LAMMPS (23 Jun 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 4.1950958 4.1950958 4.1950958 Created orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) 1 by 1 by 1 MPI processor grid Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (41.950958 41.950958 41.950958) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 73828.7742291291 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_329881861557_002#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.326 | 3.326 | 3.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2145.0192 -2145.0192 -2225.9344 -2225.9344 313.15 313.15 73828.774 73828.774 1170.6385 1170.6385 1000 -2050.8334 -2050.8334 -2131.0125 -2131.0125 310.3012 310.3012 77921.564 77921.564 -272.08541 -272.08541 Loop time of 108.516 on 1 procs for 1000 steps with 2000 atoms Performance: 0.796 ns/day, 30.143 hours/ns, 9.215 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 | 107.76 | 107.76 | 107.76 | 0.0 | 99.30 Neigh | 0.19175 | 0.19175 | 0.19175 | 0.0 | 0.18 Comm | 0.087207 | 0.087207 | 0.087207 | 0.0 | 0.08 Output | 0.00029163 | 0.00029163 | 0.00029163 | 0.0 | 0.00 Modify | 0.41648 | 0.41648 | 0.41648 | 0.0 | 0.38 Other | | 0.06016 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2777 ave 2777 max 2777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63326 ave 63326 max 63326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63326 Ave neighs/atom = 31.663 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2050.8334 -2050.8334 -2131.0125 -2131.0125 310.3012 310.3012 77921.564 77921.564 -272.08541 -272.08541 2000 -2057.0877 -2057.0877 -2137.9137 -2137.9137 312.80503 312.80503 77485.571 77485.571 -89.924292 -89.924292 Loop time of 109.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.503 hours/ns, 9.107 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.07 | 109.07 | 109.07 | 0.0 | 99.33 Neigh | 0.19221 | 0.19221 | 0.19221 | 0.0 | 0.18 Comm | 0.084881 | 0.084881 | 0.084881 | 0.0 | 0.08 Output | 0.0002471 | 0.0002471 | 0.0002471 | 0.0 | 0.00 Modify | 0.40193 | 0.40193 | 0.40193 | 0.0 | 0.37 Other | | 0.05941 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2849 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63018 ave 63018 max 63018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63018 Ave neighs/atom = 31.509 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2057.0877 -2057.0877 -2137.9137 -2137.9137 312.80503 312.80503 77485.571 77485.571 -89.924292 -89.924292 3000 -2056.753 -2056.753 -2136.1822 -2136.1822 307.39914 307.39914 77364.336 77364.336 261.61191 261.61191 Loop time of 110.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.785 ns/day, 30.578 hours/ns, 9.084 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.33 | 109.33 | 109.33 | 0.0 | 99.32 Neigh | 0.19151 | 0.19151 | 0.19151 | 0.0 | 0.17 Comm | 0.086453 | 0.086453 | 0.086453 | 0.0 | 0.08 Output | 0.00020638 | 0.00020638 | 0.00020638 | 0.0 | 0.00 Modify | 0.41335 | 0.41335 | 0.41335 | 0.0 | 0.38 Other | | 0.06104 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62952 ave 62952 max 62952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62952 Ave neighs/atom = 31.476 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2056.753 -2056.753 -2136.1822 -2136.1822 307.39914 307.39914 77364.336 77364.336 261.61191 261.61191 4000 -2054.6303 -2054.6303 -2137.2731 -2137.2731 319.83609 319.83609 77703.235 77703.235 -339.61705 -339.61705 Loop time of 110.177 on 1 procs for 1000 steps with 2000 atoms Performance: 0.784 ns/day, 30.605 hours/ns, 9.076 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.41 | 109.41 | 109.41 | 0.0 | 99.30 Neigh | 0.20805 | 0.20805 | 0.20805 | 0.0 | 0.19 Comm | 0.086702 | 0.086702 | 0.086702 | 0.0 | 0.08 Output | 0.00020732 | 0.00020732 | 0.00020732 | 0.0 | 0.00 Modify | 0.41383 | 0.41383 | 0.41383 | 0.0 | 0.38 Other | | 0.06106 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2852 ave 2852 max 2852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62610 ave 62610 max 62610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62610 Ave neighs/atom = 31.305 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 0, Press = 0 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2054.6303 -2054.6303 -2137.2731 -2137.2731 319.83609 319.83609 77703.235 77703.235 -339.61705 -339.61705 5000 -2056.6301 -2056.6301 -2138.2039 -2138.2039 315.69908 315.69908 77443.502 77443.502 -30.104083 -30.104083 Loop time of 110.