256 417.87706 417.87706 Loop time of 5.32762 on 1 procs for 1000 steps with 2000 atoms Performance: 16.217 ns/day, 1.480 hours/ns, 187.701 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 | 5.1432 | 5.1432 | 5.1432 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031512 | 0.031512 | 0.031512 | 0.0 | 0.59 Output | 5.9634e-05 | 5.9634e-05 | 5.9634e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 2.55 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132286.0 ave 132286 max 132286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132286 Ave neighs/atom = 66.143000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.571361016219, Press = -0.316111202788251 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8406.0554 -8406.0554 -8481.9443 -8481.9443 293.69771 293.69771 23907.256 23907.256 417.87706 417.87706 77000 -8404.2086 -8404.2086 -8481.484 -8481.484 299.06348 299.06348 23906.356 23906.356 506.11043 506.11043 Loop time of 5.33594 on 1 procs for 1000 steps with 2000 atoms Performance: 16.192 ns/day, 1.482 hours/ns, 187.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.151 | 5.151 | 5.151 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 0.59 Output | 6.136e-05 | 6.136e-05 | 6.136e-05 | 0.0 | 0.00 Modify | 0.13648 | 0.13648 | 0.13648 | 0.0 | 2.56 Other | | 0.01692 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132340.0 ave 132340 max 132340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132340 Ave neighs/atom = 66.170000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.553988356715, Press = -0.0831714029304813 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8404.2086 -8404.2086 -8481.484 -8481.484 299.06348 299.06348 23906.356 23906.356 506.11043 506.11043 78000 -8409.4159 -8409.4159 -8482.3256 -8482.3256 282.1681 282.1681 23906.375 23906.375 168.37541 168.37541 Loop time of 5.33645 on 1 procs for 1000 steps with 2000 atoms Performance: 16.191 ns/day, 1.482 hours/ns, 187.391 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 | 5.1522 | 5.1522 | 5.1522 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031411 | 0.031411 | 0.031411 | 0.0 | 0.59 Output | 6.0561e-05 | 6.0561e-05 | 6.0561e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 2.55 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132316.0 ave 132316 max 132316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132316 Ave neighs/atom = 66.158000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.562731418923, Press = -0.188682506729675 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8409.4159 -8409.4159 -8482.3256 -8482.3256 282.1681 282.1681 23906.375 23906.375 168.37541 168.37541 79000 -8406.3637 -8406.3637 -8482.0518 -8482.0518 292.92067 292.92067 23918.74 23918.74 -488.11438 -488.11438 Loop time of 5.3349 on 1 procs for 1000 steps with 2000 atoms Performance: 16.195 ns/day, 1.482 hours/ns, 187.445 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 | 5.1501 | 5.1501 | 5.1501 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031405 | 0.031405 | 0.031405 | 0.0 | 0.59 Output | 6.354e-05 | 6.354e-05 | 6.354e-05 | 0.0 | 0.00 Modify | 0.13649 | 0.13649 | 0.13649 | 0.0 | 2.56 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132378.0 ave 132378 max 132378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132378 Ave neighs/atom = 66.189000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.574274623918, Press = -0.196995658913212 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8406.3637 -8406.3637 -8482.0518 -8482.0518 292.92067 292.92067 23918.74 23918.74 -488.11438 -488.11438 80000 -8404.0507 -8404.0507 -8478.8584 -8478.8584 289.51366 289.51366 23935.347 23935.347 -1224.5025 -1224.5025 Loop time of 5.33489 on 1 procs for 1000 steps with 2000 atoms Performance: 16.195 ns/day, 1.482 hours/ns, 187.445 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 | 5.1507 | 5.1507 | 5.1507 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03137 | 0.03137 | 0.03137 | 0.0 | 0.59 Output | 6.1391e-05 | 6.1391e-05 | 6.1391e-05 | 0.0 | 0.00 Modify | 0.13598 | 0.13598 | 0.13598 | 0.0 | 2.55 Other | | 0.01678 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132008.0 ave 132008 max 132008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132008 Ave neighs/atom = 66.004000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.579015531574, Press = -0.145219641504001 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8404.0507 -8404.0507 -8478.8584 -8478.8584 289.51366 289.51366 23935.347 23935.347 -1224.5025 -1224.5025 81000 -8405.666 -8405.666 -8480.3472 -8480.3472 289.02399 289.02399 23936.059 23936.059 -1495.9405 -1495.9405 Loop time of 5.32535 on 1 procs for 1000 steps with 2000 atoms Performance: 16.224 ns/day, 1.479 hours/ns, 187.781 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 | 5.1409 | 5.1409 | 5.1409 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031431 | 0.031431 | 0.031431 | 0.0 | 0.59 Output | 6.0328e-05 | 6.0328e-05 | 6.0328e-05 | 0.0 | 0.00 Modify | 0.1362 | 0.1362 | 0.1362 | 0.0 | 2.56 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132402.0 ave 132402 max 132402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132402 Ave neighs/atom = 66.201000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.59313115516, Press = -0.106538277767206 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8405.666 -8405.666 -8480.3472 -8480.3472 289.02399 289.02399 23936.059 23936.059 -1495.9405 -1495.9405 82000 -8407.0595 -8407.0595 -8483.4792 -8483.4792 295.75223 295.75223 23936.121 23936.121 -1839.9555 -1839.9555 Loop time of 5.33332 on 1 procs for 1000 steps with 2000 atoms Performance: 16.200 ns/day, 1.481 hours/ns, 187.501 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 | 5.1486 | 5.1486 | 5.1486 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031654 | 0.031654 | 0.031654 | 0.0 | 0.59 Output | 6.0669e-05 | 6.0669e-05 | 6.0669e-05 | 0.0 | 0.00 Modify | 0.13615 | 0.13615 | 0.13615 | 0.0 | 2.55 Other | | 0.01682 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132264.0 ave 132264 max 132264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132264 Ave neighs/atom = 66.