LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_ChenowethVanDuinPersson_2008_CHOV__SM_429148913211_001 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 2.97611 2.97611 2.97611 Created orthogonal box = (0 0 0) to (29.7611 29.7611 29.7611) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000482082 secs Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPMgpLj/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) Initial system volume: 26360.0879100994 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440 | 440 | 440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -257228.55 -11154.486 -259094.5 -11235.401 313.15 313.15 26360.088 26360.088 3235.9085 3278.7843 1000 -255385.58 -11074.567 -257189.95 -11152.812 302.81583 302.81583 26423.929 26423.929 1113.7083 1128.4649 Loop time of 356.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.104 hours/ns, 2.803 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.78 | 298.78 | 298.78 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086103 | 0.086103 | 0.086103 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 57.894 | 57.894 | 57.894 | 0.0 | 16.23 Other | | 0.01883 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 745107 ave 745107 max 745107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745107 Ave neighs/atom = 372.553 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 1000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -255385.58 -11074.567 -257189.95 -11152.812 302.81583 302.81583 26423.929 26423.929 1113.7083 1128.4649 2000 -255291.61 -11070.492 -257210.21 -11153.69 321.98621 321.98621 26445.993 26445.993 -1233.1422 -1249.4813 Loop time of 356.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.097 hours/ns, 2.803 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.15 | 300.15 | 300.15 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075912 | 0.075912 | 0.075912 | 0.0 | 0.02 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 56.493 | 56.493 | 56.493 | 0.0 | 15.84 Other | | 0.03268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746552 ave 746552 max 746552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746552 Ave neighs/atom = 373.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 2000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -255291.61 -11070.492 -257210.21 -11153.69 321.98621 321.98621 26445.993 26445.993 -1233.1422 -1249.4813 3000 -255416.62 -11075.913 -257380.41 -11161.071 329.57073 329.57073 26440.047 26440.047 -858.49097 -869.86598 Loop time of 358.133 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.481 hours/ns, 2.792 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.22 | 300.22 | 300.22 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08788 | 0.08788 | 0.08788 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 57.808 | 57.808 | 57.808 | 0.0 | 16.14 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746593 ave 746593 max 746593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746593 Ave neighs/atom = 373.296 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 3000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -255416.62 -11075.913 -257380.41 -11161.071 329.57073 329.57073 26440.047 26440.047 -858.49097 -869.86598 4000 -255293.37 -11070.568 -257072.33 -11147.711 298.55035 298.55035 26434.996 26434.996 180.93201 183.32936 Loop time of 366.078 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.688 hours/ns, 2.732 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.35 | 307.35 | 307.35 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10673 | 0.10673 | 0.10673 | 0.0 | 0.03 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 58.584 | 58.584 | 58.584 | 0.0 | 16.00 Other | | 0.03278 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746782 ave 746782 max 746782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746782 Ave neighs/atom = 373.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : real Current step : 4000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -255293.37 -11070.568 -257072.33 -11147.711 298.55035 298.55035 26434.996 26434.996 180.93201 183.32936 5000 -255390.83 -11074.795 -257399.72 -11161.908 337.13886 337.13886 26426.677 26426.677 623.37513 631.63485 Loop time of 355.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.840 hours/ns, 2.810 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.53 | 298.53 | 298.53 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12291 | 0.12291 | 0.12291 | 0.0 | 0.03 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 57.153 | 57.153 | 57.153 | 0.0 | 16.06 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746611 ave 746611 max 746611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746611 Ave neighs/atom = 373.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.314217295386, Press = -141.461142274064 Setting up Verlet run ... Unit style : real Current step : 5000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -255390.83 -11074.795 -257399.72 -11161.908 337.13886 337.13886 26426.677 26426.677 623.37513 631.63485 6000 -255393.79 -11074.923 -257099.71 -11148.898 286.29286 286.29286 26424.356 26424.356 996.04664 1009.2443 Loop time of 359.547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.874 hours/ns, 2.781 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.8 | 301.8 | 301.8 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087965 | 0.087965 | 0.087965 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 57.63 | 57.63 | 57.63 | 0.0 | 16.03 Other | | 0.02884 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746816 ave 746816 max 746816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746816 Ave neighs/atom = 373.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.32659425046, Press = 0.684416632040136 Setting up Verlet run ... Unit style : real Current step : 6000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -255393.79 -11074.923 -257099.71 -11148.898 286.29286 286.29286 26424.356 26424.356 996.04664 1009.2443 7000 -255347.33 -11072.908 -257131.59 -11150.281 299.44091 299.44091 26436.641 26436.641 -208.4192 -211.18076 Loop time of 362.69 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.747 hours/ns, 2.757 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.51 | 304.51 | 304.51 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10622 | 0.10622 | 0.10622 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.057 | 58.057 | 58.057 | 0.0 | 16.01 Other | | 0.01935 | | | 0..01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746671 ave 746671 max 746671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746671 Ave neighs/atom = 373.336 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.338990868829, Press = -9.71636967036884 Setting up Verlet run ... Unit style : real Current step : 7000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -255827.94 -11093.749 -257384.4 -11161.244 261.2107 261.2107 26441.221 26441.221 -1763.3619 -1786.7265 8000 -255879.88 -11096.002 -257450.2 -11164.097 263.53694 263.53694 26433.007 26433.007 -974.91275 -987.83034 Loop time of 366.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.781 hours/ns, 2.729 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.81 | 307.81 | 307.81 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 58.507 | 58.507 | 58.507 | 0.0 | 15.97 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746718 ave 746718 max 746718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746718 Ave neighs/atom = 373.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.645011375098, Press = 8.86545503506239 Setting up Verlet run ... Unit style : real Current step : 8000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -255879.88 -11096.002 -257450.2 -11164.097 263.53694 263.53694 26433.007 26433.007 -974.91275 -987.83034 9000 -255825.13 -11093.628 -257461.95 -11164.607 274.69588 274.69588 26394.868 26394.868 3249.1299 3292.1808 Loop time of 360.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.220 hours/ns, 2.772 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.98 | 302.98 | 302.98 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092651 | 0.092651 | 0.092651 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.705 | 57.705 | 57.705 | 0.0 | 15.99 Other | | 0.0191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746778 ave 746778 max 746778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746778 Ave neighs/atom = 373.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.471286476558, Press = 8.04288403423022 Setting up Verlet run ... Unit style : real Current step : 9000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -255825.13 -11093.628 -257461.95 -11164.607 274.69588 274.69588 26394.868 26394.868 3249.1299 3292.1808 10000 -255831.88 -11093.92 -257507 -1113.255 304.26188 304.26188 26410.251 26410.251 1999.1121 2025.6003 Loop time of 366.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.727 hours/ns, 2.731 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.55 | 307.55 | 307.55 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.04 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 58.519 | 58.519 | 58.519 | 0.0 | 15.98 Other | | 0.01901 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746772 ave 746772 max 746772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746772 Ave neighs/atom = 373.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.607180429945, Press = -7.35862498478296 Setting up Verlet run ... Unit style : real Current step : 10000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -255617.78 -11084.636 -257430.77 -11163.255 304.26188 304.26188 26410.251 26410.251 1999.1121 2025.6003 11000 -255538.03 -11081.178 -257393.62 -11161.644 311.41111 311.41111 26445.587 26445.587 -1692.0244 -1714.4437 Loop time of 357.503 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.306 hours/ns, 2.797 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.64 | 299.64 | 299.64 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11526 | 0.11526 | 0.11526 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 57.72 | 57.72 | 57.72 | 0.0 | 16.15 Other | | 0.03189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10646 ave 10646 max 10646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746919 ave 746919 max 746919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746919 Ave neighs/atom = 373.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.859347710008, Press = 8.54252953021421 Setting up Verlet run ... Unit style : real Current step : 11000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -255538.03 -11081.178 -257393.62 -11161.644 311.41111 311.41111 26445.587 26445.587 -1692.0244 -1714.4437 12000 -255626.37 -11085.009 -257317.62 -11158.348 283.83162 283.83162 26417.133 26417.133 1244.329 1260.8163 Loop time of 368.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.234 ns/day, 102.406 hours/ns, 2.713 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.59 | 308.59 | 308.59 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13307 | 0.13307 | 0.13307 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.921 | 59.921 | 59.921 | 0.0 | 16.25 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746797 ave 746797 max 746797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746797 Ave neighs/atom = 373.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.079463195757, Press = -6.77722985025069 Setting up Verlet run ... Unit style : real Current step : 12000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -255626.37 -11085.009 -257317.62 -11158.348 283.83162 283.83162 26417.133 26417.133 1244.329 1260.8163 13000 -255664.28 -11086.653 -257370.49 -11160.641 286.34117 286.34117 26431.908 26431.908 -423.59298 -429.20559 Loop time of 364.267 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.185 hours/ns, 2.745 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.51 | 305.51 | 305.51 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14155 | 0.14155 | 0.14155 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 58.593 | 58.593 | 58.593 | 0.0 | 16.09 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746761 ave 746761 max 746761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746761 Ave neighs/atom = 373.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.119898709819, Press = 3.84364571376825 Setting up Verlet run ... Unit style : real Current step : 13000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -255664.28 -11086.653 -257370.49 -11160.641 286.34117 286.34117 26431.908 26431.908 -423.59298 -429.20559 14000 -255559.91 -11082.127 -257394.47 -11161.681 307.88237 307.88237 26429.488 26429.488 -9.3369945 -9.4607097 Loop time of 357.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.189 hours/ns, 2.800 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.9 | 299.9 | 299.9 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082938 | 0.082938 | 0.082938 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 57.083 | 57.083 | 57.083 | 0.0 | 15.99 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746724 ave 746724 max 746724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746724 Ave neighs/atom = 373.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.012095091795, Press = -1.46462504508174 Setting up Verlet run ... Unit style : real Current step : 14000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -255559.91 -11082.127 -257394.47 -11161.681 307.88237 307.88237 26429.488 26429.488 -9.3369944 -9.4607096 15000 -255600.58 -11083.89 -257335.98 -11159.144 291.24001 291.24001 26427.4.557 26419.557 555.03581 562.39003 Loop time of 367.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.208 hours/ns, 2.718 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.17 | 309.17 | 309.17 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.03 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 58.624 | 58.624 | 58.624 | 0.0 | 15.93 Other | | 0.05035 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746843 ave 746843 max 746843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746843 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.903670793976, Press = -8.52167482799383 Setting up Verlet run ... Unit style : real Current step : 15000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -255817.44 -11093.294 -257449.27 -11164.057 273.85907 273.85907 26419.557 26419.557 555.03581 562.39003 16000 -255899.66 -11096.86 -257525.53 -11167.364 272.85808 272.85808 26455.852 26455.852 -3536.8604 -3583.7238 Loop time of 363.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.844 hours/ns, 2.755 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.48 | 304.48 | 304.48 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099986 | 0.099986 | 0.099986 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.419 | 58.419 | 58.419 | 0.0 | 16.09 Other | | 0.0452 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746950 ave 746950 max 746950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746950 Ave neighs/atom = 373.