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.781 ns/day, 30.731 hours/ns, 9.039 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.86 | 109.86 | 109.86 | 0.0 | 99.31 Neigh | 0.19296 | 0.19296 | 0.19296 | 0.0 | 0.17 Comm | 0.087495 | 0.087495 | 0.087495 | 0.0 | 0.08 Output | 0.0001667 | 0.0001667 | 0.0001667 | 0.0 | 0.00 Modify | 0.42576 | 0.42576 | 0.42576 | 0.0 | 0.38 Other | | 0.06135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2827 ave 2827 max 2827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62904 ave 62904 max 62904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62904 Ave neighs/atom = 31.452 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 314.13021932585, Press = -49.8444455514309 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2056.6301 -2056.6301 -2138.2039 -2138.2039 315.69908 315.69908 77443.502 77443.502 -30.104083 -30.104083 6000 -2052.772 -2052.772 -2135.2813 -2135.2813 319.31981 319.31981 77461.471 77461.471 149.77693 149.77693 Loop time of 111.285 on 1 procs for 1000 steps with 2000 atoms Performance: 0.776 ns/day, 30.912 hours/ns, 8.986 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 | 110.49 | 110.49 | 110.49 | 0.0 | 99.29 Neigh | 0.19507 | 0.19507 | 0.19507 | 0.0 | 0.18 Comm | 0.087362 | 0.087362 | 0.087362 | 0.0 | 0.08 Output | 0.0002294 | 0.0002294 | 0.0002294 | 0.0 | 0.00 Modify | 0.44601 | 0.44601 | 0.44601 | 0.0 | 0.40 Other | | 0.0615 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63148 ave 63148 max 63148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63148 Ave neighs/atom = 31.574 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.631494114194, Press = -1.61155146557676 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2052.772 -2052.772 -2135.2813 -2135.2813 319.31981 319.31981 77461.471 77461.471 149.77693 149.77693 7000 -2055.6245 -2055.6245 -2136.5229 -2136.5229 313.08506 313.08506 77945.031 77945.031 -459.95299 -459.95299 Loop time of 104.144 on 1 procs for 100steps with 2000 atoms Performance: 0.774 ns/day, 31.006 hours/ns, 8.959 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.81 | 110.81 | 110.81 | 0.0 | 99.27 Neigh | 0.21137 | 0.21137 | 0.21137 | 0.0 | 0.19 Comm | 0.088926 | 0.088926 | 0.088926 | 0.0 | 0.08 Output | 0.0001684 | 0.0001684 | 0.0001684 | 0.0 | 0.00 Modify | 0.44867 | 0.44867 | 0.44867 | 0.0 | 0.40 Other | | 0.06099 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2819 ave 2819 max 2819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63176 ave 63176 max 63176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63176 Ave neighs/atom = 31.588 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.225625710444, Press = -10.7247392743284 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2045.5585 -2045.5585 -2132.445 -2132.445 336.25997 336.25997 77510.408 77510.408 285.57382 285.57382 8000 -2042.5178 -2042.5178 -2131.6358 -2131.6358 344.89589 344.89589 78035.706 78035.706 -239.8726 -239.8726 Loop time of 111.721 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.034 hours/ns, 8.951 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.91 | 110.91 | 110.91 | 0.0 | 99.28 Neigh | 0.21042 | 0.21042 | 0.21042 | 0.0 | 0.19 Comm | 0.089962 | 0.089962 | 0.089962 | 0.0 | 0.08 Output | 0.00017139 | 0.00017139 | 