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.594715292249, Press = -0.410256362963076 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8407.0595 -8407.0595 -8483.4792 -8483.4792 295.75223 295.75223 23936.121 23936.121 -1839.9555 -1839.9555 83000 -8403.0326 -8403.0326 -8478.0569 -8478.0569 290.35203 290.35203 23958.362 23958.362 -2507.2544 -2507.2544 Loop time of 5.32679 on 1 procs for 1000 steps with 2000 atoms Performance: 16.220 ns/day, 1.480 hours/ns, 187.730 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 | 5.1424 | 5.1424 | 5.1424 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031362 | 0.031362 | 0.031362 | 0.0 | 0.59 Output | 5.9914e-05 | 5.9914e-05 | 5.9914e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 2.56 Other | | 0.01685 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132088.0 ave 132088 max 132088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132088 Ave neighs/atom = 66.044000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.629479395973, Press = -0.849479375869788 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8403.0326 -8403.0326 -8478.0569 -8478.0569 290.35203 290.35203 23958.362 23958.362 -2507.2544 -2507.2544 84000 -8406.9209 -8406.9209 -8481.8873 -8481.8873 290.12791 290.12791 23952.873 23952.873 -2977.0331 -2977.0331 Loop time of 5.31917 on 1 procs for 1000 steps with 2000 atoms Performance: 16.243 ns/day, 1.478 hours/ns, 187.999 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 | 5.1348 | 5.1348 | 5.1348 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031403 | 0.031403 | 0.031403 | 0.0 | 0.59 Output | 6.0586e-05 | 6.0586e-05 | 6.0586e-05 | 0.0 | 0.00 Modify | 0.13608 | 0.13608 | 0.13608 | 0.0 | 2.56 Other | | 0.01684 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132130.0 ave 132130 max 132130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132130 Ave neighs/atom = 66.065000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.658339288831, Press = -1.00742567554846 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8406.9209 -8406.9209 -8481.8873 -8481.8873 290.12791 290.12791 23952.873 23952.873 -2977.0331 -2977.0331 85000 -8406.13 -8406.13 -8481.3546 -8481.3546 291.12684 291.12684 23937.243 23937.243 -1689.5189 -1689.5189 Loop time of 5.32713 on 1 procs for 1000 steps with 2000 atoms Performance: 16.219 ns/day, 1.480 hours/ns, 187.718 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 | 5.1425 | 5.1425 | 5.1425 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 0.59 Output | 0.00025086 | 0.00025086 | 0.00025086 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 2.56 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132014.0 ave 132014 max 132014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132014 Ave neighs/atom = 66.007000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.693748360519, Press = -1.08062718756362 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8406.13 -8406.13 -8481.3546 -8481.3546 291.12684 291.12684 23937.243 23937.243 -1689.5189 -1689.5189 86000 -8405.0366 -8405.0366 -8480.5689 -8480.5689 292.31758 292.31758 23920.079 23920.079 -346.45146 -346.45146 Loop time of 5.32075 on 1 procs for 1000 steps with 2000 atoms Performance: 16.238 ns/day, 1.478 hours/ns, 187.944 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 | 5.1366 | 5.1366 | 5.1366 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031435 | 0.031435 | 0.031435 | 0.0 | 0.59 Output | 6.1818e-05 | 6.1818e-05 | 6.1818e-05 | 0.0 | 0.00 Modify | 0.13588 | 0.13588 | 0.13588 | 0.0 | 2.55 Other | | 0.0168 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132220.0 ave 132220 max 132220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132220 Ave neighs/atom = 66.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.682408902331, Press = -0.76162015104103 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8405.0366 -8405.0366 -8480.5689 -8480.5689 292.31758 292.31758 23920.079 23920.079 -346.45146 -346.45146 87000 -8411.7967 -8411.7967 -8485.7349 -8485.7349 286.14849 286.14849 23909.473 23909.473 -685.3527 -685.3527 Loop time of 5.3297 on 1 procs for 1000 steps with 2000 atoms Performance: 16.211 ns/day, 1.480 hours/ns, 187.628 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 | 5.1447 | 5.1447 | 5.1447 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031546 | 0.031546 | 0.031546 | 0.0 | 0.59 Output | 6.0248e-05 | 6.0248e-05 | 6.0248e-05 | 0.0 | 0.00 Modify | 0.13654 | 0.13654 | 0.13654 | 0.0 | 2.56 Other | | 0.01688 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132386.0 ave 132386 max 132386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132386 Ave neighs/atom = 66.193000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.66569482731, Press = -0.722477096698562 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8411.7967 -8411.7967 -8485.7349 -8485.7349 286.14849 286.14849 23909.473 23909.473 -685.3527 -685.3527 88000 -8404.3291 -8404.3291 -8481.3278 -8481.3278 297.99304 297.99304 23928.66 23928.66 -1047.7282 -1047.7282 Loop time of 5.32724 on 1 procs for 1000 steps with 2000 atoms Performance: 16.219 ns/day, 1.480 hours/ns, 187.715 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 | 5.143 | 5.143 | 5.143 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03135 | 0.03135 | 0.03135 | 0.0 | 0.59 Output | 6.4286e-05 | 6.4286e-05 | 6.4286e-05 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 2.55 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132062.0 ave 132062 max 132062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132062 Ave neighs/atom = 66.031000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.663285714733, Press = -0.750108590009807 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8404.3291 -8404.3291 -8481.3278 -8481.3278 297.99304 297.99304 23928.66 23928.66 -1047.7282 -1047.7282 89000 -8407.487 -8407.487 -8482.812 -8482.812 291.51531 291.51531 23928.098 23928.098 -1388.5423 -1388.5423 Loop time of 5.33258 on 1 procs for 1000 steps with 2000 atoms Performance: 16.202 ns/day, 1.481 hours/ns, 187.526 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 | 5.1482 | 5.1482 | 5.1482 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031388 | 0.031388 | 0.031388 | 0.0 | 0.59 Output | 6.125e-05 | 6.125e-05 | 6.125e-05 | 0.0 | 0.00 Modify | 0.13615 | 0.13615 | 0.13615 | 0.0 | 2.55 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132220.0 ave 132220 max 132220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132220 Ave neighs/atom = 66.