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.854730547554, Press = -3.95827734800219 Setting up Verlet run ... Unit style : real Current step : 16000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -255899.66 -11096.86 -257525.53 -11167.364 272.85808 272.85808 26455.852 26455.852 -3536.8604 -3583.7238 17000 -255803.99 -11092.711 -257403.63 -11162.078 268.45662 268.45662 26436.539 26436.539 -1263.2986 -1280.0373 Loop time of 365.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.425 hours/ns, 2.739 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.34 | 306.34 | 306.34 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088221 | 0.088221 | 0.088221 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.678 | 58.678 | 58.678 | 0.0 | 16.07 Other | | 0.01937 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746858 ave 746858 max 746858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746858 Ave neighs/atom = 373.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.796000954762, Press = 2.3306410408801 Setting up Verlet run ... Unit style : real Current step : 17000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -255803.99 -11092.711 -257403.63 -11162.078 268.45662 268.45662 26436.539 26436.539 -1263.2986 -1280.0373 18000 -255783.06 -11091.803 -257473.12 -11165.091 283.63189 283.63189 26411.555 26411.555 1460.7706 1480.1258 Loop time of 357.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.428 hours/ns, 2.794 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.96 | 299.96 | 299.96 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086534 | 0.086534 | 0.086534 | 0.0 | 0.02 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 57.878 | 57.878 | 57.878 | 0.0 | 16.17 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746770 ave 746770 max 746770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746770 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.869047157138, Press = 1.1136865976106 Setting up Verlet run ... Unit style : real Current step : 18000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -255783.06 -11091.803 -257473.12 -11165.091 283.63189 283.63189 26411.555 26411.555 1460.7706 1480.1258 19000 -255868.67 -11095.516 -257529.17 -11167.521 278.67053 278.67053 26414.448 26414.448 935.95844 948.35988 Loop time of 370.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.981 hours/ns, 2.697 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.32 | 311.32 | 311.32 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 59.265 | 59.265 | 59.265 | 0.0 | 15.99 Other | | 0.03238 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746833 ave 746833 max 746833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746833 Ave neighs/atom = 373.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.083397908205, Press = -1.659164790807 Setting up Verlet run ... Unit style : real Current step : 19000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -255868.67 -11095.516 -257529.17 -11167.521 278.67053 278.67053 26414.448 26414.448 935.95844 948.35988 20000 -255775.15 -11091.46 -257440.21 -11163.664 279.43711 279.43711 26427.889 26427.889 -264.52296 -268.02789 Loop time of 360.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.219 hours/ns, 2.772 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.07 | 303.07 | 303.07 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.134 | 0.134 | 0.134 | 0.0 | 0.04 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 57.561 | 57.561 | 57.561 | 0.0 | 15.95 Other | | 0.01923 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746714 ave 746714 max 746714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746714 Ave neighs/atom = 373.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.592481178919, Press = -2.39103092282822 Setting up Verlet run ... Unit style : real Current step : 20000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -255383.69 -11074.485 -257126.02 -11150.039 292.40412 292.40412 26431.64 26431.64 219.15108 222.05483 21000 -255366.67 -11073.747 -257284.12 -11156.895 321.79376 321.79376 26426.767 26426.767 689.34435 698.47816 Loop time of 372.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.334 hours/ns, 2.688 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.29 | 312.29 | 312.29 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07804 | 0.07804 | 0.07804 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 59.621 | 59.621 | 59.621 | 0.0 | 16.03 Other | | 0.01885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746643 ave 746643 max 746643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746643 Ave neighs/atom = 373.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.570974661638, Press = -1.16918592003516 Setting up Verlet run ... Unit style : real Current step : 21000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -255366.67 -11073.747 -257284.12 -11156.895 321.79376 321.79376 26426.767 26426.767 689.34435 698.47816 22000 -255356.88 -11073.322 -257197.28 -11153.13 308.86314 308.86314 26427.567 26427.567 657.42546 666.13635 Loop time of 353.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 98.132 hours/ns, 2.831 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.05 | 296.05 | 296.05 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086698 | 0.086698 | 0.086698 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 57.106 | 57.106 | 57.106 | 0.0 | 16.16 Other | | 0.03221 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 0 0 0 0 0 0 0 0 Neighs: 746812 ave 746812 max 746812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746812 Ave neighs/atom = 373.406 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.493719837914, Press = -0.712551981400704 Setting up Verlet run ... Unit style : real Current step : 22000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -255782.04 -11091.759 -257444.55 -11163.852 279.00796 279.00796 26425.668 26425.668 -45.460342 -46.062692 23000 -255860.92 -11095.18 -257491.33 -11165.881 273.6203 273.6203 26418.733 26418.733 481.64991 488.03177 Loop time of 361.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.325 hours/ns, 2.769 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.02 | 303.02 | 303.02 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.019 | 58.019 | 58.019 | 0.0 | 16.06 Other | | 0.01919 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746888 ave 746888 max 746888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746888 Ave neighs/atom = 373.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.547689895795, Press = -0.702951872742435 Setting up Verlet run ... Unit style : real Current step : 23000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -255860.92 -11095.18 -257491.33 -11165.881 273.6203 273.6203 26418.733 26418.733 481.64991 488.03177 24000 -255783.21 -11091.81 -257473.93 -11165.126 283.74266 283.74266 26423.562 26423.562 112.15383 113.63987 Loop time of 364.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.162 hours/ns, 2.746 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.75 | 305.75 | 305.75 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 58.279 | 58.279 | 58.279 | 0.0 | 16.00 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746865 ave 746865 max 746865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746865 Ave neighs/atom = 373.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.643641509297, Press = -1.73875431404537 Setting up Verlet run ... Unit style : real Current step : 24000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -255783.21 -11091.81 -257473.93 -11165.126 283.74266 283.74266 26423.562 26423.562 112.15383 113.63987 25000 -255888.71 -11096.385 -257566.93 -11169.159 281.64369 281.64369 26436.084 26436.084 -1466.8867 -1486.323 Loop time of 363.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.861 hours/ns, 2.754 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.94 | 304.94 | 304.94 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 58.012 | 58.012 | 58.012 | 0.0 | 15.98 Other | | 0.03724 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746895 ave 746895 max 746895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746895 Ave neighs/atom = 373.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.588490803102, Press = -1.70640874247917 Setting up Verlet run ... Unit style : real Current step : 25000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -255888.71 -11096.385 -257566.93 -11169.159 281.64369 281.64369 26436.084 26436.084 -1466.8867 -1486.323 26000 -255811.52 -11093.037 -257413.96 -11162.526 268.92747 268.92747 26439.662 26439.662 -1645.2326 -1667.0319 Loop time of 356.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.115 hours/ns, 2.803 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.48 | 299.48 | 299.48 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095979 | 0.095979 | 0.095979 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.209 | 57.209 | 57.209 | 0.0 | 16.03 Other | | 0.03222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746780 ave 746780 max 746780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746780 Ave neighs/atom = 373.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.485941361232, Press = 0.706774924754181 Setting up Verlet run ... Unit style : real Current step : 26000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -255811.52 -11093.037 -257413.96 -11162.526 268.92747 268.92747 26439.662 26439.662 -1645.2326 -1667.0319 27000 -255904.5 -11097.069 -257464.95 -11164.737 261.88059 261.88059 26399.86 26399.86 2515.5512 2548.8822 Loop time of 364.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.346 hours/ns, 2.741 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.16 | 306.16 | 306.16 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.527 | 58.527 | 58.527 | 0.0 | 16.04 Other | | 0.04495 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746769 ave612 max 746612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746612 Ave neighs/atom = 373.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.691946111753, Press = -1.94427130949382 Setting up Verlet run ... Unit style : real Current step : 27000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -255648.2 -11085.955 -257347.41 -11159.64 285.16871 285.16871 26416.37 26416.37 1273.6978 1290.5743 28000 -255599.47 -11083.842 -257405.73 -11162.169 303.13278 303.13278 26433.132 26433.132 -496.80756 -503.39026 Loop time of 366.963 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 101.934 hours/ns, 2.725 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.54 | 307.54 | 307.54 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.265 | 59.265 | 59.265 | 0.0 | 16.15 Other | | 0.02844 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746862 ave 746862 max 746862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746862 Ave neighs/atom = 373.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.64261368592, Press = 1.15938105077325 Setting up Verlet run ... Unit style : real Current step : 28000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -255599.47 -11083.842 -257405.73 -11162.169 303.13278 303.13278 26433.132 26433.132 -496.80756 -503.39026 29000 -255584.47 -11083.192 -257293.59 -11157.306 286.83034 286.83034 26427.399 26427.399 250.68583 254.00741 Loop time of 355.559 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.766 hours/ns, 2.812 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.88 | 297.88 | 297.88 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093841 | 0.093841 | 0.093841 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 57.562 | 57.562 | 57.562 | 0.0 | 16.19 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746748 ave 746748 max 746748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746748 Ave neighs/atom = 373.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.600212844131, Press = -1.54925832635958 Setting up Verlet run ... Unit style : real Current step : 29000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -255584.47 -11083.192 -257293.59 -11157.306 286.83034 286.83034 26427.399 26427.399 250.68583 254.00741 30000 -255705.72 -11088.45 -257349.27 -11159.72 275.82584 275.82584 26425.46 26425.46 200.08672 202.73786 Loop time of 368.275 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.299 hours/ns, 2.715 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.48 | 310.48 | 310.48 | 0.0 | 84.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 57.674 | 57.674 | 57.674 | 0.0 | 15.66 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746615 ave 746615 max 746615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746615 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.588514792466, Press = 2.21796778956018 Setting up Verlet run ... Unit style : real Current step : 30000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -255705.72 -11088.45 -257349.27 -11159.72 275.82584 275.82584 26425.46 26425.46 200.08672 202.73786 31000 -255563.72 -11082.292 -257265.22 -11156.076 285.55298 285.55298 26441.136 26441.136 -1231.904 -1248.2267 Loop time of 357.602 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.334 hours/ns, 2.796 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.01 | 300.01 | 300.01 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076026 | 0.076026 | 0.076026 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 57.492 | 57.492 | 57.492 | 0.0 | 16.08 Other | | 0.01918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601 ave 10601 max 10601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746755 ave 746755 max 746755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746755 Ave neighs/atom = 373.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.513761485242, Press = -4.26887885020447 Setting up Verlet run ... Unit style : real Current step : 31000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -255563.72 -11082.292 -257265.22 -11156.076 285.55298 285.55298 26441.136 26441.136 -1231.904 -1248.2267 32000 -255649.62 -11086.017 -257360.65 -11160.214 287.15123 287.15123 26416.769 26416.769 1192.3627 1208.1615 Loop time of 362.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.558 hours/ns, 2.762 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.53 | 303.53 | 303.53 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090683 | 0.090683 | 0.090683 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 58.369 | 58.369 | 58.369 | 0.0 | 16.12 Other | | 0.01882 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746769 ave 746769 max 746769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746769 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.482803264301, Press = 2.02776772443535 Setting up Verlet run ... Unit style : real Current step : 32000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -255649.62 -11086.017 -257360.65 -11160.214 287.15123 287.15123 26416.769 26416.769 1192.3627 1208.1615 33000 -255577.75 -11082.9 -257359.15 -11160.149 298.96099 298.96099 26438.749 26438.749 -1057.6789 -1071.6932 Loop time of 366.033 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.676 hours/ns, 2.732 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.56 | 306.56 | 306.56 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095991 | 0.095991 | 0.095991 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 59.36 | 59.36 | 59.36 | 0.0 | 16.22 Other | | 0.01906 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746879 ave 746879 max 746879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746879 Ave neighs/atom = 373.