0.00017139 | 0.0 | 0.00 Modify | 0.44821 | 0.44821 | 0.44821 | 0.0 | 0.40 Other | | 0.0612 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63002 ave 63002 max 63002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63002 Ave neighs/atom = 31.501 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.898651772825, Press = -3.59829441651615 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2042.5178 -2042.5178 -2131.6358 -2131.6358 344.89589 344.89589 78035.706 78035.706 -239.8726 -239.8726 9000 -2043.8031 -2043.8031 -2130.3328 -2130.3328 334.87879 334.87879 78195.075 78195.075 -447.21988 -447.21988 Loop time of 111.863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.073 hours/ns, 8.940 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.06 | 111.06 | 111.06 | 0.0 | 99.28 Neigh | 0.20932 | 0.20932 | 0.20932 | 0.0 | 0.19 Comm | 0.089811 | 0.089811 | 0.089811 | 0.0 | 0.08 Output | 0.00017444 | 0.00017444 | 0.00017444 | 0.0 | 0.00 Modify | 0.44247 | 0.44247 | 0.44247 | 0.0 | 0.40 Other | | 0.06062 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62566 ave 62566 max 62566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62566 Ave neighs/atom = 31.283 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.207511246882, Press = -11.0332811487169 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2043.8031 -2043.8031 -2130.3328 -2130.3328 334.87879 334.87879 78195.075 78195.075 -447.21988 -447.21988 10000 -2039.9497 -2039.9497 -2127.9971 -2127.9971 340.75271 340.75271 77565.853 77565.853 364.10638 364.10638 Loop time of 111.656 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.016 hours/ns, 8.956 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.85 | 110.85 | 110.85 | 0.0 | 99.28 Neigh | 0.20982 | 0.20982 | 0.20982 | 0.0 | 0.19 Comm | 0.088856 | 0.088856 | 0.088856 | 0.0 | 0.08 Output | 0.00021946 | 0.00021946 | 0.00021946 | 0.0 | 0.00 Modify | 0.44692 | 0.44692 | 0.44692 | 0.0 | 0.40 Other | | 0.06065 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2837 ave 2837 max 2837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63022 ave 63022 max 63022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63022 Ave neighs/atom = 31.511 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.255144305086, Press = -5.66384370168198 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2039.9497 -2039.9497 -2127.9971 -2127.9971 340.75271 340.75271 77565.853 77565.853 364.10638 364.10638 11000 -2045.8313 -2045.8313 -2130.7324 -2130.7324 328.57612 328.57612 77709.232 77709.232 62.603488 62.603488 Loop time of 97.5685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.886 ns/day, 27.102 hours/ns, 10.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.882 | 96.882 | 96.882 | 0.0 | 99.30 Neigh | 0.19365 | 0.19365 | 0.19365 | 0.0 | 0.20 Comm | 0.078031 | 0.078031 | 0.078031 | 0.0 | 0.08 Output | 0.00019772 | 0.00019772 | 0.00019772 | 0.0 | 0.00 Modify | 0.36142 | 0.36142 | 0.36142 | 0.0 | 0.37 Other | | 0.05336 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2815 ave 2815 max 2815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63030 ave 63030 max 63030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63030 Ave neighs/atom = 31.515 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.093159542324, Press = -3.12427161120701 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2045.8313 -2045.8313 -2130.7324 -2130.7324 328.57612 328.57612 77709.232 77709.232 62.603488 62.603488 12000 -2046.6259 -2046.6259 -2131.7205 -2131.7205 329.325 329.325 77905.939 77905.939 -67.811025 -67.811025 Loop time of 96.2927 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.748 hours/ns, 10.385 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.615 | 95.615 | 95.615 | 0.0 | 99.30 Neigh | 0.19294 | 0.19294 | 0.19294 | 0.0 | 0.20 Comm | 0.077237 | 0.077237 | 0.077237 | 0.0 | 0.08 Output | 0.00016555 | 0.00016555 | 0.00016555 | 0.0 | 0.00 Modify | 0.35337 | 0.35337 | 0.35337 | 0.0 | 0.37 Other | | 0.05373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2805 ave 2805 max 2805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63174 ave 63174 max 63174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63174 Ave neighs/atom = 31.587 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 332.988826840241, Press = -1.71016892635482 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2046.6259 -2046.6259 -2131.7205 -2131.7205 329.325 329.325 77905.939 77905.939 -67.811025 -67.811025 13000 -2041.4059 -2041.4059 -2128.6731 -2128.6731 337.73331 337.73331 78144.551 78144.551 -364.39969 -364.39969 Loop time of 96.2952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.749 hours/ns, 10.385 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.618 | 95.618 | 95.618 | 0.0 | 99.30 Neigh | 0.19264 | 0.19264 | 0.19264 | 0.0 | 0.20 Comm | 0.076719 | 0.076719 | 0.076719 | 0.0 | 0.08 Output | 0.00016725 | 0.00016725 | 0.00016725 | 0.0 | 0.00 Modify | 0.35399 | 0.35399 | 0.35399 | 0.0 | 0.37 Other | | 0.05361 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62588 ave 62588 max 62588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62588 Ave neighs/atom = 31.294 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.336379745755, Press = -4.122743534949 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2041.4059 -2041.4059 -2128.6731 -2128.6731 337.73331 337.73331 78144.551 78144.551 -364.39969 -364.39969 14000 -2046.0089 -2046.0089 -2132.4544 -2132.4544 334.55299 334.55299 77904.714 77904.714 -239.375 -239.375 Loop time of 96.5511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.895 ns/day, 26.820 hours/ns, 10.357 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.887 | 95.887 | 95.887 | 0.0 | 99.31 Neigh | 0.1791 | 0.1791 | 0.1791 | 0.0 | 0.19 Comm | 0.076866 | 0.076866 | 0.076866 | 0.0 | 0.08 Output | 0.00016838 | 0.00016838 | 0.00016838 | 0.0 | 0.00 Modify | 0.35485 | 0.35485 | 0.35485 | 0.0 | 0.37 Other | | 0.05348 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2795 ave 2795 max 2795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62700 ave 62700 max 62700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62700 Ave neighs/atom = 31.35 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 333.362869775498, Press = -5.13521880436242 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2046.0089 -2046.0089 -2132.4544 -2132.4544 334.55299 334.55299 77904.714 77904.714 -239.375 -239.375 15000 -2047.1795 -2047.1795 -2132.0706 -2132.0706 328.53733 328.53733 77567.554 77567.554 193.98855 193.98855 Loop time of 97.0532 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.959 hours/ns, 10.304 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.371 | 96.371 | 96.371 | 0.0 | 99.30 Neigh | 0.19388 | 0.19388 | 0.19388 | 0.0 | 0.20 Comm | 0.078376 | 0.078376 | 0.078376 | 0.0 | 0.08 Output | 0.00019943 | 0.00019943 | 0.00019943 | 0.0 | 0.00 Modify | 0.35624 | 0.35624 | 0.35624 | 0.0 | 0.37 Other | | 0.05319 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63166 ave 63166 max 63166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63166 Ave neighs/atom = 31.583 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.41456308045, Press = -2.05184597640267 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2047.1795 -2047.1795 -2132.0706 -2132.0706 328.53733 328.53733 77567.554 77567.554 193.98855 193.98855 16000 -2044.9714 -2044.9714 -2132.0645 -2132.0645 337.05934 337.05934 77808.05 77808.05 -75.650013 -75.650013 Loop time of 96.