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.651719386954, Press = -0.982682621332156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8407.487 -8407.487 -8482.812 -8482.812 291.51531 291.51531 23928.098 23928.098 -1388.5423 -1388.5423 90000 -8405.3563 -8405.3563 -8482.4183 -8482.4183 298.23814 298.23814 23944.948 23944.948 -2394.3992 -2394.3992 Loop time of 5.33209 on 1 procs for 1000 steps with 2000 atoms Performance: 16.204 ns/day, 1.481 hours/ns, 187.544 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 | 5.1476 | 5.1476 | 5.1476 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031483 | 0.031483 | 0.031483 | 0.0 | 0.59 Output | 6.0004e-05 | 6.0004e-05 | 6.0004e-05 | 0.0 | 0.00 Modify | 0.13611 | 0.13611 | 0.13611 | 0.0 | 2.55 Other | | 0.0168 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132198.0 ave 132198 max 132198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132198 Ave neighs/atom = 66.099000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.626072942064, Press = -1.6855448688414 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8405.3563 -8405.3563 -8482.4183 -8482.4183 298.23814 298.23814 23944.948 23944.948 -2394.3992 -2394.3992 91000 -8407.9562 -8407.9562 -8482.7854 -8482.7854 289.59683 289.59683 23914.573 23914.573 -401.04598 -401.04598 Loop time of 5.32059 on 1 procs for 1000 steps with 2000 atoms Performance: 16.239 ns/day, 1.478 hours/ns, 187.949 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 | 5.1364 | 5.1364 | 5.1364 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031368 | 0.031368 | 0.031368 | 0.0 | 0.59 Output | 6.059e-05 | 6.059e-05 | 6.059e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 2.56 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131888.0 ave 131888 max 131888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131888 Ave neighs/atom = 65.944000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.630546897115, Press = -1.04592740343955 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8407.9562 -8407.9562 -8482.7854 -8482.7854 289.59683 289.59683 23914.573 23914.573 -401.04598 -401.04598 92000 -8404.793 -8404.793 -8482.4573 -8482.4573 300.56889 300.56889 23927.364 23927.364 -1129.9633 -1129.9633 Loop time of 5.3165 on 1 procs for 1000 steps with 2000 atoms Performance: 16.251 ns/day, 1.477 hours/ns, 188.094 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 | 5.1321 | 5.1321 | 5.1321 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031371 | 0.031371 | 0.031371 | 0.0 | 0.59 Output | 6.6219e-05 | 6.6219e-05 | 6.6219e-05 | 0.0 | 0.00 Modify | 0.13609 | 0.13609 | 0.13609 | 0.0 | 2.56 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132118.0 ave 132118 max 132118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132118 Ave neighs/atom = 66.059000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.668757564969, Press = -0.827847413239729 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8404.793 -8404.793 -8482.4573 -8482.4573 300.56889 300.56889 23927.364 23927.364 -1129.9633 -1129.9633 93000 -8404.8773 -8404.8773 -8482.9536 -8482.9536 302.16354 302.16354 23933.054 23933.054 -1634.0331 -1634.0331 Loop time of 5.33272 on 1 procs for 1000 steps with 2000 atoms Performance: 16.202 ns/day, 1.481 hours/ns, 187.521 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 | 5.1484 | 5.1484 | 5.1484 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031516 | 0.031516 | 0.031516 | 0.0 | 0.59 Output | 6.0102e-05 | 6.0102e-05 | 6.0102e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 2.55 Other | | 0.0168 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132192.0 ave 132192 max 132192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132192 Ave neighs/atom = 66.096000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.682617091473, Press = -0.740759632957051 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8404.8773 -8404.8773 -8482.9536 -8482.9536 302.16354 302.16354 23933.054 23933.054 -1634.0331 -1634.0331 94000 -8406.8453 -8406.8453 -8482.3603 -8482.3603 292.25079 292.25079 23927.859 23927.859 -1190.5718 -1190.5718 Loop time of 5.32943 on 1 procs for 1000 steps with 2000 atoms Performance: 16.212 ns/day, 1.480 hours/ns, 187.637 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 | 5.145 | 5.145 | 5.145 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031421 | 0.031421 | 0.031421 | 0.0 | 0.59 Output | 6.0622e-05 | 6.0622e-05 | 6.0622e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 2.55 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132244.0 ave 132244 max 132244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132244 Ave neighs/atom = 66.122000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.712333116522, Press = -0.702755978586318 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8406.8453 -8406.8453 -8482.3603 -8482.3603 292.25079 292.25079 23927.859 23927.859 -1190.5718 -1190.5718 95000 -8403.8831 -8403.8831 -8481.5059 -8481.5059 300.40801 300.40801 23942.217 23942.217 -1966.1322 -1966.1322 Loop time of 5.33682 on 1 procs for 1000 steps with 2000 atoms Performance: 16.189 ns/day, 1.482 hours/ns, 187.378 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 | 5.1525 | 5.1525 | 5.1525 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031463 | 0.031463 | 0.031463 | 0.0 | 0.59 Output | 6.211e-05 | 6.211e-05 | 6.211e-05 | 0.0 | 0.00 Modify | 0.13604 | 0.13604 | 0.13604 | 0.0 | 2.55 Other | | 0.01678 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132032.0 ave 132032 max 132032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132032 Ave neighs/atom = 66.016000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.729396933693, Press = -0.982411093540327 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8403.8831 -8403.8831 -8481.5059 -8481.5059 300.40801 300.40801 23942.217 23942.217 -1966.1322 -1966.1322 96000 -8408.5523 -8408.5523 -8484.3455 -8484.3455 293.32771 293.32771 23955.74 23955.74 -3449.8766 -3449.8766 Loop time of 5.33037 on 1 procs for 1000 steps with 2000 atoms Performance: 16.209 ns/day, 1.481 hours/ns, 187.604 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 | 5.1458 | 5.1458 | 5.1458 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031311 | 0.031311 | 0.031311 | 0.0 | 0.59 Output | 8.4686e-05 | 8.4686e-05 | 8.4686e-05 | 0.0 | 0.00 Modify | 0.13629 | 0.13629 | 0.13629 | 0.0 | 2.56 Other | | 0.01685 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131980.0 ave 131980 max 131980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131980 Ave neighs/atom = 65.990000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.752695707975, Press = -1.46298945108216 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8408.5523 -8408.5523 -8484.3455 -8484.3455 293.32771 293.32771 23955.74 23955.74 -3449.8766 -3449.8766 97000 -8403.835 -8403.835 -8480.4174 -8480.4174 296.3819 296.3819 23936.276 23936.276 -1299.6419 -1299.6419 Loop time of 5.31255 on 1 procs for 1000 steps with 2000 atoms Performance: 16.263 ns/day, 1.476 hours/ns, 188.234 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 | 5.1279 | 5.1279 | 5.1279 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031523 | 0.031523 | 0.031523 | 0.0 | 0.59 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.13624 | 0.13624 | 0.13624 | 0.0 | 2.56 Other | | 0.01682 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131714.0 ave 131714 max 131714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131714 Ave neighs/atom = 65.857000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771222520609, Press = -0.780611452388605 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8403.835 -8403.835 -8480.4174 -8480.4174 296.3819 296.3819 23936.276 23936.276 -1299.6419 -1299.6419 98000 -8406.874 -8406.874 -8483.1793 -8483.1793 295.30925 295.30925 23920.724 23920.724 -898.13614 -898.13614 Loop time of 5.32863 on 1 procs for 1000 steps with 2000 atoms Performance: 16.214 ns/day, 1.480 hours/ns, 187.665 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 | 5.1442 | 5.1442 | 5.1442 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 0.59 Output | 6.0939e-05 | 6.0939e-05 | 6.0939e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 2.55 Other | | 0.01682 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132214.0 ave 132214 max 132214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132214 Ave neighs/atom = 66.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.808089489021, Press = -0.653260929323215 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8406.874 -8406.874 -8483.1793 -8483.1793 295.30925 295.30925 23920.724 23920.724 -898.13614 -898.13614 99000 -8404.2126 -8404.2126 -8482.7276 -8482.7276 303.86144 303.86144 23922.742 23922.742 -833.97362 -833.97362 Loop time of 5.32552 on 1 procs for 1000 steps with 2000 atoms Performance: 16.224 ns/day, 1.479 hours/ns, 187.775 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 | 5.1411 | 5.1411 | 5.1411 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031485 | 0.031485 | 0.031485 | 0.0 | 0.59 Output | 6.1097e-05 | 6.1097e-05 | 6.1097e-05 | 0.0 | 0.00 Modify | 0.13601 | 0.13601 | 0.13601 | 0.0 | 2.55 Other | | 0.01687 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132124.0 ave 132124 max 132124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132124 Ave neighs/atom = 66.062000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812087891299, Press = -0.613899944567528 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8404.2126 -8404.2126 -8482.7276 -8482.7276 303.86144 303.86144 23922.742 23922.742 -833.97362 -833.97362 100000 -8406.6396 -8406.6396 -8482.3862 -8482.3862 293.14745 293.14745 23920.174 23920.174 -724.32004 -724.32004 Loop time of 5.32931 on 1 procs for 1000 steps with 2000 atoms Performance: 16.212 ns/day, 1.480 hours/ns, 187.641 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 | 5.1449 | 5.1449 | 5.1449 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031553 | 0.031553 | 0.031553 | 0.0 | 0.59 Output | 5.9981e-05 | 5.9981e-05 | 5.9981e-05 | 0.0 | 0.00 Modify | 0.13603 | 0.13603 | 0.13603 | 0.0 | 2.55 Other | | 0.0168 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132116.0 ave 132116 max 132116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132116 Ave neighs/atom = 66.058000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.816518020936, Press = -0.854299030485149 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8406.6396 -8406.6396 -8482.3862 -8482.3862 293.14745 293.14745 23920.174 23920.174 -724.32004 -724.32004 101000 -8402.6045 -8402.6045 -8480.7397 -8480.7397 302.3916 302.3916 23945.188 23945.188 -2004.5959 -2004.5959 Loop time of 5.32732 on 1 procs for 1000 steps with 2000 atoms Performance: 16.218 ns/day, 1.480 hours/ns, 187.712 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 | 5.1428 | 5.1428 | 5.1428 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031482 | 0.031482 | 0.031482 | 0.0 | 0.59 Output | 6.0174e-05 | 6.0174e-05 | 6.0174e-05 | 0.0 | 0.00 Modify | 0.13612 | 0.13612 | 0.13612 | 0.0 | 2.56 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132128.0 ave 132128 max 132128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132128 Ave neighs/atom = 66.064000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.820314890429, Press = -1.39754587068681 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8402.6045 -8402.6045 -8480.7397 -8480.7397 302.3916 302.3916 23945.188 23945.188 -2004.5959 -2004.5959 102000 -8406.5892 -8406.5892 -8482.8498 -8482.8498 295.13639 295.13639 23912.474 23912.474 -245.45254 -245.45254 Loop time of 5.32273 on 1 procs for 1000 steps with 2000 atoms Performance: 16.232 ns/day, 1.479 hours/ns, 187.873 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 | 5.1384 | 5.1384 | 5.1384 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031355 | 0.031355 | 0.031355 | 0.0 | 0.59 Output | 6.6915e-05 | 6.6915e-05 | 6.6915e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 2.56 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132070.0 ave 132070 max 132070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132070 Ave neighs/atom = 66.035000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.839726037635, Press = -0.80382382674392 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8406.5892 -8406.5892 -8482.8498 -8482.8498 295.13639 295.13639 23912.474 23912.474 -245.45254 -245.45254 103000 -8406.5465 -8406.5465 -8482.5679 -8482.5679 294.21055 294.21055 23915.149 23915.149 -343.9223 -343.9223 Loop time of 5.32492 on 1 procs for 1000 steps with 2000 atoms Performance: 16.226 ns/day, 1.479 hours/ns, 187.796 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 | 5.141 | 5.141 | 5.141 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031415 | 0.031415 | 0.031415 | 0.0 | 0.59 Output | 5.5578e-05 | 5.5578e-05 | 5.5578e-05 | 0.0 | 0.00 Modify | 0.13573 | 0.13573 | 0.13573 | 0.0 | 2.55 Other | | 0.01675 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132204.0 ave 132204 max 132204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132204 Ave neighs/atom = 66.