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.4937762192, Press = -1.18984569797235 Setting up Verlet run ... Unit style : real Current step : 33000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -255577.75 -11082.9 -257359.15 -11160.149 298.96099 298.96099 26438.749 26438.749 -1057.6789 -1071.6932 34000 -255669.1 -11086.861 -257404.51 -11162.116 291.2429 291.2429 26415.103 26415.103 1344.1109 1361.9203 Loop time of 357.691 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.359 hours/ns, 2.796 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.18 | 301.18 | 301.18 | 0.0 | 84.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 56.389 | 56.389 | 56.389 | 0.0 | 15.76 Other | | 0.01921 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746692 ave 746692 max 746692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746692 Ave neighs/atom = 373.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.462441765383, Press = 0.928012774984246 Setting up Verlet run ... Unit style : real Current step : 34000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -255669.1 -11086.861 -257404.51 -11162.116 291.2429 291.2429 26415.103 26415.103 1344.1109 1361.9203 35000 -255591.75 -11083.507 -257349.57 -11159.733 295.00273 295.00273 26451.55 26451.55 -2435.7794 -2468.0534 Loop time of 363.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.990 hours/ns, 2.751 timesteps/s 7steps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.09 | 305.09 | 305.09 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 59.31 | 59.31 | 59.31 | 0.0 | 16.27 Other | | 0.03595 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746755 ave 746755 max 746755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746755 Ave neighs/atom = 373.377 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.707563169731, Press = 0.246574468868362 Setting up Verlet run ... Unit style : real Current step : 35000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -255890.09 -11096.444 -257441.2 -11163.707 260.31246 260.31246 26443.965 26443.965 -2193.7482 -2222.8154 36000 -255818.41 -11093.336 -257418.87 -11162.739 268.59548 268.59548 26411.065 26411.065 1479.031 1498.6281 Loop time of 371.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.209 hours/ns, 2.691 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.38 | 311.38 | 311.38 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075172 | 0.075172 | 0.075172 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 60.068 | 60.068 | 60.068 | 0.0 | 16.17 Other | | 0.03233 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746847 ave 746847 max 746847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746847 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.674694001637, Press = 0.808886499062771 Setting up Verlet run ... Unit style : real Current step : 36000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -255818.41 -11093.336 -257418.87 -11162.739 268.59548 268.59548 26411.065 26411.065 1479.031 1498.6281 37000 -255838.25 -11094.196 -257496.84 -11166.12 278.35007 278.35007 26402.572 26402.572 2280.9172 2311.1393 Loop time of 363.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.847 hours/ns, 2.754 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.71 | 303.71 | 303.71 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.192 | 59.192 | 59.192 | 0.0 | 16.30 Other | | 0.02504 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746839 ave 746839 max 746839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746839 Ave neighs/atom = 373.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.67534057304, Press = -1.0179366942897 Setting up Verlet run ... Unit style : real Current step : 37000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -255838.25 -11094.196 -257496.84 -11166.12 278.35007 278.35007 26402.572 26402.572 2280.9172 2311.1393 38000 -255765.28 -11091.032 -257442.37 -11163.758 281.4549 281.4549 26428.224 26428.224 -307.35147 -311.42388 Loop time of 356.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.162 hours/ns, 2.801 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.31 | 298.31 | 298.31 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.553 | 58.553 | 58.553 | 0.0 | 16.40 Other | | 0.01888 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747022 ave 747022 max 747022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747022 Ave neighs/atom = 373.511 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.734380285981, Press = -1.70104447597413 Setting up Verlet run ... Unit style : real Current step : 38000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -255765.28 -11091.032 -257442.37 -11163.758 281.4549 281.4549 26428.224 26428.224 -307.35147 -311.42388 39000 -255835.63 -11094.083 -257479.19 -11165.354 275.82732 275.82732 26434.96 26434.96 -1206.2359 -1222.2185 Loop time of 365.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.397 hours/ns, 2.740 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.63 | 305.63 | 305.63 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073893 | 0.073893 | 0.073893 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 59.308 | 59.308 | 59.308 | 0.0 | 16.25 Other | | 0.0191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746841 ave 746841 max 746841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746841 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.771369456651, Press = -0.858461455410796 Setting up Verlet run ... Unit style : real Current step : 39000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -255835.63 -11094.083 -257479.19 -11165.354 275.82732 275.82732 26434.96 26434.96 -1206.2359 -1222.2185 40000 -255785.9 -11091.926 -257389.62 -11161.47 269.14154 269.14154 26426.965 26426.965 -183.65803 -186.0915 Loop time of 359.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.985 hours/ns, 2.778 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.83 | 301.83 | 301.83 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.987 | 57.987 | 57.987 | 0.0 | 16.11 Other | | 0.019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746825 ave 746825 max 746825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746825 Ave neighs/atom = 373.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.855819619572, Press = -0.230709731212975 Setting up Verlet run ... Unit style : real Current step : 40000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -255785.9 -11091.926 -257389.62 -11161.47 269.14154 269.14154 26426.965 26426.965 -183.65803 -186.0915 41000 -255797.29 -11092.42 -257428.06 -11163.137 273.68233 273.68233 26407.524 26407.524 1825.1154 1849.2981 Loop time of 363.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 101.042 hours/ns, 2.749 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.72 | 304.72 | 304.72 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075807 | 0.075807 | 0.075807 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.937 | 58.937 | 58.937 | 0.0 | 16.20 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746857 ave 746857 max 746857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746857 Ave neighs/atom = 373.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.879558786061, Press = -0.313244522812361 Setting up Verlet run ... Unit style : real Current step : 41000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -255797.29 -11092.42 -257428.06 -11163.137 273.68233 273.68233 26407.524 26407.524 1825.1154 1849.2981 42000 -255861.09 -11095.187 -257485.72 -11165.637 272.65022 272.65022 26406.644 26406.644 1815.7556 1839.8143 Loop time of 361.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.379 hours/ns, 2.767 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.1 | 304.1 | 304.1 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085829 | 0.085829 | 0.085829 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 57.158 | 57.158 | 57.158 | 0.0 | 15.82 Other | | 0.01876 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746871 ave 746871 max 746871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746871 Ave neighs/atom = 373.435 Neighbor= 0 Dangerous builds = 0 flag: Temp = 292.800089717442, Press = -0.606290328748066 Setting up Verlet run ... Unit style : real Current step : 42000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -255531.35 -11080.888 -257322.64 -11158.566 300.62051 300.62051 26382.911 26382.911 5080.059 5147.3698 43000 -255641.78 -11085.677 -257398.7 -11161.864 294.85176 294.85176 26451.76 26451.76 -2636.2286 -2671.1586 Loop time of 367.78 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.161 hours/ns, 2.719 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.35 | 308.35 | 308.35 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075869 | 0.075869 | 0.075869 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.336 | 59.336 | 59.336 | 0.0 | 16.13 Other | | 0.01861 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746950 ave 746950 max 746950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746950 Ave neighs/atom = 373.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.823958513674, Press = 0.879277154255663 Setting up Verlet run ... Unit style : real Current step : 43000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -255641.78 -11085.677 -257398.7 -11161.864 294.85176 294.85176 26451.76 26451.76 -2636.2286 -2671.1586 44000 -255537.93 -11081.173 -257266.35 -11156.125 290.07004 290.07004 26416.987 26416.987 1460.9577 1480.3154 Loop time of 356.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.049 hours/ns, 2.804 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.12 | 299.12 | 299.12 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07702 | 0.07702 | 0.07702 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 57.335 | 57.335 | 57.335 | 0.0 | 16.08 Other | | 0.04111 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746852 ave 746852 max 746852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746852 Ave neighs/atom = 373.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.869080750108, Press = -0.306719188009945 Setting up Verlet run ... Unit style : real Current step : 44000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -255537.93 -11081.173 -257266.35 -11156.125 290.07004 290.07004 26416.987 26416.987 1460.9577 1480.3154 45000 -255656.01 -11086.294 -257397.01 -11161.791 292.18139 292.18139 26440.105 26440.105 -1379.975 -1398.2597 Loop time of 335.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.080 hours/ns, 2.984 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.04 | 282.04 | 282.04 | 0.0 | 84.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076831 | 0.076831 | 0.076831 | 0.0 | 0.02 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 52.957 | 52.957 | 52.957 | 0.0 | 15.80 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746778 ave 746778 max 746778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746778 Ave neighs/atom = 373.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.850520784507, Press = 0.791560174154775 Setting up Verlet run ... Unit style : real Current step : 45000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -255656.01 -11086.294 -257397.01 -11161.791 292.18139 292.18139 26440.105 26440.105 -1379.975 -1398.2597 46000 -255553.42 -11081.845 -257397.32 -11161.804 309.45098 309.45098 26414.817 26414.817 1593.5294 1614.6437 Loop time of 333.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.551 hours/ns, 3.001 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.5 | 279.5 | 279.5 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076387 | 0.076387 | 0.076387 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 53.566 | 53.566 | 53.566 | 0.0 | 16.08 Other | | 0.0451 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746784 ave 746784 max 746784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746784 Ave neighs/atom = 373.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.844093950765, Press = -0.717870633287463 Setting up Verlet run ... Unit style : real Current step : 46000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -255553.42 -11081.845 -257397.32 -11161.804 309.45098 309.45098 26414.817 26414.817 1593.5294 1614.6437 47000 -255627.6 -11085.062 -257380.67 -11161.082 294.20612 294.20612 26455.298 26455.298 -2921.6696 -2960.3817 Loop time of 334.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.831 hours/ns, 2.992 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.85 | 279.85 | 279.85 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.193 | 54.193 | 54.193 | 0.0 | 16.22 Other | | 0.04512 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746890 ave 746890 max 746890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746890 Ave neighs/atom = 373.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786465660705, Press = 2.4919481045046 Setting up Verlet run ... Unit style : real Current step : 47000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -255627.6 -11085.062 -257380.67 -11161.082 294.20612 294.20612 26455.298 26455.298 -2921.6696 -2960.3817 48000 -255619.18 -11084.697 -257379.54 -11161.033 295.43035 295.43035 26415.875 26415.875 1403.4064 1422.0015 Loop time of 334.355 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 92.876 hours/ns, 2.991 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.05 | 280.05 | 280.05 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11354 | 0.11354 | 0.11354 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.172 | 54.172 | 54.172 | 0.0 | 16.20 Other | | 0.01863 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746720 ave 746720 max 746720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746720 Ave neighs/atom = 373.36 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776589744167, Press = -1.49211511179577 Setting up Verlet run ... Unit style : real Current step : 48000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -255619.18 -11084.697 -257379.54 -11161.033 295.43035 295.43035 26415.875 26415.875 1403.4064 1422.0015 49000 -255578.21 -11082.92 -257283.45 -11156.866 286.17963 286.17963 26433.8 26433.8 -439.19887 -445.01825 Loop time of 342.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.252 ns/day, 95.236 hours/ns, 2.917 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 286.38 | 286.38 | 286.38 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11548 | 0.11548 | 0.11548 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 56.319 | 56.319 | 56.319 | 0.0 | 16.43 Other | | 0.03235 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746895 ave 746895 max 746895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746895 Ave neighs/atom = 373.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.725496775791, Press = 1.31919254780659 Setting up Verlet run ... Unit style : real Current step : 49000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -255578.21 -11082.92 -257283.45 -11156.866 286.17963 286.17963 26433.8 26433.8 -439.19887 -445.01825 50000 -255622.51 -11084.841 -257377.49 -11160.944 294.52724 294.52724 26425.922 26425.922 272.87466 276.49025 Loop time of 330.