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.942 hours/ns, 10.310 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.324 | 96.324 | 96.324 | 0.0 | 99.31 Neigh | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.19 Comm | 0.078207 | 0.078207 | 0.078207 | 0.0 | 0.08 Output | 0.00016889 | 0.00016889 | 0.00016889 | 0.0 | 0.00 Modify | 0.35628 | 0.35628 | 0.35628 | 0.0 | 0.37 Other | | 0.05295 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2848 ave 2848 max 2848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62970 ave 62970 max 62970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62970 Ave neighs/atom = 31.485 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 333.389296232162, Press = -2.93884334216182 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2044.9714 -2044.9714 -2132.0645 -2132.0645 337.05934 337.05934 77808.05 77808.05 -75.650013 -75.650013 17000 -2045.9675 -2045.9675 -2131.3528 -2131.3528 330.45024 330.45024 77531.435 77531.435 242.9166 242.9166 Loop time of 97.0267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.952 hours/ns, 10.306 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.346 | 96.346 | 96.346 | 0.0 | 99.30 Neigh | 0.19385 | 0.19385 | 0.19385 | 0.0 | 0.20 Comm | 0.078318 | 0.078318 | 0.078318 | 0.0 | 0.08 Output | 0.00016716 | 0.00016716 | 0.00016716 | 0.0 | 0.00 Modify | 0.35581 | 0.35581 | 0.35581 | 0.0 | 0.37 Other | | 0.05304 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63328 ave 63328 max 63328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63328 Ave neighs/atom = 31.664 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.193570307538, Press = -2.18500823722848 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2045.9675 -2045.9675 -2131.3528 -2131.3528 330.45024 330.45024 77531.435 77531.435 242.9166 242.9166 18000 -2045.1154 -2045.1154 -2131.998 -2131.998 336.24457 336.24457 77839.373 77839.373 -97.188744 -97.188744 Loop time of 96.971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.936 hours/ns, 10.312 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.29 | 96.29 | 96.29 | 0.0 | 99.30 Neigh | 0.19357 | 0.19357 | 0.19357 | 0.0 | 0.20 Comm | 0.079146 | 0.079146 | 0.079146 | 0.0 | 0.08 Output | 0.00022317 | 0.00022317 | 0.00022317 | 0.0 | 0.00 Modify | 0.35494 | 0.35494 | 0.35494 | 0.0 | 0.37 Other | | 0.05277 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62928 ave 62928 max 62928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62928 Ave neighs/atom = 31.464 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.250551401989, Press = -1.07493257172302 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2045.1154 -2045.1154 -2131.998 -2131.998 336.24457 336.24457 77839.373 77839.373 -97.188744 -97.188744 19000 -2047.0952 -2047.0952 -2131.7493 -2131.7493 327.61991 327.61991 77799.395 77799.395 -193.29333 -193.29333 Loop time of 96.8833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.912 hours/ns, 10.322 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.203 | 96.203 | 96.203 | 0.0 | 99.30 Neigh | 0.1937 | 0.1937 | 0.1937 | 0.0 | 0.20 Comm | 0.078351 | 0.078351 | 0.078351 | 0.0 | 0.08 Output | 0.00016942 | 0.00016942 | 0.00016942 | 0.0 | 0.00 Modify | 0.35546 | 0.35546 | 0.35546 | 0.0 | 0.37 Other | | 0.05294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2835 ave 2835 max 2835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62706 ave 62706 max 62706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62706 Ave neighs/atom = 31.353 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.278109857537, Press = -1.23504806985276 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2047.0952 -2047.0952 -2131.7493 -2131.7493 327.61991 327.61991 77799.395 77799.395 -193.29333 -193.29333 20000 -2045.7602 -2045.7602 -2129.4967 -2129.4967 324.0691 324.0691 77656.383 77656.383 118.63304 118.63304 Loop time of 96.8877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.913 hours/ns, 10.321 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.205 | 96.205 | 96.205 | 0.0 | 99.30 Neigh | 0.1939 | 0.1939 | 0.1939 | 0.0 | 0.20 