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869705801607, Press = -0.603444923542373 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8406.5465 -8406.5465 -8482.5679 -8482.5679 294.21055 294.21055 23915.149 23915.149 -343.9223 -343.9223 104000 -8405.5555 -8405.5555 -8482.7925 -8482.7925 298.91547 298.91547 23916.378 23916.378 -471.47233 -471.47233 Loop time of 5.31711 on 1 procs for 1000 steps with 2000 atoms Performance: 16.249 ns/day, 1.477 hours/ns, 188.072 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 | 5.1331 | 5.1331 | 5.1331 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031426 | 0.031426 | 0.031426 | 0.0 | 0.59 Output | 4.5474e-05 | 4.5474e-05 | 4.5474e-05 | 0.0 | 0.00 Modify | 0.1358 | 0.1358 | 0.1358 | 0.0 | 2.55 Other | | 0.01677 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132242.0 ave 132242 max 132242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132242 Ave neighs/atom = 66.121000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875711746064, Press = -0.467577477752941 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8405.5555 -8405.5555 -8482.7925 -8482.7925 298.91547 298.91547 23916.378 23916.378 -471.47233 -471.47233 105000 -8407.8083 -8407.8083 -8482.5072 -8482.5072 289.0926 289.0926 23921.811 23921.811 -821.94655 -821.94655 Loop time of 5.31851 on 1 procs for 1000 steps with 2000 atoms Performance: 16.245 ns/day, 1.477 hours/ns, 188.023 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 | 5.1344 | 5.1344 | 5.1344 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031479 | 0.031479 | 0.031479 | 0.0 | 0.59 Output | 4.2906e-05 | 4.2906e-05 | 4.2906e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 2.55 Other | | 0.01673 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132302.0 ave 132302 max 132302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132302 Ave neighs/atom = 66.151000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.882598822289, Press = -0.592039364673458 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8407.8083 -8407.8083 -8482.5072 -8482.5072 289.0926 289.0926 23921.811 23921.811 -821.94655 -821.94655 106000 -8403.3438 -8403.3438 -8481.2316 -8481.2316 301.43391 301.43391 23953.319 23953.319 -2567.8642 -2567.8642 Loop time of 5.32654 on 1 procs for 1000 steps with 2000 atoms Performance: 16.221 ns/day, 1.480 hours/ns, 187.739 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 | 5.1426 | 5.1426 | 5.1426 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031337 | 0.031337 | 0.031337 | 0.0 | 0.59 Output | 4.727e-05 | 4.727e-05 | 4.727e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 2.55 Other | | 0.01679 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132212.0 ave 132212 max 132212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132212 Ave neighs/atom = 66.106000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.905897370718, Press = -0.902868717548933 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8403.3438 -8403.3438 -8481.2316 -8481.2316 301.43391 301.43391 23953.319 23953.319 -2567.8642 -2567.8642 107000 -8406.5972 -8406.5972 -8482.2397 -8482.2397 292.74437 292.74437 23944.453 23944.453 -2350.6643 -2350.6643 Loop time of 5.31252 on 1 procs for 1000 steps with 2000 atoms Performance: 16.263 ns/day, 1.476 hours/ns, 188.235 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 | 5.1285 | 5.1285 | 5.1285 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 0.59 Output | 4.6672e-05 | 4.6672e-05 | 4.6672e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 2.56 Other | | 0.01677 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132056.0 ave 132056 max 132056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132056 Ave neighs/atom = 66.028000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.907356603662, Press = -0.737109777808245 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8406.5972 -8406.5972 -8482.2397 -8482.2397 292.74437 292.74437 23944.453 23944.453 -2350.6643 -2350.6643 108000 -8405.4169 -8405.4169 -8482.4618 -8482.4618 298.17167 298.17167 23922.826 23922.826 -922.10672 -922.10672 Loop time of 5.31566 on 1 procs for 1000 steps with 2000 atoms Performance: 16.254 ns/day, 1.477 hours/ns, 188.123 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 | 5.1317 | 5.1317 | 5.1317 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031417 | 0.031417 | 0.031417 | 0.0 | 0.59 Output | 4.3602e-05 | 4.3602e-05 | 4.3602e-05 | 0.0 | 0.00 Modify | 0.13574 | 0.13574 | 0.13574 | 0.0 | 2.55 Other | | 0.01676 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131996.0 ave 131996 max 131996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131996 Ave neighs/atom = 65.998000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.931622667547, Press = -0.348245349791616 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8405.4169 -8405.4169 -8482.4618 -8482.4618 298.17167 298.17167 23922.826 23922.826 -922.10672 -922.10672 109000 -8405.3159 -8405.3159 -8482.6254 -8482.6254 299.19607 299.19607 23919.767 23919.767 -641.42776 -641.42776 Loop time of 5.32196 on 1 procs for 1000 steps with 2000 atoms Performance: 16.235 ns/day, 1.478 hours/ns, 187.901 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 | 5.1381 | 5.1381 | 5.1381 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031369 | 0.031369 | 0.031369 | 0.0 | 0.59 Output | 4.1939e-05 | 4.1939e-05 | 4.1939e-05 | 0.0 | 0.00 Modify | 0.13569 | 0.13569 | 0.13569 | 0.0 | 2.55 Other | | 0.01673 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132132.0 ave 132132 max 132132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132132 Ave neighs/atom = 66.066000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944246060651, Press = -0.221631745625855 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8405.3159 -8405.3159 -8482.6254 -8482.6254 299.19607 299.19607 23919.767 23919.767 -641.42776 -641.42776 110000 -8408.1776 -8408.1776 -8481.6559 -8481.6559 284.36846 284.36846 23912.627 23912.627 -147.97608 -147.97608 Loop time of 5.32689 on 1 procs for 1000 steps with 2000 atoms Performance: 16.220 ns/day, 1.480 hours/ns, 187.727 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 | 5.143 | 5.143 | 5.143 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031389 | 0.031389 | 0.031389 | 0.0 | 0.59 Output | 4.4659e-05 | 4.4659e-05 | 4.4659e-05 | 0.0 | 0.00 Modify | 0.13575 | 0.13575 | 0.13575 | 0.0 | 2.55 Other | | 0.01675 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132264.0 ave 132264 max 132264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132264 