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.920 hours/ns, 3.022 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.73 | 277.73 | 277.73 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098065 | 0.098065 | 0.098065 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 53.063 | 53.063 | 53.063 | 0.0 | 16.04 Other | | 0.01878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746662 ave 746662 max 746662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746662 Ave neighs/atom = 373.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.73330989026, Press = -0.701403516163352 Setting up Verlet run ... Unit style : real Current step : 50000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -255622.51 -11084.841 -257377.49 -11160.944 294.52724 294.52724 26425.922 26425.922 272.87466 276.49025 51000 -255587.34 -11083.316 -257315.29 -11158.247 289.99174 289.99174 26430.781 26430.781 -134.06528 -135.84165 Loop time of 327.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 91.002 hours/ns, 3.052 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.38 | 274.38 | 274.38 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077657 | 0.077657 | 0.077657 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 53.133 | 53.133 | 53.133 | 0.0 | 16.22 Other | | 0.01918 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746818 ave 746818 max 746818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746818 Ave neighs/atom = 373.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.75601993053, Press = 1.43875868575208 Setting up Verlet run ... Unit style : real Current step : 51000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -255587.34 -11083.316 -257315.29 -11158.247 289.99174 289.99174 26430.781 26430.781 -134.06528 -135.84165 52000 -255627.88 -11085.074 -257301.56 -11157.652 280.88237 280.88237 26427.98 26427.98 126.90539 128.58689 Loop time of 328.11 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.142 hours/ns, 3.048 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.94 | 274.94 | 274.94 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07616 | 0.07616 | 0.07616 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 53.075 | 53.075 | 53.075 | 0.0 | 16.18 Other | | 0.01881 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10644 ave 10644 max 10644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746899 ave 746899 max 746899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746899 Ave neighs/atom = 373.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.776116238616, Press = -1.26384476545559 Setting up Verlet run ... Unit style : real Current step : 52000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -255627.88 -11085.074 -257301.56 -11157.652 280.88237 280.88237 26427.98 26427.98 126.90539 128.58689 53000 -255593.59 -11083.587 -257321.38 -11158.511 289.96385 289.96385 26424.631 26424.631 485.02729 491.45391 Loop time of 333.213 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.559 hours/ns, 3.001 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.51 | 279.51 | 279.51 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11438 | 0.11438 | 0.11438 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 53.571 | 53.571 | 53.571 | 0.0 | 16.08 Other | | 0.01871 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746801 ave 746801 max 746801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746801 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.821573067946, Press = 2.03896189297871 Setting up Verlet run ... Unit style : real Current step : 53000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -255593.59 -11083.587 -257321.38 -11158.511 289.96385 289.96385 26424.631 26424.631 485.02729 491.45391 54000 -255587.66 -11083.33 -257359.5 -11160.164 297.35565 297.35565 26435.053 26435.053 -665.74219 -674.56328 Loop time of 304.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.712 hours/ns, 3.279 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.96 | 255.96 | 255.96 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077481 | 0.077481 | 0.077481 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 48.91 | 48.91 | 48.91 | 0.0 | 16.04 Other | | 0.01881 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746686 ave 746686 max 746686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746686 Ave neighs/atom = 373.343 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.812336098595, Press = -0.697102304141653 Setting up Verlet run ... Unit style : real Current step : 54000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -255587.66 -11083.33 -257359.5 -11160.164 297.35565 297.35565 26435.053 26435.053 -665.74219 -674.56328 55000 -255613.58 -11084.454 -257367.63 -11160.517 294.37145 294.37145 26424.121 26424.121 572.58394 580.17068 Loop time of 305.065 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.740 hours/ns, 3.278 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.99 | 255.99 | 255.99 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07496 | 0.07496 | 0.07496 | 0.0 | 0.02 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 48.98 | 48.98 | 48.98 | 0.0 | 16.06 Other | | 0.0188 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746848 ave 746848 max 746848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746848 Ave neighs/atom = 373.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846883528813, Press = 0.791318918353232 Setting up Verlet run ... Unit style : real Current step : 55000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -255613.58 -11084.454 -257367.63 -11160.517 294.37145 294.37145 26424.121 26424.121 572.58394 580.17068 56000 -255505.3 -11079.758 -257330.3 -11158.898 306.27855 306.27855 26435.989 26435.989 -591.65004 -599.4894 Loop time of 298.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.289 ns/day, 82.950 hours/ns, 3.349 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.74 | 250.74 | 250.74 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076598 | 0.076598 | 0.076598 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 47.788 | 47.788 | 47.788 | 0.0 | 16.00 Other | | 0.01895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746849 ave 746849 max 746849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746849 Ave neighs/atom = 373.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.896485835221, Press = -0.0762464743639338 Setting up Verlet run ... Unit style : real Current step : 56000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -255505.3 -11079.758 -257330.3 -11158.898 306.27855 306.27855 26435.989 26435.989 -591.65004 -599.4894 57000 -255631.28 -11085.221 -257360.08 -11160.189 290.13405 290.13405 26419.947 26419.947 904.63956 916.62603 Loop time of 307.23 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.342 hours/ns, 3.255 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.26 | 257.26 | 257.26 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.03 Output | 9.2983e-05 | 9.2983e-05 | 9.2983e-05 | 0.0 | 0.00 Modify | 49.842 | 49.842 | 49.842 | 0.0 | 16.22 Other | | 0.0321 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746657 ave 746657 max 746657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746657 Ave neighs/atom = 373.329 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.912076907818, Press = 0.785356023554746 Setting up Verlet run ... Unit style : real Current step : 57000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -255631.28 -11085.221 -257360.08 -11160.189 290.13405 290.13405 26419.947 26419.947 904.63956 916.62603 58000 -255548.35 -11081.625 -257290.06 -11157.153 292.30077 292.30077 26456.886 26456.886 -2815.2176 -2852.5192 Loop time of 304.779 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.661 hours/ns, 3.281 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.29 | 255.29 | 255.29 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081129 | 0.081129 | 0.081129 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 49.386 | 49.386 | 49.386 | 0.0 | 16.20 Other | | 0.01855 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746802 ave 746802 max 746802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746802 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.902009675432, Press = -1.005051897432 Setting up Verlet run ... Unit style : real Current step : 58000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -255548.35 -11081.625 -257290.06 -11157.153 292.30077 292.30077 26456.886 26456.886 -2815.2176 -2852.5192 59000 -255655.99 -11086.293 -257390.5 -11161.509 291.0917 291.0917 26400.477 26400.477 2965.5609 3004.8546 Loop time of 305.798 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.944 hours/ns, 3.270 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.3 | 256.3 | 256.3 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07645 | 0.07645 | 0.07645 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 49.408 | 49.408 | 49.408 | 0.0 | 16.16 Other | | 0.01866 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746617 ave 746617 max 746617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746617 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.88081881754, Press = 1.25152852625619 Setting up Verlet run ... Unit style : real Current step : 59000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -255655.99 -11086.293 -257390.5 -11161.509 291.0917 291.0917 26400.477 26400.477 2965.5609 3004.8546 60000 -255574.24 -11082.748 -257355.95 -11160.01 299.01385 299.01385 26449.759 26449.759 -2175.9893 -2204.8212 Loop time of 306.237 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.066 hours/ns, 3.265 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.7 | 256.7 | 256.7 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088712 | 0.088712 | 0.088712 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 49.431 | 49.431 | 49.431 | 0.0 | 16.14 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746947 ave 746947 max 746947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746947 Ave neighs/atom = 373.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.85233690936, Press = -0.199639557048618 Setting up Verlet run ... Unit style : real Current step : 60000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -255574.24 -11082.748 -257355.95 -11160.01 299.01385 299.01385 26449.759 26449.759 -2175.9893 -2204.8212 61000 -255586.69 -11083.288 -257322.43 -11158.557 291.29782 291.29782 26415.096 26415.096 1504.1169 1524.0464 Loop time of 306.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.106 hours/ns, 3.264 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.62 | 256.62 | 256.62 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089278 | 0.089278 | 0.089278 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 49.649 | 49.649 | 49.649 | 0.0 | 16.20 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746728 ave 746728 max 746728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746728 Ave neighs/atom = 373.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.846948242011, Press = 0.42968342353289 Setting up Verlet run ... Unit style : real Current step : 61000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -255586.69 -11083.288 -257322.43 -11158.557 291.29782 291.29782 26415.096 26415.096 1504.1169 1524.0464 62000 -255593.84 -11083.598 -257311.36 -11158.077 288.24024 288.24024 26438.47 26438.47 -1031.8482 -1045.5202 Loop time of 295.964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.292 ns/day, 82.212 hours/ns, 3.379 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.74 | 247.74 | 247.74 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10179 | 0.10179 | 0.10179 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 48.102 | 48.102 | 48.102 | 0.0 | 16.25 Other | | 0.01879 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746839 ave 746839 max 746839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746839 Ave neighs/atom = 373.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.894535064103, Press = 0.237434646621717 Setting up Verlet run ... Unit style : real Current step : 62000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -255593.84 -11083.598 -257311.36 -11158.077 288.24024 288.24024 26438.47 26438.47 -1031.8482 -1045.5202 63000 -255556.59 -11081.983 -257325.13 -11158.674 296.80199 296.80199 26424.57 26424.57 548.85198 556.12427 Loop time of 306.501 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.139 hours/ns, 3.263 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.42 | 257.42 | 257.42 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088581 | 0.088581 | 0.088581 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 48.974 | 48.974 | 48.974 | 0.0 | 15.98 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746796 ave 746796 max 746796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746796 Ave neighs/atom = 373.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9078817217, Press = 0.173809686752079 Setting up Verlet run ... Unit style : real Current step : 63000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -255556.59 -11081.983 -257325.13 -11158.674 296.80199 296.80199 26424.57 26424.57 548.85198 556.12427 64000 -255622.06 -11084.822 -257374.43 -11160.812 294.08916 294.08916 26431.85 26431.85 -346.28969 -350.87803 Loop time of 307.437 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.399 hours/ns, 3.253 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.68 | 257.68 | 257.68 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0743 | 0.0743 | 0.0743 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 49.66 | 49.66 | 49.66 | 0.0 | 16.15 Other | | 0.01886 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746782 ave 746782 max 746782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746782 Ave neighs/atom = 373.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.91331518271, Press = 0.200653892724691 Setting up Verlet run ... Unit style : real Current step : 64000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -255622.06 -11084.822 -257374.43 -11160.812 294.08916 294.08916 26431.85 26431.85 -346.28969 -350.87803 65000 -255504.19 -11079.71 -257312.57 -11158.129 303.48742 303.48742 26427.752 26427.752 359.47562 364.23867 Loop time of 306.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.074 hours/ns, 3.265 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.73 | 256.73 | 256.73 | 0.0 | 83.80.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088759 | 0.088759 | 0.088759 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 49.518 | 49.518 | 49.518 | 0.0 | 16.20 Other | | 0.01878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746574 ave 746574 max 746574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746574 Ave neighs/atom = 373.287 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91101349143, Press = 0.6506318429468 Setting up Verlet run ... Unit style : real Current step : 65000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -255101.68 -11062.256 -257101.89 -11148.993 335.68185 335.68185 26447.047 26447.047 -925.25605 -937.5157 66000 -255126.15 -11063.317 -257095.99 -11148.737 330.58436 330.58436 26443.832 26443.832 -611.0559 -619.15239 Loop time of 279.