Comm | 0.078241 | 0.078241 | 0.078241 | 0.0 | 0.08 Output | 0.00016855 | 0.00016855 | 0.00016855 | 0.0 | 0.00 Modify | 0.35728 | 0.35728 | 0.35728 | 0.0 | 0.37 Other | | 0.05294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2812 ave 2812 max 2812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62982 ave 62982 max 62982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62982 Ave neighs/atom = 31.491 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 333.398566456723, Press = -3.10941438143244 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2078.2838 -2078.2838 -2149.3328 -2149.3328 274.96697 274.96697 76854.677 76854.677 73.991926 73.991926 21000 -2076.3671 -2076.3671 -2146.4656 -2146.4656 271.28842 271.28842 77402.048 77402.048 -465.45983 -465.45983 Loop time of 112.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.771 ns/day, 31.134 hours/ns, 8.922 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.3 | 111.3 | 111.3 | 0.0 | 99.30 Neigh | 0.18194 | 0.18194 | 0.18194 | 0.0 | 0.16 Comm | 0.090136 | 0.090136 | 0.090136 | 0.0 | 0.08 Output | 0.00022094 | 0.00022094 | 0.00022094 | 0.0 | 0.00 Modify | 0.45017 | 0.45017 | 0.45017 | 0.0 | 0.40 Other | | 0.0609 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2875 ave 2875 max 2875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62114 ave 62114 max 62114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62114 Ave neighs/atom = 31.057 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.472420336724, Press = -1.42921140074478 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2076.3671 -2076.3671 -2146.4656 -2146.4656 271.28842 271.28842 77402.048 77402.048 -465.45983 -465.45983 22000 -2077.5389 -2077.5389 -2149.9306 -2149.9306 280.16332 280.16332 76631.341 76631.341 294.92686 294.92686 Loop time of 98.533 on 1 procs for 1000 steps with 2000 atoms Performance: 0.877 ns/day, 27.370 hours/ns, 10.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.848 | 97.848 | 97.848 | 0.0 | 99.30 Neigh | 0.18192 | 0.18192 | 0.18192 | 0.0 | 0.18 Comm | 0.079169 | 0.079169 | 0.079169 | 0.0 | 0.08 Output | 0.00021619 | 0.00021619 | 0.00021619 | 0.0 | 0.00 Modify | 0.36845 | 0.36845 | 0.36845 | 0.0 | 0.37 Other | | 0.05523 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2846 ave 2846 max 2846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63446 ave 63446 max 63446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63446 Ave neighs/atom = 31.723 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.516497772522, Press = 1.39729287483308 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2077.5389 -2077.5389 -2149.9306 -2149.9306 280.16332 280.16332 76631.341 76631.341 294.92686 294.92686 23000 -2080.109 -2080.109 -2150.6489 -2150.6489 272.99667 272.99667 77042.175 77042.175 -113.27842 -113.27842 Loop time of 111.703 on 1 procs for 1000 steps with 2000 atoms Performance: 0.773 ns/day, 31.029 hours/ns, 8.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.91 | 110.91 | 110.91 | 0.0 | 99.29 Neigh | 0.19477 | 0.19477 | 0.19477 | 0.0 | 0.17 Comm | 0.090055 | 0.090055 | 0.090055 | 0.0 | 0.08 Output | 0.00016831 | 0.00016831 | 0.00016831 | 0.0 | 0.00 Modify | 0.44889 | 0.44889 | 0.44889 | 0.0 | 0.40 Other | | 0.06074 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62662 ave 62662 max 62662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62662 Ave neighs/atom = 31.331 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.439313873598, Press = -0.637784447924352 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2080.109 -2080.109 -2150.6489 -2150.6489 272.99667 272.99667 77042.175 77042.175 -113.27842 -113.27842 24000 -2079.0422 -2079.0422 -2150.4099 -2150.4099 276.20019 276.20019 76846.046 76846.046 57.666121 57.666121 Loop time of 111.49 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.970 hours/ns, 8.969 