Ave neighs/atom = 66.132000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.946650674418, Press = -0.324542689312792 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... U : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8383.7512 -8383.7512 -8468.6596 -8468.6596 328.60441 328.60441 23954.87 23954.87 -90.345842 -90.345842 111000 -8386.7376 -8386.7376 -8472.3353 -8472.3353 331.27189 331.27189 23956.502 23956.502 -817.82693 -817.82693 Loop time of 5.37416 on 1 procs for 1000 steps with 2000 atoms Performance: 16.077 ns/day, 1.493 hours/ns, 186.075 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 | 5.1883 | 5.1883 | 5.1883 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031714 | 0.031714 | 0.031714 | 0.0 | 0.59 Output | 4.0691e-05 | 4.0691e-05 | 4.0691e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 2.53 Other | | 0.01808 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132928.0 ave 132928 max 132928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132928 Ave neighs/atom = 66.464000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408578333637, Press = 0.340249514200196 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8386.7376 -8386.7376 -8472.3353 -8472.3353 331.27189 331.27189 23956.502 23956.502 -817.82693 -817.82693 112000 -8387.5292 -8387.5292 -8472.8708 -8472.8708 330.28104 330.28104 23910.738 23910.738 2230.9577 2230.9577 Loop time of 5.36086 on 1 procs for 1000 steps with 2000 atoms Performance: 16.117 ns/day, 1.489 hours/ns, 186.537 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 | 5.1752 | 5.1752 | 5.1752 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031585 | 0.031585 | 0.031585 | 0.0 | 0.59 Output | 4.0753e-05 | 4.0753e-05 | 4.0753e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 2.54 Other | | 0.0181 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132684.0 ave 132684 max 132684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132684 Ave neighs/atom = 66.342000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.410150234563, Press = 0.230524096858325 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8387.5292 -8387.5292 -8472.8708 -8472.8708 330.28104 330.28104 23910.738 23910.738 2230.9577 2230.9577 113000 -8385.8891 -8385.8891 -8472.6817 -8472.6817 335.89622 335.89622 23977.392 23977.392 -2235.0966 -2235.0966 Loop time of 5.36414 on 1 procs for 1000 steps with 2000 atoms Performance: 16.107 ns/day, 1.490 hours/ns, 186.423 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 | 5.1784 | 5.1784 | 5.1784 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031656 | 0.031656 | 0.031656 | 0.0 | 0.59 Output | 4.0266e-05 | 4.0266e-05 | 4.0266e-05 | 0.0 | 0.00 Modify | 0.13603 | 0.13603 | 0.13603 | 0.0 | 2.54 Other | | 0.01806 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133050.0 ave 133050 max 133050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133050 Ave neighs/atom = 66.525000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.390221241453, Press = -0.877540605394501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8385.8891 -8385.8891 -8472.6817 -8472.6817 335.89622 335.89622 23977.392 23977.392 -2235.0966 -2235.0966 114000 -8387.0404 -8387.0404 -8474.5716 -8474.5716 338.7549 338.7549 23962.697 23962.697 -1586.79 -1586.79 Loop time of 5.35804 on 1 procs for 1000 steps with 2000 atoms Performance: 16.125 ns/day, 1.488 hours/ns, 186.635 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 | 5.1724 | 5.1724 | 5.1724 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031593 | 0.031593 | 0.031593 | 0.0 | 0.59 Output | 4.1459e-05 | 4.1459e-05 | 4.1459e-05 | 0.0 | 0.00 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 2.54 Other | | 0.01804 | | | 0.34 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132316.0 ave 132316 max 13231624.0 ave 132524 max 132524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132524 Ave neighs/atom = 66.262000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.954238520573, Press = -0.512868016654501 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8403.2383 -8403.2383 -8482.0508 -8482.0508 305.0126 305.0126 23893.296 23893.296 1303.875 1303.875 115000 -8407.6086 -8407.6086 -8482.3108 -8482.3108 289.1053 289.1053 23898.412 23898.412 714.65304 714.65304 Loop time of 5.32927 on 1 procs for 1000 steps with 2000 atoms Performance: 16.212 ns/day, 1.480 hours/ns, 187.643 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 | 5.1446 | 5.1446 | 5.1446 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031566 | 0.031566 | 0.031566 | 0.0 | 0.59 Output | 6.1704e-05 | 6.1704e-05 | 6.1704e-05 | 0.0 | 0.00 Modify | 0.13631 | 0.13631 | 0.13631 | 0.0 | 2.56 Other | | 0.01677 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132416.0 ave 132416 max 132416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132416 Ave neighs/atom = 66.208000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.97795801153, Press = -0.356888110111426 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8407.6086 -8407.6086 -8482.3108 -8482.3108 289.1053 289.1053 23898.412 23898.412 714.65304 714.65304 116000 -8401.9073 -8401.9073 -8481.4063 -8481.4063 307.66939 307.66939 23909.304 23909.304 465.74805 465.74805 Loop time of 5.32829 on 1 procs for 1000 steps with 2000 atoms Performance: 16.215 ns/day, 1.480 hours/ns, 187.677 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 | 5.1441 | 5.1441 | 5.1441 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031458 | 0.031458 | 0.031458 | 0.0 | 0.59 Output | 6.1017e-05 | 6.1017e-05 | 6.1017e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 2.55 Other | | 0.01673 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132278.0 ave 132278 max 132278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132278 Ave neighs/atom = 66.139000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.997953202844, Press = -0.210700421639972 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8401.9073 -8401.9073 -8481.4063 -8481.4063 307.66939 307.66939 23909.304 23909.304 465.74805 465.74805 117000 -8407.8435 -8407.8435 -8482.3603 -8482.3603 288.38749 288.38749 23897.123 23897.123 882.48611 882.48611 Loop time of 5.33211 on 1 procs for 1000 steps with 2000 atoms Performance: 16.204 ns/day, 1.481 hours/ns, 187.543 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 | 5.1475 | 5.1475 | 5.1475 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0315 | 0.0315 | 0.0315 | 0.0 | 