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.771 hours/ns, 3.572 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.01 | 235.01 | 235.01 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072654 | 0.072654 | 0.072654 | 0.0 | 0.03 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 44.873 | 44.873 | 44.873 | 0.0 | 16.03 Other | | 0.0183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10587 ave 10587 max 10587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746773 ave 746773 max 746773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746773 Ave neighs/atom = 373.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969962821134, Press = 0.866277307130399 Setting up Verlet run ... Unit style : real Current step : 66000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -255126.15 -11063.317 -257095.99 -11148.737 330.58436 330.58436 26443.832 26443.832 -611.0559 -619.15239 67000 -255040.95 -11059.622 -257008.4 -11144.939 330.18481 330.18481 26438.835 26438.835 123.5586 125.19575 Loop time of 274.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.304 hours/ns, 3.640 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.28 | 230.28 | 230.28 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073547 | 0.073547 | 0.073547 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 44.323 | 44.323 | 44.323 | 0.0 | 16.14 Other | | 0.01864 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746570 ave 746570 max 746570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746570 Ave neighs/atom = 373.285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.982494393314, Press = 1.5053607131863 Setting up Verlet run ... Unit style : real Current step : 67000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -255040.95 -11059.622 -257008.4 -11144.939 330.18481 330.18481 26438.835 26438.835 123.5586 125.19575 68000 -255168.36 -11065.147 -257128.14 -11150.131 328.89732 328.89732 26420.625 26420.625 1769.8414 1793.2918 Loop time of 274.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.332 hours/ns, 3.639 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.27 | 230.27 | 230.27 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07642 | 0.07642 | 0.07642 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 44.425 | 44.425 | 44.425 | 0.0 | 16.17 Other | | 0.01915 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10574 ave 10574 max 10574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746652 ave 746652 max 746652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746652 Ave neighs/atom = 373.326 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.993749681739, Press = 1.82621272155612 Setting up Verlet run ... Unit style : real Current step : 68000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -255168.36 -11065.147 -257128.14 -11150.131 328.89732 328.89732 26420.625 26420.625 1769.8414 1793.2918 69000 -255082.45 -11061.422 -257165.97 -11151.772 349.66384 349.66384 26420.766 26420.766 1886.6902 1911.6888 Loop time of 274.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.199 hours/ns, 3.645 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 | 230.01 | 230.01 | 230.01 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073874 | 0.073874 | 0.073874 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 44.215 | 44.215 | 44.215 | 0.0 | 16.12 Other | | 0.01837 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746857 ave 746857 max 746857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746857 Ave neighs/atom = 373.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.963087274459, Press = 0.990642765893332 Setting up Verlet run ... Unit style : real Current step : 69000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -255082.45 -11061.422 -257165.97 -11151.772 349.66384 349.66384 26420.766 26420.766 1886.6902 1911.6888 70000 -255165.74 -11065.034 -257094.24 -11148.661 323.64679 323.64679 26427.378 26427.378 1024.9125 1038.4925 Loop time of 274.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.134 hours/ns, 3.649 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 | 229.64 | 229.64 | 229.64 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 44.345 | 44.345 | 44.345 | 0.0 | 16.18 Other | | 0.01843 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746742 ave 746742 max 746742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746742 Ave neighs/atom = 373.371 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939724861136, Press = 0.504667486535059 Setting up Verlet run ... Unit style : real Current step : 70000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -255165.74 -11065.034 -257094.24 -11148.661 323.64679 323.64679 26427.378 26427.378 1024.9125 1038.4925 71000 -255098.1 -11062.101 -257069.82 -11147.603 330.90139 330.90139 26427.152 26427.152 1236.6426 1253.0281 Loop time of 275.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.477 hours/ns, 3.632 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 | 230.78 | 230.78 | 230.78 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074526 | 0.074526 | 0.074526 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 44.442 | 44.442 | 44.442 | 0.0 | 16.14 Other | | 0.01861 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746650 ave 746650 max 746650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746650 Ave neighs/atom = 373.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.938876777743, Press = 0.381689404382097 Setting up Verlet run ... Unit style : real Current step : 71000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -255098.1 -11062.101 -257069.82 -11147.603 330.90139 330.90139 26427.152 26427.152 1236.6426 1253.0281 72000 -255149.53 -11064.331 -257126.47 -11150.059 331.77734 331.77734 26420.783 26420.783 1740.9474 1764.0149 Loop time of 277.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.187 hours/ns, 3.599 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 | 233.11 | 233.11 | 233.11 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075969 | 0.075969 | 0.075969 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 44.666 | 44.666 | 44.666 | 0.0 | 16.07 Other | | 0.01871 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746642 ave 746642 max 746642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746642 Ave neighs/atom = 373.321 Neighbor list builds = 0 Dangerous builds = 0 26438.362307535 LAMMPS calculation completed 0534, Press = -0.926285788618883 Setting up Verlet run ... Unit style : real Current step : 72000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -255386.91 -11074.624 -257200.67 -11153.276 304.39155 304.39155 26414.461 26414.461 2019.9436 2046.7079 73000 -255371.09 -11073.939 -257248.55 -11155.353 315.08186 315.08186 26406.43 26406.43 2908.848 2947.3902 Loop time of 269.228 on 1 procs for 1000 steps with 2000 atoms Performance: 0.321 ns/day, 74.785 hours/ns, 3.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.24 | 225.24 | 225.24 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068679 | 0.068679 | 0.068679 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 43.901 | 43.901 | 43.901 | 0.0 | 16.31 Other | | 0.01774 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746772 ave 746772 max 746772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746772 Ave neighs/atom = 373.386 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.745283198555, Press = 0.140811794153182 Setting up Verlet run ... Unit style : real Current step : 73000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -255371.09 -11073.939 -257248.55 -11155.353 315.08186 315.08186 26406.43 26406.43 2908.848 2947.3902 74000 -255412.4 -11075.73 -257236.9 -11154.848 306.19407 306.19407 26450.652 26450.652 -1933.9341 -1959.5587 Loop time of 262.747 on 1 procs for 1000 steps with 2000 atoms Performance: 0.329 ns/day, 72.985 hours/ns, 3.806 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 | 219.32 | 219.32 | 219.32 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067488 | 0.067488 | 0.067488 | 0.0 | 0.03 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 43.342 | 43.342 | 43.342 | 0.0 | 16.50 Other | | 0.01744 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746845 ave 746845 max 746845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746845 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.753878195395, Press = 0.782941169462081 Setting up Verlet run ... Unit style : real Current step : 74000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -255412.4 -11075.73 -257236.9 -11154.848 306.19407 306.19407 26450.652 26450.652 -1933.9341 -1959.5587 75000 -255342.45 -11072.696 -257181.3 -11152.437 308.60237 308.60237 26467.342 26467.342 -3546.1194 -3593.1055 Loop time of 258.992 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.942 hours/ns, 3.861 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 | 216.12 | 216.12 | 216.12 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065888 | 0.065888 | 0.065888 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 42.793 | 42.793 | 42.793 | 0.0 | 16.52 Other | | 0.0172 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746594 ave 746594 max 746594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746594 Ave neighs/atom = 373.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.726485016926, Press = -0.613947619523985 Setting up Verlet run ... Unit style : real Current step : 75000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -255342.45 -11072.696 -257181.3 -11152.437 308.60237 308.60237 26467.342 26467.342 -3546.1194 -3593.1055 76000 -255412.06 -11075.715 -257231.72 -11154.623 305.38211 305.38211 26437.179 26437.179 -526.77431 -533.75407 Loop time of 259.266 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.018 hours/ns, 3.857 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 | 216.42 | 216.42 | 216.42 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066649 | 0.066649 | 0.066649 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.766 | 42.766 | 42.766 | 0.0 | 16.49 Other | | 0.01714 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10589 ave 10589 max 10589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746414 ave 746414 max 746414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746414 Ave neighs/atom = 373.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.707661481312, Press = -0.996177749438146 Setting up Verlet run ... Unit style : real Current step : 76000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -255412.06 -11075.715 -257231.72 -11154.623 305.38211 305.38211 26437.179 26437.179 -526.77431 -533.75407 77000 -255346.71 -11072.881 -257265.46 -11156.086 322.01183 322.01183 26422.872 26422.872 1163.9139 1179.3357 Loop time of 259.064 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.962 hours/ns, 3.860 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 | 216.4 | 216.4 | 216.4 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06575 | 0.06575 | 0.06575 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.584 | 42.584 | 42.584 | 0.0 | 16.44 Other | | 0.01723 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746834 ave 746834 max 746834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746834 Ave neighs/atom = 373.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.657886339416, Press = -0.698097382687028 Setting up Verlet run ... Unit style : real Current step : 77000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -255346.71 -11072.881 -257265.46 -11156.086 322.01183 322.01183 26422.872 26422.872 1163.9139 1179.3357 78000 -255390.8 -11074.793 -257296.78 -11157.444 319.86829 319.86829 26419.72 26419.72 1371.2182 1389.3868 Loop time of 259.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.186 hours/ns, 3.848 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 | 216.84 | 216.84 | 216.84 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066752 | 0.066752 | 0.066752 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 42.943 | 42.943 | 42.943 | 0.0 | 16.52 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746743 ave 746743 max 746743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746743 Ave neighs/atom = 373.372 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647518619786, Press = -0.233767482469695 Setting up Verlet run ... Unit style : real Current step : 78000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -255390.8 -11074.793 -257296.78 -11157.444 319.86829 319.86829 26419.72 26419.72 1371.2182 1389.3868 79000 -255319.51 -11071.702 -257192.27 -11152.912 314.29294 314.29294 26445.174 26445.174 -1139.6477 -1154.7481 Loop time of 259.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.966 hours/ns, 3.860 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 | 216.27 | 216.27 | 216.27 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067317 | 0.067317 | 0.067317 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.72 | 42.72 | 42.72 | 0.0 | 16.49 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746705 ave 746705 max 746705 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746705 Ave neighs/atom = 373.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.675332112842, Press = 0.4029951800919 Setting up Verlet run ... Unit style : real Current step : 79000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -255319.51 -11071.702 -257192.27 -11152.912 314.29294 314.29294 26445.174 26445.174 -1139.6477 -1154.7481 80000 -255367 -11073.761 -257249.83 -11155.408 315.98226 315.98226 26476.341 26476.341 -4645.0522 -4706.5992 Loop time of 256.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.360 hours/ns, 3.893 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 | 214.32 | 214.32 | 214.32 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066359 | 0.066359 | 0.066359 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.493 | 42.493 | 42.493 | 0.0 | 16.54 Other | | 0.01725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746587 ave 746587 max 746587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746587 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.665867094003, Press = -0.64631676691972 Setting up Verlet run ... Unit style : real Current step : 80000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -255367 -11073.761 -257249.83 -11155.408 315.98226 315.98226 26476.341 26476.341 -4645.0522 -4706.5992 81000 -255332.15 -11072.25 -257234.13 -11154.728 319.19638 319.19638 26444.655 26444.655 -1190.2759 -1206.047 Loop time of 258.934 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.926 hours/ns, 3.862 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 | 215.93 | 215.93 | 215.93 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066669 | 0.066669 | 0.066669 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 42.925 | 42.925 | 42.925 | 0.0 | 16.58 Other | | 0.01736 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10569 ave 10569 max 10569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746642 ave 746642 max 746642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746642 Ave neighs/atom = 373.