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.71 | 110.71 | 110.71 | 0.0 | 99.30 Neigh | 0.1795 | 0.1795 | 0.1795 | 0.0 | 0.16 Comm | 0.089948 | 0.089948 | 0.089948 | 0.0 | 0.08 Output | 0.00017199 | 0.00017199 | 0.00017199 | 0.0 | 0.00 Modify | 0.44799 | 0.44799 | 0.44799 | 0.0 | 0.40 Other | | 0.06171 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2898 ave 2898 max 2898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62968 ave 62968 max 62968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62968 Ave neighs/atom = 31.484 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.287027204174, Press = 0.39702554454954 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2079.0422 -2079.0422 -2150.4099 -2150.4099 276.20019 276.20019 76846.046 76846.046 57.666121 57.666121 25000 -2080.2841 -2080.2841 -2150.8042 -2150.8042 272.91998 272.91998 76792.463 76792.463 176.18203 176.18203 Loop time of 111.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.775 ns/day, 30.968 hours/ns, 8.970 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 | 110.7 | 110.7 | 110.7 | 0.0 | 99.30 Neigh | 0.181 | 0.181 | 0.181 | 0.0 | 0.16 Comm | 0.089624 | 0.089624 | 0.089624 | 0.0 | 0.08 Output | 0.00025569 | 0.00025569 | 0.00025569 | 0.0 | 0.00 Modify | 0.44913 | 0.44913 | 0.44913 | 0.0 | 0.40 Other | | 0.06072 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62804 ave 62804 max 62804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62804 Ave neighs/atom = 31.402 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.266208619673, Press = -0.403672906306709 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2080.2841 -2080.2841 -2150.8042 -2150.8042 272.91998 272.91998 76792.463 76792.463 176.18203 176.18203 26000 -2080.7808 -2080.7808 -2149.217 -2149.217 264.85508 264.85508 77377.022 77377.022 -496.07503 -496.07503 Loop time of 110.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.779 ns/day, 30.797 hours/ns, 9.020 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.09 | 110.09 | 110.09 | 0.0 | 99.30 Neigh | 0.1785 | 0.1785 | 0.1785 | 0.0 | 0.16 Comm | 0.089448 | 0.089448 | 0.089448 | 0.0 | 0.08 Output | 0.00021549 | 0.00021549 | 0.00021549 | 0.0 | 0.00 Modify | 0.45178 | 0.45178 | 0.45178 | 0.0 | 0.41 Other | | 0.06115 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2882 ave 2882 max 2882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62564 ave 62564 max 62564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62564 Ave neighs/atom = 31.282 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 273.263502544424, Press = -0.463530808595147 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2080.7808 -2080.7808 -2149.217 -2149.217 264.85508 264.85508 77377.022 77377.022 -496.07503 -496.07503 27000 -2081.9273 -2081.9273 -2152.2259 -2152.2259 272.06273 272.06273 76620.375 76620.375 318.09126 318.09126 Loop time of 110.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.782 ns/day, 30.689 hours/ns, 9.051 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.71 | 109.71 | 109.71 | 0.0 | 99.30 Neigh | 0.19197 | 0.19197 | 0.19197 | 0.0 | 0.17 Comm | 0.087539 | 0.087539 | 0.087539 | 0.0 | 0.08 Output | 0.00022915 | 0.00022915 | 0.00022915 | 0.0 | 0.00 Modify | 0.43514 | 0.43514 | 0.43514 | 0.0 | 0.39 Other | | 0.05958 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2860 ave 2860 max 2860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63124 ave 63124 max 63124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63124 Ave neighs/atom = 31.562 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 273.208252775684, Press = 0.391051430940021 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetupetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2057.5811 -2057.5811 -2137.9387 -2137.9387 310.992 310.992 77648.413 77648.413 -299.68202 -299.68202 28000 -2056.1241 -2056.1241 -2136.9567 -2136.9567 312.83079 312.83079 77173.097 77173.097 389.6784 389.6784 Loop time of 96.9338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.891 ns/day, 26.926 hours/ns, 10.316 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 | 96.266 | 96.266 | 96.266 | 0.0 | 99.31 Neigh | 0.18056 | 0.18056 | 0.18056 | 0.0 | 0.19 Comm | 0.077473 | 0.077473 | 0.077473 | 0.0 | 0.08 Output | 0.00020004 | 0.00020004 | 0.00020004 | 0.0 | 0.00 Modify | 0.35621 | 0.35621 | 0.35621 | 0.0 | 0.37 Other | | 0.05359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2856 ave 2856 max 2856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63232 ave 63232 max 63232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63232 Ave neighs/atom = 31.616 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.247906026081, Press = -0.365819478801188 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2056.1241 -2056.1241 -2136.9567 -2136.9567 312.83079 312.83079 77173.097 77173.097 389.6784 389.6784 29000 -2057.2115 -2057.2115 -2136.9679 -2136.9679 308.66552 308.66552 77404.555 77404.555 -15.433369 -15.433369 Loop time of 96.6545 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.848 hours/ns, 10.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.973 | 95.973 | 95.973 | 0.0 | 99.30 Neigh | 0.1938 | 0.1938 | 0.1938 | 0.0 | 0.20 Comm | 0.077899 | 0.077899 | 0.077899 | 0.0 | 0.08 Output | 0.00019748 | 0.00019748 | 0.00019748 | 0.0 | 0.00 Modify | 0.35626 | 0.35626 | 0.35626 | 0.0 | 0.37 Other | | 0.05309 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2849 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63312 ave 63312 max 63312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63312 Ave neighs/atom = 31.656 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 313.227276822704, Press = 0.574499929318855 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2057.2115 -2057.2115 -2136.9679 -2136.9679 308.66552 308.66552 77404.555 77404.555 -15.433369 -15.433369 30000 -2053.6192 -2053.6192 -2136.3203 -2136.3203 320.06191 320.06191 77634.974 77634.974 -103.26224 -103.26224 Loop time of 96.6846 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.857 hours/ns, 10.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.018 | 96.018 | 96.018 | 0.0 | 99.31 Neigh | 0.1798 | 0.1798 | 0.1798 | 0.0 | 0.19 Comm | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.08 Output | 0.00016836 | 0.00016836 | 0.00016836 | 0.0 | 0.00 Modify | 0.35531 | 0.35531 | 0.35531 | 0.0 | 0.37 Other | | 0.05352 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2849 ave 2849 max 2849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62920 ave 62920 max 62920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62920 Ave neighs/atom = 31.46 Neighbor list builds = 13 Dangerous builds = 0 flag: Temp = 313.294658282949, Press = -0.476042717468407 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2053.6192 -2053.6192 -2136.3203 -2136.3203 320.06191 320.06191 77634.974 77634.974 -103.26224 -103.26224 31000 -2055.1894 -2055.1894 -2137.0551 -2137.0551 316.82865 316.82865 77350.177 77350.177 112.01792 112.01792 Loop time of 96.6354 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.843 hours/ns, 10.348 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.969 | 95.969 | 95.969 | 0.0 | 99.31 Neigh | 0.18028 | 0.18028 | 0.18028 | 0.0 | 0.19 Comm | 0.076145 | 0.076145 | 0.076145 | 0.0 | 0.08 Output | 0.00017216 | 0.00017216 | 0.00017216 | 0.0 | 0.00 Modify | 0.35697 | 0.35697 | 0.35697 | 0.0 | 0.37 Other | | 0.05319 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2866 ave 2866 max 2866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62860 ave 62860 max 62860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62860 Ave neighs/atom = 31.43 Neighbor list builds = 13 Dangerous builds = 0 77509.7969397805 LAMMPS calculation completed