0.59 Output | 6.1182e-05 | 6.1182e-05 | 6.1182e-05 | 0.0 | 0.00 Modify | 0.13626 | 0.13626 | 0.13626 | 0.0 | 2.56 Other | | 0.01675 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132316.0 ave 132316 max 132316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132316 Ave neighs/atom = 66.158000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.011109497937, Press = -0.2793287376515 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8407.8435 -8407.8435 -8482.3603 -8482.3603 288.38749 288.38749 23897.123 23897.123 882.48611 882.48611 118000 -8405.6232 -8405.6232 -8481.8131 -8481.8131 294.86305 294.86305 23908.421 23908.421 184.8997 184.8997 Loop time of 5.3357 on 1 procs for 1000 steps with 2000 atoms Performance: 16.193 ns/day, 1.482 hours/ns, 187.417 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 | 5.1509 | 5.1509 | 5.1509 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031457 | 0.031457 | 0.031457 | 0.0 | 0.59 Output | 8.6816e-05 | 8.6816e-05 | 8.6816e-05 | 0.0 | 0.00 Modify | 0.13641 | 0.13641 | 0.13641 | 0.0 | 2.56 Other | | 0.01684 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132256.0 ave 132256 max 132256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132256 Ave neighs/atom = 66.128000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007591867334, Press = -0.356087203570958 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8405.6232 -8405.6232 -8481.8131 -8481.8131 294.86305 294.86305 23908.421 23908.421 184.8997 184.8997 119000 -8409.208 -8409.208 -8483.2768 -8483.2768 286.65384 286.65384 23914.799 23914.799 -659.71071 -659.71071 Loop time of 5.32811 on 1 procs for 1000 steps with 2000 atoms Performance: 16.216 ns/day, 1.480 hours/ns, 187.684 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 | 5.1436 | 5.1436 | 5.1436 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031509 | 0.031509 | 0.031509 | 0.0 | 0.59 Output | 6.1026e-05 | 6.1026e-05 | 6.1026e-05 | 0.0 | 0.00 Modify | 0.1361 | 0.1361 | 0.1361 | 0.0 | 2.55 Other | | 0.01684 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132268.0 ave 132268 max 132268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132268 Ave neighs/atom = 66.134000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.992353816986, Press = -0.377431539842606 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8409.208 -8409.208 -8483.2768 -8483.2768 286.65384 286.65384 23914.799 23914.799 -659.71071 -659.71071 120000 -8405.4855 -8405.4855 -8482.3409 -8482.3409 297.43835 297.43835 23913.012 23913.012 -230.01782 -230.01782 Loop time of 5.32392 on 1 procs for 1000 steps with 2000 atoms Performance: 16.229 ns/day, 1.479 hours/ns, 187.831 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 | 5.1391 | 5.1391 | 5.1391 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031616 | 0.031616 | 0.031616 | 0.0 | 0.59 Output | 6.0565e-05 | 6.0565e-05 | 6.0565e-05 | 0.0 | 0.00 Modify | 0.13635 | 0.13635 | 0.13635 | 0.0 | 2.56 Other | | 0.01682 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132094.0 ave 132094 max 132094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132094 Ave neighs/atom = 66.047000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005003990753, Press = -0.60680616744148 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8405.4855 -8405.4855 -8482.3409 -8482.3409 297.43835 297.43835 23913.012 23913.012 -230.01782 -230.01782 121000 -8405.6228 -8405.6228 -8482.1063 -8482.1063 295.99926 295.99926 23916.083 23916.083 -273.25844 -273.25844 Loop time of 5.32812 on 1 procs for 1000 steps with 2000 atoms Performance: 16.216 ns/day, 1.480 hours/ns, 187.683 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 | 5.1436 | 5.1436 | 5.1436 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031444 | 0.031444 | 0.031444 | 0.0 | 0.59 Output | 5.8985e-05 | 5.8985e-05 | 5.8985e-05 | 0.0 | 0.00 Modify | 0.13628 | 0.13628 | 0.13628 | 0.0 | 2.56 Other | | 0.01675 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132410.0 ave 132410 max 132410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132410 Ave neighs/atom = 66.205000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005384889154, Press = -0.770739643218044 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8405.6228 -8405.6228 -8482.1063 -8482.1063 295.99926 295.99926 23916.083 23916.083 -273.25844 -273.25844 122000 -8411.2314 -8411.2314 -8485.7541 -8485.7541 288.41051 288.41051 23905.478 23905.478 -394.01335 -394.01335 Loop time of 5.33245 on 1 procs for 1000 steps with 2000 atoms Performance: 16.203 ns/day, 1.481 hours/ns, 187.531 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 | 5.1478 | 5.1478 | 5.1478 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031424 | 0.031424 | 0.031424 | 0.0 | 0.59 Output | 6.1783e-05 | 6.1783e-05 | 6.1783e-05 | 0.0 | 0.00 Modify | 0.13639 | 0.13639 | 0.13639 | 0.0 | 2.56 Other | | 0.01681 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132220.0 ave 132220 max 132220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132220 Ave neighs/atom = 66.110000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.996414036366, Press = -0.78338064332046 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8411.2314 -8411.2314 -8485.7541 -8485.7541 288.41051 288.41051 23905.478 23905.478 -394.01335 -394.01335 123000 -8404.3918 -8404.3918 -8481.8043 -8481.8043 299.59428 299.59428 23913.312 23913.312 -67.375277 -67.375277 Loop time of 5.33205 on 1 procs for 1000 steps with 2000 atoms Performance: 16.204 ns/day, 1.481 hours/ns, 187.545 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 | 5.1476 | 5.1476 | 5.1476 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031382 | 0.031382 | 0.031382 | 0.0 | 0.59 Output | 6.5194e-05 | 6.5194e-05 | 6.5194e-05 | 0.0 | 0.00 Modify | 0.13619 | 0.13619 | 0.13619 | 0.0 | 2.55 Other | | 0.01677 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131900.0 ave 131900 max 131900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131900 Ave neighs/atom = 65.950000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.988305800088, Press = -0.734340421702331 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8404.3918 -8404.3918 -8481.8043 -8481.8043 299.59428 299.59428 23913.312 23913.312 -67.375277 -67.375277 124000 -8409.7346 -8409.7346 -8484.2143 -8484.2143 288.24393 288.24393 23909.812 23909.812 -364.03271 -364.03271 Loop time of 5.337 on 1 procs for 1000 steps with 2000 atoms Performance: 16.189 ns/day, 1.483 