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647903392878, Press = -1.31275663726567 Setting up Verlet run ... Unit style : real Current step : 81000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -255332.15 -11072.25 -257234.13 -11154.728 319.19638 319.19638 26444.655 26444.655 -1190.2759 -1206.047 82000 -255362.55 -11073.568 -257203.16 -11153.384 308.89771 308.89771 26416.731 26416.731 1828.6144 1852.8435 Loop time of 258.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.766 hours/ns, 3.871 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 | 215.58 | 215.58 | 215.58 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065784 | 0.065784 | 0.065784 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.696 | 42.696 | 42.696 | 0.0 | 16.53 Other | | 0.0173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746718 ave 746718 max 746718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746718 Ave neighs/atom = 373.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.602860140479, Press = -0.832824870129851 Setting up Verlet run ... Unit style : real Current step : 82000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -255362.55 -11073.568 -257203.16 -11153.384 308.89771 308.89771 26416.731 26416.731 1828.6144 1852.8435 83000 -255402.6 -11075.305 -257248.22 -11155.338 309.73834 309.73834 26413.785 26413.785 2054.6888 2081.9134 Loop time of 258.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.904 hours/ns, 3.863 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 | 216.16 | 216.16 | 216.16 | 0.0 | 83.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066157 | 0.066157 | 0.066157 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.614 | 42.614 | 42.614 | 0.0 | 16.46 Other | | 0.01708 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746831 ave 746831 max 746831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746831 Ave neighs/atom = 373.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.579554737115, Press = -0.127117153225247 Setting up Verlet run ... Unit style : real Current step : 83000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -255402.6 -11075.305 -257248.22 -11155.338 309.73834 309.73834 26413.785 26413.785 2054.6888 2081.9134 84000 -255304.98 -11071.072 -257188.56 -11152.751 316.10842 316.10842 26442.801 26442.801 -887.48989 -899.24913 Loop time of 258.442 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.789 hours/ns, 3.869 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 | 215.68 | 215.68 | 215.68 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06554 | 0.06554 | 0.06554 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.682 | 42.682 | 42.682 | 0.0 | 16.51 Other | | 0.01725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601 ave 10601 max 10601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746752 ave 746752 max 746752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746752 Ave neighs/atom = 373.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.557828584043, Press = 0.400293692316803 Setting up Verlet run ... Unit style : real Current step : 84000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -255304.98 -11071.072 -257188.56 -11152.751 316.10842 316.10842 26442.801 26442.801 -887.48989 -899.24913 85000 -255350.44 -11073.043 -257201.24 -11153.301 310.60912 310.60912 26490.832 26490.832 -6129.6009 -6210.8182 Loop time of 257.928 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.647 hours/ns, 3.877 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 | 215.16 | 215.16 | 215.16 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06592 | 0.06592 | 0.06592 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.686 | 42.686 | 42.686 | 0.0 | 16.55 Other | | 0.01704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746629 ave 746629 max 746629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746629 Ave neighs/atom = 373.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.537680200726, Press = -0.394714544607517 Setting up Verlet run ... Unit style : real Current step : 85000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -255350.44 -11073.043 -257201.24 -11153.301 310.60912 310.60912 26490.832 26490.832 -6129.6009 -6210.8182 86000 -255453.04 -11077.492 -257250.81 -11155.451 301.70799 301.70799 26445.453 26445.453 -1511.5532 -1531.5813 Loop time of 258.663 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.851 hours/ns, 3.866 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 | 215.68 | 215.68 | 215.68 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066062 | 0.066062 | 0.066062 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 42.9 | 42.9 | 42.9 | 0.0 | 16.59 Other | | 0.01726 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10566 ave 10566 max 10566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746513 ave 746513 max 746513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746513 Ave neighs/atom = 373.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.526561611416, Press = -1.10210680224876 Setting up Verlet run ... Unit style : real Current step : 86000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -255453.04 -11077.492 -257250.81 -11155.451 301.70799 301.70799 26445.453 26445.453 -1511.5532 -1531.5813 87000 -255349.09 -11072.984 -257188.21 -11152.736 308.64763 308.64763 26420.344 26420.344 1438.6189 1457.6806 Loop time of 258.085 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.690 hours/ns, 3.875 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 | 215.47 | 215.47 | 215.47 | 0.0 | 83.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066331 | 0.066331 | 0.066331 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.532 | 42.532 | 42.532 | 0.0 | 16.48 Other | | 0.01741 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746617 ave 746617 max 746617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746617 Ave neighs/atom = 373.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.502076205055, Press = -0.705931913467603 Setting up Verlet run ... Unit style : real Current step : 87000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -255349.09 -11072.984 -257188.21 -11152.736 308.64763 308.64763 26420.344 26420.344 1438.6189 1457.6806 88000 -255319.33 -11071.694 -257208.13 -11153.6 316.9852 316.9852 26418.17 26418.17 1701.5741 1724.1199 Loop time of 258.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.778 hours/ns, 3.870 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 | 215.54 | 215.54 | 215.54 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066727 | 0.066727 | 0.066727 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.781 | 42.781 | 42.781 | 0.0 | 16.56 Other | | 0.01721 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746745 ave 746745 max 746745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746745 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.467117590958, Press = -0.115294621014284 Setting up Verlet run ... Unit style : real Current step : 88000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -255319.33 -11071.694 -257208.13 -11153.6 316.9852 316.9852 26418.17 26418.17 1701.5741 1724.1199 89000 -255373.78 -11074.055 -257214.12 -11153.86 308.85233 308.85233 26438.28 26438.28 -603.23657 -611.22945 Loop time of 258.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.693 hours/ns, 3.875 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 | 215.47 | 215.47 | 215.47 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066806 | 0.066806 | 0.066806 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 42.541 | 42.541 | 42.541 | 0.0 | 16.48 Other | | 0.01735 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746906 ave 746906 max 746906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746906 Ave neighs/atom = 373.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468870230697, Press = 0.258962877796995 Setting up Verlet run ... Unit style : real Current step : 89000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -255373.78 -11074.055 -257214.12 -11153.86 308.85233 308.85233 26438.28 26438.28 -603.23657 -611.22945 90000 -255291.04 -11070.467 -257200.33 -11153.262 320.42362 320.42362 26494.408 26494.408 -6403.89 -6488.7415 Loop time of 257.952 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.653 hours/ns, 3.877 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 | 215.33 | 215.33 | 215.33 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066357 | 0.066357 | 0.066357 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.535 | 42.535 | 42.535 | 0.0 | 16.49 Other | | 0.01714 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746676 ave 746676 max 746676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746676 Ave neighs/atom = 373.338 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.468759889794, Press = -0.315860577461502 Setting up Verlet run ... Unit style : real Current step : 90000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -255291.04 -11070.467 -257200.33 -11153.262 320.42362 320.42362 26494.408 26494.408 -6403.89 -6488.7415 91000 -255337.01 -11072.461 -257223.59 -11154.27 316.61249 316.61249 26451.022 26451.022 -1885.1078 -1910.0855 Loop time of 259.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.166 hours/ns, 3.849 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 | 217.04 | 217.04 | 217.04 | 0.0 | 83.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066504 | 0.066504 | 0.066504 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 42.671 | 42.671 | 42.671 | 0.0 | 16.42 Other | | 0.01725 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746506 ave 746506 max 746506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746506 Ave neighs/atom = 373.253 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4410896947, Press = -1.14291993409227 Setting up Verlet run ... Unit style : real Current step : 91000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -255337.01 -11072.461 -257223.59 -11154.27 316.61249 316.61249 26451.022 26451.022 -1885.1078 -1910.0855 92000 -255412.91 -11075.752 -257261.69 -11155.922 310.26741 310.26741 26414.243 26414.243 1940.513 1966.2248 Loop time of 259.333 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.037 hours/ns, 3.856 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 | 216.31 | 216.31 | 216.31 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066473 | 0.066473 | 0.066473 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 42.941 | 42.941 | 42.941 | 0.0 | 16.56 Other | | 0.01727 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10599 ave 10599 max 10599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746706 ave 746706 max 746706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746706 Ave neighs/atom = 373.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423261873949, Press = -0.746071714061334 Setting up Verlet run ... Unit style : real Current step : 92000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -255412.91 -11075.752 -257261.69 -11155.922 310.26741 310.26741 26414.243 26414.243 1940.513 1966.2248 93000 -255303.6 -11071.012 -257245.1 -11155.203 325.83091 325.83091 26413.685 26413.685 2222.7132 2252.1641 Loop time of 259.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.167 hours/ns, 3.849 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 | 217.01 | 217.01 | 217.01 | 0.0 | 83.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066918 | 0.066918 | 0.066918 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 42.712 | 42.712 | 42.712 | 0.0 | 16.44 Other | | 0.01718 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746927 ave 746927 max 746927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746927 Ave neighs/atom = 373.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392174104916, Press = 0.00128216617703489 Setting up Verlet run ... Unit style : real Current step : 93000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -255303.6 -11071.012 -257245.1 -11155.203 325.83091 325.83091 26413.685 26413.685 2222.7132 2252.1641 94000 -255332.84 -11072.28 -257234.92 -11154.762 319.21435 319.21435 26436.653 26436.653 -282.75 -286.49644 Loop time of 259.163 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.990 hours/ns, 3.859 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 | 216.31 | 216.31 | 216.31 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065973 | 0.065973 | 0.065973 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.768 | 42.768 | 42.768 | 0.0 | 16.50 Other | | 0.0171 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746809 ave 746809 max 746809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746809 Ave neighs/atom = 373.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.390092506652, Press = 0.251524360961308 Setting up Verlet run ... Unit style : real Current step : 94000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -255332.84 -11072.28 -257234.92 -11154.762 319.21435 319.21435 26436.653 26436.653 -282.75 -286.49644 95000 -255346.78 -11072.884 -257193.52 -11152.967 309.92641 309.92641 26478.476 26478.476 -4793.8268 -4857.345 Loop time of 259.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.970 hours/ns, 3.860 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 | 216.22 | 216.22 | 216.22 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066562 | 0.066562 | 0.066562 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.793 | 42.793 | 42.793 | 0.0 | 16.52 Other | | 0.01735 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746647 ave 746647 max 746647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746647 Ave neighs/atom = 373.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423717915777, Press = -0.252494072995845 Setting up Verlet run ... Unit style : real Current step : 95000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -255346.78 -11072.884 -257193.52 -11152.967 309.92641 309.92641 26478.476 26478.476 -4793.8268 -4857.345 96000 -255286.26 -11070.26 -257131.22 -11150.265 309.62827 309.62827 26461.597 26461.597 -2842.5116 -2880.1749 Loop time of 258.023 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.673 hours/ns, 3.876 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 | 215.08 | 215.08 | 215.08 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065757 | 0.065757 | 0.065757 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.865 | 42.865 | 42.865 | 0.0 | 16.61 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746453 ave 746453 max 746453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746453 Ave neighs/atom = 373.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.428181322679, Press = -1.35438423645785 Setting up Verlet run ... Unit style : real Current step : 96000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -255286.26 -11070.26 -257131.22 -11150.265 309.62827 309.62827 26461.597 26461.597 -2842.5116 -2880.1749 97000 -255391.68 -11074.831 -257195.32 -11153.044 302.6927 302.6927 26417.655 26417.655 1716.7853 1739.5327 Loop time of 259.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.073 hours/ns, 3.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.51 | 216.51 | 216.51 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066363 | 0.066363 | 0.066363 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 42.871 | 42.871 | 42.871 | 0.0 | 16.52 Other | | 0.01723 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746588 ave 746588 max 746588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746588 Ave neighs/atom = 373.294 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459669410556, Press = -0.622546495684967 Setting up Verlet run ... Unit style : real Current step : 97000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -255391.68 -11074.831 -257195.32 -11153.044 302.6927 302.6927 26417.655 26417.655 1716.7853 1739.5327 98000 -255322.08 -11071.813 -257223.86 -11154.282 319.16275 319.16275 26417.352 26417.352 1828.3799 1852.6059 Loop time of 257.875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.632 hours/ns, 3.878 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 | 214.97 | 214.97 | 214.97 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066142 | 0.066142 | 0.066142 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.822 | 42.822 | 42.822 | 0.0 | 16.61 Other | | 0.01703 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746730 ave 746730 max 746730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746730 Ave neighs/atom = 373.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462868591225, Press = -0.0335965833346719 Setting up Verlet run ... Unit style : real Current step : 98000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -255322.08 -11071.813 -257223.86 -11154.282 319.16275 319.16275 26417.352 26417.352 1828.3799 1852.6059 99000 -255403.86 -11075.36 -257226.51 -11154.397 305.88308 305.88308 26434.954 26434.954 -209.90891 -212.6902 Loop time of 259.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.203 hours/ns, 3.847 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 | 216.93 | 216.93 | 216.93 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066942 | 0.066942 | 0.066942 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.917 | 42.917 | 42.917 | 0.0 | 16.51 Other | | 0.0173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746765 ave 746765 max 746765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746765 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45628151407, Press = 0.222845631084846 Setting up Verlet run ... Unit style : real Current step : 99000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -255403.86 -11075.36 -257226.51 -11154.397 305.88308 305.88308 26434.954 26434.954 -209.90891 -212.6902 100000 -255326.77 -11072.016 -257190.68 -11152.843 312.80798 312.80798 26469.51 26469.51 -3854.6855 -3905.7601 Loop time of 258.342 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.762 hours/ns, 3.871 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 | 215.67 | 215.67 | 215.67 | 0.0 | 83.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065862 | 0.065862 | 0.065862 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.591 | 42.591 | 42.591 | 0.0 | 16.49 Other | | 0.01713 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746751 ave 746751 max 746751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746751 Ave neighs/atom = 373.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.450697199364, Press = -0.21722692677313 Setting up Verlet run ... Unit style : real Current step : 100000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -255326.77 -11072.016 -257190.68 -11152.843 312.80798 312.80798 26469.51 26469.51 -3854.6855 -3905.7601 101000 -255319.85 -11071.717 -257186.73 -11152.672 313.30677 313.30677 26467.129 26467.129 -3576.417 -3623.8045 Loop time of 257.583 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.551 hours/ns, 3.882 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 | 214.78 | 214.78 | 214.78 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066259 | 0.066259 | 0.066259 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.723 | 42.723 | 42.723 | 0.0 | 16.59 Other | | 0.01736 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746609 ave 746609 max 746609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746609 Ave neighs/atom = 373.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433268290811, Press = -1.50342831201677 Setting up Verlet run ... Unit style : real Current step : 101000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -255319.85 -11071.717 -257186.73 -11152.672 313.30677 313.30677 26467.129 26467.129 -3576.417 -3623.8045 102000 -255320.79 -11071.757 -257223.82 -11154.281 319.3735 319.3735 26419.818 26419.818 1497.4373 1517.2783 Loop time of 256.566 on 1 procs for 1000 steps with 2000 atoms Performance: 0.337 ns/day, 71.268 hours/ns, 3.898 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 | 213.85 | 213.85 | 213.85 | 0.0 | 83.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066195 | 0.066195 | 0.066195 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 42.631 | 42.631 | 42.631 | 0.0 | 16.62 Other | | 0.01736 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10577 ave 10577 max 10577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746472 ave 746472 max 746472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746472 Ave neighs/atom = 373.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411966463803, Press = -0.531319682362756 Setting up Verlet run ... Unit style : real Current step : 102000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -255320.79 -11071.757 -257223.82 -11154.281 319.3735 319.3735 26419.818 26419.818 1497.4373 1517.2783 103000 -255397.99 -11075.105 -257252.79 -11155.537 311.27946 311.27946 26416.059 26416.059 1797.0157 1820.8262 Loop time of 259.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.045 hours/ns, 3.856 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 | 216.4 | 216.4 | 216.4 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067338 | 0.067338 | 0.067338 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 42.876 | 42.876 | 42.876 | 0.0 | 16.53 Other | | 0.01732 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746728 ave 746728 max 746728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746728 Ave neighs/atom = 373.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388878569058, Press = -0.0110815118028017 Setting up Verlet run ... Unit style : real Current step : 103000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -255397.99 -11075.105 -257252.79 -11155.537 311.27946 311.27946 26416.059 26416.059 1797.0157 1820.8262 104000 -255333.24 -11072.297 -257227.12 -11154.424 317.83664 317.83664 26432.767 26432.767 95.028546 96.287674 Loop time of 259.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.958 hours/ns, 3.860 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 | 216.2 | 216.2 | 216.2 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066442 | 0.066442 | 0.066442 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.764 | 42.764 | 42.764 | 0.0 | 16.51 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746864 ave 746864 max 746864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746864 Ave neighs/atom = 373.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379987396219, Press = 0.230199888163173 Setting up Verlet run ... Unit style : real Current step : 104000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -255333.24 -11072.297 -257227.12 -11154.424 317.83664 317.83664 26432.767 26432.767 95.028546 96.287674 105000 -255346.83 -11072.886 -257220.97 -11154.157 314.52514 314.52514 26464.456 26464.456 -3383.1759 -3428.003 Loop time of 259.835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.176 hours/ns, 3.849 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 | 216.84 | 216.84 | 216.84 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066167 | 0.066167 | 0.066167 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.907 | 42.907 | 42.907 | 0.0 | 16.51 Other | | 0.01733 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746749 ave 746749 max 746749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746749 Ave neighs/atom = 373.375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.380952086772, Press = -0.0143057200236589 Setting up Verlet run ... Unit style : real Current step : 105000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -255346.83 -11072.886 -257220.97 -11154.157 314.52514 314.52514 26464.456 26464.456 -3383.1759 -3428.003 106000 -255276.1 -11069.82 -257146.94 -11150.947 313.97006 313.97006 26467.15 26467.15 -3542.6796 -3589.6201 Loop time of 257.591 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.553 hours/ns, 3.882 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 | 214.81 | 214.81 | 214.81 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066076 | 0.066076 | 0.066076 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 42.694 | 42.694 | 42.694 | 0.0 | 16.57 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746558 ave 746558 max 746558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746558 Ave neighs/atom = 373.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414040085788, Press = -1.00264865919083 Setting up Verlet run ... Unit style : real Current step : 106000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -255276.1 -11069.82 -257146.94 -11150.947 313.97006 313.97006 26467.15 26467.15 -3542.6796 -3589.6201 107000 -255357.07 -11073.33 -257226.53 -11154.398 313.73994 313.73994 26421.383 26421.383 1245.4805 1261.9832 Loop time of 259.219 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.005 hours/ns, 3.858 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 | 216.18 | 216.18 | 216.18 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06608 | 0.06608 | 0.06608 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.952 | 42.952 | 42.952 | 0.0 | 16.57 Other | | 0.01722 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746552 ave 746552 max 746552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746552 Ave neighs/atom = 373.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4206094313, Press = -0.619841030664414 Setting up Verlet run ... Unit style : real Current step : 107000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -255357.07 -11073.33 -257226.53 -11154.398 313.73994 313.73994 26421.383 26421.383 1245.4805 1261.9832 108000 -255169.33 -11065.189 -257122.28 -11149.877 327.74992 327.74992 26425.558 26425.558 1255.9164 1272.5573 Loop time of 259.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.961 hours/ns, 3.860 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 | 216.07 | 216.07 | 216.07 | 0.0 | 83.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067997 | 0.067997 | 0.067997 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 42.902 | 42.902 | 42.902 | 0.0 | 16.56 Other | | 0.01742 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746804 ave 746804 max 746804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746804 Ave neighs/atom = 373.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442846094207, Press = -0.122969412598108 Setting up Verlet run ... Unit style : real Current step : 108000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -255169.33 -11065.189 -257122.28 -11149.877 327.74992 327.74992 26425.558 26425.558 1255.9164 1272.5573 109000 -255361.79 -11073.535 -257167.97 -11151.859 303.11915 303.11915 26429.085 26429.085 501.01292 507.65134 Loop time of 259.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.054 hours/ns, 3.855 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 | 216.46 | 216.46 | 216.46 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065418 | 0.065418 | 0.065418 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.855 | 42.855 | 42.855 | 0.0 | 16.52 Other | | 0.01719 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10588 ave 10588 max 10588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746685 ave 746685 max 746685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746685 Ave neighs/atom = 373.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460868409805, Press = 0.11459312080217 Setting up Verlet run ... Unit style : real Current step : 109000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -255361.79 -11073.535 -257167.97 -11151.859 303.11915 303.11915 26429.085 26429.085 501.01292 507.65134 110000 -255220.31 -11067.4 -257173.95 -11152.118 327.86623 327.86623 26454.291 26454.291 -2030.5956 -2057.501 Loop time of 259.973 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.215 hours/ns, 3.847 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 | 216.96 | 216.96 | 216.96 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066478 | 0.066478 | 0.066478 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.932 | 42.932 | 42.932 | 0.0 | 16.51 Other | | 0.01714 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746645 ave 746645 max 746645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746645 Ave neighs/atom = 373.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472892679921, Press = 0.0358873787491796 Setting up Verlet run ... Unit style : real Current step : 110000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -255220.31 -11067.4 -257173.95 -11152.118 327.86623 327.86623 26454.291 26454.291 -2030.5956 -2057.501 111000 -255376.07 -11074.154 -257213.54 -11153.834 308.36992 308.36992 26466.743 26466.743 -3583.7758 -3631.2608 Loop time of 258.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.718 hours/ns, 3.873 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 | 215.37 | 215.37 | 215.37 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068048 | 0.068048 | 0.068048 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.73 | 42.73 | 42.73 | 0.0 | 16.55 Other | | 0.01731 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10589 ave 10589 max 10589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746542 ave 746542 max 746542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746542 Ave neighs/atom = 373.271 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500672175073, Press = -0.733191220152697 Setting up Verlet run ... Unit style : real Current step : 111000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -255376.07 -11074.154 -257213.54 -11153.834 308.36992 308.36992 26466.743 26466.743 -3583.7758 -3631.2608 112000 -255316.8 -11071.584 -257173.27 -11152.088 311.55897 311.55897 26423.592 26423.592 1177.6138 1193.2172 Loop time of 258.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.814 hours/ns, 3.868 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 | 215.47 | 215.47 | 215.47 | 0.0 | 83.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06705 | 0.06705 | 0.06705 | 0.0 | 0.03 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 42.976 | 42.976 | 42.976 | 0.0 | 16.62 Other | | 0.01756 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746501 ave 746501 max 746501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746501 Ave neighs/atom = 373.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.492754607154, Press = -0.905113510512083 Setting up Verlet run ... Unit style : real Current step : 112000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -255316.8 -11071.584 -257173.27 -11152.088 311.55897 311.55897 26423.592 26423.592 1177.6138 1193.2172 113000 -255432.15 -11076.586 -257288.3 -11157.077 311.50671 311.50671 26400.595 26400.595 3360.1692 3404.6915 Loop time of 259.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.000 hours/ns, 3.858 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 | 216.3 | 216.3 | 216.3 | 0.0 | 83.