hours/ns, 187.371 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1528 | 5.1528 | 5.1528 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031537 | 0.031537 | 0.031537 | 0.0 | 0.59 Output | 5.9872e-05 | 5.9872e-05 | 5.9872e-05 | 0.0 | 0.00 Modify | 0.1358 | 0.1358 | 0.1358 | 0.0 | 2.54 Other | | 0.01683 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132152.0 ave 132152 max 132152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132152 Ave neighs/atom = 66.076000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.984865539964, Press = -0.311755625459872 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8409.7346 -8409.7346 -8484.2143 -8484.2143 288.24393 288.24393 23909.812 23909.812 -364.03271 -364.03271 125000 -8404.9002 -8404.9002 -8481.7055 -8481.7055 297.24445 297.24445 23918.383 23918.383 -490.19937 -490.19937 Loop time of 5.33439 on 1 procs for 1000 steps with 2000 atoms Performance: 16.197 ns/day, 1.482 hours/ns, 187.463 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 | 5.1503 | 5.1503 | 5.1503 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031502 | 0.031502 | 0.031502 | 0.0 | 0.59 Output | 4.3626e-05 | 4.3626e-05 | 4.3626e-05 | 0.0 | 0.00 Modify | 0.13582 | 0.13582 | 0.13582 | 0.0 | 2.55 Other | | 0.01677 | | | 0.31 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132112.0 ave 132112 max 132112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132112 Ave neighs/atom = 66.056000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.968441465436, Press = -0.217984010015574 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8404.9002 -8404.9002 -8481.7055 -8481.7055 297.24445 297.24445 23918.383 23918.383 -490.19937 -490.19937 126000 -8406.5768 -8406.5768 -8483.171 -8483.171 296.42753 296.42753 23918.577 23918.577 -630.25511 -630.25511 Loop time of 5.33918 on 1 procs for 1000 steps with 2000 atoms Performance: 16.182 ns/day, 1.483 hours/ns, 187.295 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 | 5.1541 | 5.1541 | 5.1541 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031441 | 0.031441 | 0.031441 | 0.0 | 0.59 Output | 6.1329e-05 | 6.1329e-05 | 6.1329e-05 | 0.0 | 0.00 Modify | 0.13665 | 0.13665 | 0.13665 | 0.0 | 2.56 Other | | 0.01696 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132214.0 ave 132214 max 132214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132214 Ave neighs/atom = 66.107000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.957451307463, Press = -0.223117019002028 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8406.5768 -8406.5768 -8483.171 -8483.171 296.42753 296.42753 23918.577 23918.577 -630.25511 -630.25511 127000 -8406.2049 -8406.2049 -8484.2608 -8484.2608 302.08455 302.08455 23922.657 23922.657 -1145.7904 -1145.7904 Loop time of 5.33801 on 1 procs for 1000 steps with 2000 atoms Performance: 16.186 ns/day, 1.483 hours/ns, 187.336 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 | 5.1528 | 5.1528 | 5.1528 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031584 | 0.031584 | 0.031584 | 0.0 | 0.59 Output | 6.1267e-05 | 6.1267e-05 | 6.1267e-05 | 0.0 | 0.00 Modify | 0.13664 | 0.13664 | 0.13664 | 0.0 | 2.56 Other | | 0.01688 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131966.0 ave 131966 max 131966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131966 Ave neighs/atom = 65.983000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.93712054246, Press = -0.245676719939743 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8406.2049 -8406.2049 -8484.2608 -8484.2608 302.08455 302.08455 23922.657 23922.657 -1145.7904 -1145.7904 128000 -8409.3005 -8409.3005 -8484.3132 -8484.3132 290.30685 290.30685 23929.345 23929.345 -1618.646 -1618.646 Loop time of 5.35202 on 1 procs for 1000 steps with 2000 atoms Performance: 16.143 ns/day, 1.487 hours/ns, 186.845 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 | 5.1659 | 5.1659 | 5.1659 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031679 | 0.031679 | 0.031679 | 0.0 | 0.59 Output | 6.0922e-05 | 6.0922e-05 | 6.0922e-05 | 0.0 | 0.00 Modify | 0.13726 | 0.13726 | 0.13726 | 0.0 | 2.56 Other | | 0.01708 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131920.0 ave 131920 max 131920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131920 Ave neighs/atom = 65.960000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.928465641939, Press = -0.279120525135763 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8409.3005 -8409.3005 -8484.3132 -8484.3132 290.30685 290.30685 23929.345 23929.345 -1618.646 -1618.646 129000 -8406.4258 -8406.4258 -8482.3354 -8482.3354 293.77828 293.77828 23946.375 23946.375 -2395.3096 -2395.3096 Loop time of 5.32762 on 1 procs for 1000 steps with 2000 atoms Performance: 16.217 ns/day, 1.480 hours/ns, 187.701 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 | 5.1425 | 5.1425 | 5.1425 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031578 | 0.031578 | 0.031578 | 0.0 | 0.59 Output | 6.1169e-05 | 6.1169e-05 | 6.1169e-05 | 0.0 | 0.00 Modify | 0.13656 | 0.13656 | 0.13656 | 0.0 | 2.56 Other | | 0.01692 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 131986.0 ave 131986 max 131986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131986 Ave neighs/atom = 65.993000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941126526362, Press = -0.487791457881769 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1615 ghost atom cutoff = 6.1615 binsize = 3.08075, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1615 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8406.4258 -8406.4258 -8482.3354 -8482.3354 293.77828 293.77828 23946.375 23946.375 -2395.3096 -2395.3096 130000 -8404.3058 -8404.3058 -8480.8033 -8480.8033 296.05326 296.05326 23951.018 23951.018 -2506.5783 -2506.5783 Loop time of 5.33601 on 1 procs for 1000 steps with 2000 atoms Performance: 16.192 ns/day, 1.482 hours/ns, 187.406 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 | 5.1499 | 5.1499 | 5.1499 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031717 | 0.031717 | 0.031717 | 0.0 | 0.59 Output | 6.1503e-05 | 6.1503e-05 | 6.1503e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 2.57 Other | | 0.01712 | | | 0.32 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132052.0 ave 132052 max 132052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132052 Ave neighs/atom = 66.026000 Neighbor list builds = 0 Dangerous builds = 0 23910.2340997386 LAMMPS calculation completed