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066491 | 0.066491 | 0.066491 | 0.0 | 0.03 Output | 9.6798e-05 | 9.6798e-05 | 9.6798e-05 | 0.0 | 0.00 Modify | 42.822 | 42.822 | 42.822 | 0.0 | 16.52 Other | | 0.01704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746806 ave 746806 max 746806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746806 Ave neighs/atom = 373.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474540520326, Press = -0.11924887826888 Setting up Verlet run ... Unit style : real Current step : 113000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -255432.15 -11076.586 -257288.3 -11157.077 311.50671 311.50671 26400.595 26400.595 3360.1692 3404.6915 114000 -255310.35 -11071.305 -257192.07 -11152.904 315.79701 315.79701 26422.316 26422.316 1335.0073 1352.6961 Loop time of 259.038 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.955 hours/ns, 3.860 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 | 216.1 | 216.1 | 216.1 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06667 | 0.06667 | 0.06667 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.851 | 42.851 | 42.851 | 0.0 | 16.54 Other | | 0.01719 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746847 ave 746847 max 746847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746847 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464061705483, Press = 0.399281288459404 Setting up Verlet run ... Unit style : real Current step : 114000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -255310.35 -11071.305 -257192.07 -11152.904 315.79701 315.79701 26422.316 26422.316 1335.0073 1352.6961 115000 -255432.3 -11076.593 -257262.97 -11155.978 307.22895 307.22895 26452.352 26452.352 -2211.1716 -2240.4696 Loop time of 259.47 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 72.075 hours/ns, 3.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.35 | 216.35 | 216.35 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066271 | 0.066271 | 0.066271 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 43.038 | 43.038 | 43.038 | 0.0 | 16.59 Other | | 0.01705 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746769 ave 746769 max 746769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746769 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444165115952, Press = 0.118856623600167 Setting up Verlet run ... Unit style : real Current step : 115000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -255432.3 -11076.593 -257262.97 -11155.978 307.22895 307.22895 26452.352 26452.352 -2211.1716 -2240.4696 116000 -255356.12 -11073.289 -257219.07 -11154.074 312.64677 312.64677 26452.664 26452.664 -2010.6744 -2037.3158 Loop time of 258.469 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.797 hours/ns, 3.869 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 | 215.51 | 215.51 | 215.51 | 0.0 | 83.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065512 | 0.065512 | 0.065512 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 42.878 | 42.878 | 42.878 | 0.0 | 16.59 Other | | 0.01704 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746663 ave 746663 max 746663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746663 Ave neighs/atom = 373.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438281824981, Press = -0.428457487045364 Setting up Verlet run ... Unit style : real Current step : 116000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -255356.12 -11073.289 -257219.07 -11154.074 312.64677 312.64677 26452.664 26452.664 -2010.6744 -2037.3158 117000 -255381.1 -11074.372 -257267.64 -11156.181 316.60663 316.60663 26430.053 26430.053 353.39914 358.08168 Loop time of 258.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.928 hours/ns, 3.862 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 | 216.14 | 216.14 | 216.14 | 0.0 | 83.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066231 | 0.066231 | 0.066231 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 42.715 | 42.715 | 42.715 | 0.0 | 16.50 Other | | 0.01731 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746649 ave 746649 max 746649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746649 Ave neighs/atom = 373.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44310908561, Press = -0.512236915359267 Setting up Verlet run ... Unit style : real Current step : 117000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -255381.1 -11074.372 -257267.64 -11156.181 316.60663 316.60663 26430.053 26430.053 353.39914 358.08168 118000 -255366.04 -11073.72 -257209.1 -11153.642 309.30766 309.30766 26415.441 26415.441 2034.4831 2061.44 Loop time of 258.143 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.706 hours/ns, 3.874 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 | 215.44 | 215.44 | 215.44 | 0.0 | 83.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066346 | 0.066346 | 0.066346 | 0.0 | 0.03 Output | 8.297e-05 | 8.297e-05 | 8.297e-05 | 0.0 | 0.00 Modify | 42.622 | 42.622 | 42.622 | 0.0 | 16.51 Other | | 0.0173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746803 ave 746803 max 746803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746803 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.459330888233, Press = -0.186350187834698 Setting up Verlet run ... Unit style : real Current step : 118000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -255366.04 -11073.72 -257209.1 -11153.642 309.30766 309.30766 26415.441 26415.441 2034.4831 2061.44 119000 -255394.16 -11074.939 -257240.61 -11155.008 309.87731 309.87731 26420.95 26420.95 1331.9838 1349.6326 Loop time of 258.043 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.679 hours/ns, 3.875 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 | 215.14 | 215.14 | 215.14 | 0.0 | 83.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065911 | 0.065911 | 0.065911 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 42.823 | 42.823 | 42.823 | 0.0 | 16.60 Other | | 0.01705 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746702 ave 746702 max 746702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746702 Ave neighs/atom = 373.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435181294076, Press = 0.279224164491513 Setting up Verlet run ... Unit style : real Current step : 119000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -255394.16 -11074.939 -257240.61 -11155.008 309.87731 309.87731 26420.95 26420.95 1331.9838 1349.6326 120000 -255400.99 -11075.235 -257258.25 -11155.773 311.69143 311.69143 26462.531 26462.531 -3257.4798 -3300.6414 Loop time of 257.022 on 1 procs for 1000 steps with 2000 atoms Performance: 0.336 ns/day, 71.395 hours/ns, 3.891 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 | 214.26 | 214.26 | 214.26 | 0.0 | 83.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066463 | 0.066463 | 0.066463 | 0.0 | 0.03 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 42.674 | 42.674 | 42.674 | 0.0 | 16.60 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746745 ave 746745 max 746745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746745 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423944214549, Press = 0.3568964842991 Setting up Verlet run ... Unit style : real Current step : 120000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -255400.99 -11075.235 -257258.25 -11155.773 311.69143 311.69143 26462.531 26462.531 -3257.4798 -3300.6414 121000 -255330.24 -11072.167 -257229.32 -11154.519 318.71092 318.71092 26474.627 26474.627 -4366.8195 -4424.6798 Loop time of 258.301 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.750 hours/ns, 3.871 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 | 215.43 | 215.43 | 215.43 | 0.0 | 83.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066713 | 0.066713 | 0.066713 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.788 | 42.788 | 42.788 | 0.0 | 16.57 Other | | 0.01739 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746604 ave 746604 max 746604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746604 Ave neighs/atom = 373.302 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417613971311, Press = -0.525182957751808 Setting up Verlet run ... Unit style : real Current step : 121000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -255330.24 -11072.167 -257229.32 -11154.519 318.71092 318.71092 26474.627 26474.627 -4366.8195 -4424.6798 122000 -255362.26 -11073.556 -257261.96 -11155.935 318.81508 318.81508 26432.153 26432.153 120.43358 122.02932 Loop time of 257.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.612 hours/ns, 3.879 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 | 214.99 | 214.99 | 214.99 | 0.0 | 83.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066464 | 0.066464 | 0.066464 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.733 | 42.733 | 42.733 | 0.0 | 16.58 Other | | 0.01711 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10599 ave 10599 max 10599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746384 ave 746384 max 746384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746384 Ave neighs/atom = 373.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41455291294, Press = -0.429439295566566 Setting up Verlet run ... Unit style : real Current step : 122000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -255362.26 -11073.556 -257261.96 -11155.935 318.81508 318.81508 26432.153 26432.153 120.43358 122.02932 123000 -255369.66 -11073.877 -257224.47 -11154.309 311.28027 311.28027 26418.93 26418.93 1572.2538 1593.0862 Loop time of 257.943 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.651 hours/ns, 3.877 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 | 215.22 | 215.22 | 215.22 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065399 | 0.065399 | 0.065399 | 0.0 | 0.03 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 42.636 | 42.636 | 42.636 | 0.0 | 16.53 Other | | 0.01708 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10597 ave 10597 max 10597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746806 ave 746806 max 746806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746806 Ave neighs/atom = 373.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413956330855, Press = -0.186429193574961 Setting up Verlet run ... Unit style : real Current step : 123000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -255369.66 -11073.877 -257224.47 -11154.309 311.28027 311.28027 26418.93 26418.93 1572.2538 1593.0862 124000 -255338.25 -11072.514 -257221.22 -11154.168 316.00776 316.00776 26423.073 26423.073 1179.9894 1195.6243 Loop time of 257.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.626 hours/ns, 3.878 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 | 215.31 | 215.31 | 215.31 | 0.0 | 83.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066449 | 0.066449 | 0.066449 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 42.465 | 42.465 | 42.465 | 0.0 | 16.47 Other | | 0.01717 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746802 ave 746802 max 746802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746802 Ave neighs/atom = 373.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383069755777, Press = 0.153742467021716 Setting up Verlet run ... Unit style : real Current step : 124000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -255338.25 -11072.514 -257221.22 -11154.168 316.00776 316.00776 26423.073 26423.073 1179.9894 1195.6243 125000 -255428.84 -11076.443 -257235.85 -11154.802 303.25979 303.25979 26450.187 26450.187 -1880.2542 -1905.1676 Loop time of 259.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.185 hours/ns, 3.848 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 | 216.83 | 216.83 | 216.83 | 0.0 | 83.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067724 | 0.067724 | 0.067724 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 42.951 | 42.951 | 42.951 | 0.0 | 16.53 Other | | 0.01726 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746556 ave 746556 max 746556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746556 Ave neighs/atom = 373.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372732374999, Press = 0.281241502765247 Setting up Verlet run ... Unit style : real Current step : 125000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -255428.84 -11076.443 -257235.85 -11154.802 303.25979 303.25979 26450.187 26450.187 -1880.2542 -1905.1676 126000 -255316.76 -11071.582 -257169.19 -11151.912 310.88238 310.88238 26480.903 26480.903 -5014.0562 -5080.4924 Loop time of 258.607 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.835 hours/ns, 3.867 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 | 215.75 | 215.75 | 215.75 | 0.0 | 83.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065545 | 0.065545 | 0.065545 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 42.777 | 42.777 | 42.777 | 0.0 | 16.54 Other | | 0.01698 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746550 ave 746550 max 746550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746550 Ave neighs/atom = 373.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357445124576, Press = -0.462533597938754 Setting up Verlet run ... Unit style : real Current step : 126000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -255316.76 -11071.582 -257169.19 -11151.912 310.88238 310.88238 26480.903 26480.903 -5014.0562 -5080.4924 127000 -255347.49 -11072.915 -257230.13 -11154.554 315.95176 315.95176 26436.346 26436.346 -275.81921 -279.47381 Loop time of 257.997 on 1 procs for 1000 steps with 2000 atoms Performance: 0.335 ns/day, 71.666 hours/ns, 3.876 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 | 215.21 | 215.21 | 215.21 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06622 | 0.06622 | 0.06622 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 42.704 | 42.704 | 42.704 | 0.0 | 16.55 Other | | 0.01734 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10593 ave 10593 max 10593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746577 ave 746577 max 746577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746577 Ave neighs/atom = 373.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340786799757, Press = -0.504984731339557 Setting up Verlet run ... Unit style : real Current step : 127000 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -255347.49 -11072.915 -257230.13 -11154.554 315.95176 315.95176 26436.346 26436.346 -275.81921 -279.47381 128000 -255284.62 -11070.189 -257191.61 -11152.884 320.03695 320.03695 26426.251 26426.251 939.80096 952.25332 Loop time of 259.036 on 1 procs for 1000 steps with 2000 atoms Performance: 0.334 ns/day, 71.955 hours/ns, 3.860 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 | 216.1 | 216.1 | 216.1 | 0.0 | 83.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06627 | 0.06627 | 0.06627 | 0.0 | 0.03 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 42.855 | 42.855 | 42.855 | 0.0 | 16.54 Other | | 0.01749 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746728 ave 746728 max 746728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746728 Ave neighs/atom = 373.364 Neighbor list builds = 0 Dangerous builds = 0 26433.8061082823 LAMMPS calculation completed