LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. # Using KIM Simulator Model : Sim_LAMMPS_ADP_WangXuQian_2021_AuRh__SM_066295357485_000 # For Simulator : LAMMPS 30 Jul 2021 # Running on : LAMMPS 30 Jul 2021 # Lattice spacing in x,y,z = 3.7999997 3.7999997 3.7999997 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (37.999997 37.999997 37.999997) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (37.999997 37.999997 37.999997) create_atoms CPU = 0.001 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 54871.9850239767 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/SM_066295357485_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.3498742 ghost atom cutoff = 9.3498742 binsize = 4.6749371, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22827.791 -22827.791 -23000 -23000 333.15 333.15 54871.985 54871.985 3352.1802 3352.1802 1000 -22640.425 -22640.425 -22818.767 -22818.767 345.01501 345.01501 55494.495 55494.495 -3044.4422 -3044.4422 Loop time of 121.978 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.883 hours/ns, 8.198 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.18 | 121.18 | 121.18 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096414 | 0.096414 | 0.096414 | 0.0 | 0.08 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.57788 | 0.57788 | 0.57788 | 0.0 | 0.47 Other | | 0.1219 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 496000.0 ave 496000 max 496000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 496000 Ave neighs/atom = 124.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22640.425 -22640.425 -22818.767 -22818.767 345.01501 345.01501 55494.495 55494.495 -3044.4422 -3044.4422 2000 -22654.41 -22654.41 -22824.97 -22824.97 329.95874 329.95874 55432.444 55432.444 -1307.3716 -1307.3716 Loop time of 98.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.873 ns/day, 27.478 hours/ns, 10.109 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.329 | 98.329 | 98.329 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11123 | 0.11123 | 0.11123 | 0.0 | 0.11 Output | 0.00014743 | 0.00014743 | 0.00014743 | 0.0 | 0.00 Modify | 0.41315 | 0.41315 | 0.41315 | 0.0 | 0.42 Other | | 0.06887 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473526.0 ave 473526 max 473526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473526 Ave neighs/atom = 118.38150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22654.41 -22654.41 -22824.97 -22824.97 329.95874 329.95874 55432.444 55432.444 -1307.3716 -1307.3716 3000 -22650.405 -22650.405 -22829.19 -22829.19 345.87251 345.87251 55411.304 55411.304 -577.99504 -577.99504 Loop time of 80.1381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.078 ns/day, 22.261 hours/ns, 12.478 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.636 | 79.636 | 79.636 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084433 | 0.084433 | 0.084433 | 0.0 | 0.11 Output | 0.00016402 | 0.00016402 | 0.00016402 | 0.0 | 0.00 Modify | 0.36035 | 0.36035 | 0.36035 | 0.0 | 0.45 Other | | 0.05711 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474397.0 ave 474397 max 474397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474397 Ave neighs/atom = 118.59925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22650.405 -22650.405 -22829.19 -22829.19 345.87251 345.87251 55411.304 55411.304 -577.99504 -577.99504 4000 -22650.405 -22650.405 -22822.868 -22822.868 333.64076 333.64076 55412.55 55412.55 133.40375 133.40375 Loop time of 78.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.880 hours/ns, 12.696 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.295 | 78.295 | 78.295 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0816 | 0.0816 | 0.0816 | 0.0 | 0.10 Output | 0.00015146 | 0.00015146 | 0.00015146 | 0.0 | 0.00 Modify | 0.33685 | 0.33685 | 0.33685 | 0.0 | 0.43 Other | | 0.0525 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474732.0 ave 474732 max 476076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476076 Ave neighs/atom = 119.01900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22692.151 -22692.151 -22850.326 -22850.326 306.00127 306.00127 55304.69 55304.69 1275.3439 1275.3439 5000 -22695.723 -22695.723 -22847.753 -22847.753 294.11151 294.11151 55331.132 55331.132 188.68938 188.68938 Loop time of 84.5304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.022 ns/day, 23.481 hours/ns, 11.830 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 | 84.01 | 84.01 | 84.01 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074718 | 0.074718 | 0.074718 | 0.0 | 0.09 Output | 0.00021712 | 0.00021712 | 0.00021712 | 0.0 | 0.00 Modify | 0.38937 | 0.38937 | 0.38937 | 0.0 | 0.46 Other | | 0.05582 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476421.0 ave 476421 max 476421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476421 Ave neighs/atom = 119.10525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.736665282486, Press = -259.928843292769 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22695.723 -22695.723 -22847.753 -22847.753 294.11151 294.11151 55331.132 55331.132 188.68938 188.68938 6000 -22690.509 -22690.509 -22844.899 -22844.899 298.67781 298.67781 55346.925 55346.925 47.283229 47.283229 Loop time of 80.1103 on 1 procs for 1000 steps with 4000 atoms Performance: 1.079 ns/day, 22.253 hours/ns, 12.483 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.6 | 79.6 | 79.6 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090797 | 0.090797 | 0.090797 | 0.0 | 0.11 Output | 0.00012048 | 0.00012048 | 0.00012048 | 0.0 | 0.00 Modify | 0.36348 | 0.36348 | 0.36348 | 0.0 | 0.45 Other | | 0.05559 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476154.0 ave 476154 max 476154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476154 Ave neighs/atom = 119.03850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.608362669643, Press = -25.7403037011162 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.171 | 8.171 | 8.171 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22690.509 -22690.509 -22844.899 -22844.899 298.67781 298.67781 55346.925 55346.925 47.283229 47.283229 7000 -22697.067 -22697.067 -22846.129 -22846.129 288.36995 288.36995 55363.082 55363.082 -1265.6753 -1265.6753 Loop time of 74.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.729 hours/ns, 13.400 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.177 | 74.177 | 74.177 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069106 | 0.069106 | 0.069106 | 0.0 | 0.09 Output | 0.00010496 | 0.00010496 | 0.00010496 | 0.0 | 0.00 Modify | 0.32957 | 0.32957 | 0.32957 | 0.0 | 0.44 Other | | 0.0499 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475909.0 ave 475909 max 475909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475909 Ave neighs/atom = 118.97725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.001207134705, Press = -13.4415287445363 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22697.067 -22697.067 -22846.129 -22846.129 288.36995 288.36995 55363.082 55363.082 -1265.6753 -1265.6753 8000 -22690.863 -22690.863 -22843.419 -22843.419 295.13055 295.13055 55386.88 55386.88 -1932.2324 -1932.2324 Loop time of 71.2357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.823 | 70.823 | 70.823 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065478 | 0.065478 | 0.065478 | 0.0 | 0.09 Output | 0.0001129 | 0.0001129 | 0.0001129 | 0.0 | 0.00 Modify | 0.30045 | 0.30045 | 0.30045 | 0.0 | 0.42 Other | | 0.04644 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201.00 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475540.0 ave 475540 max 475540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475540 Ave neighs/atom = 118.88500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.240578850608, Press = -11.5747577998528 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22690.863 -22690.863 -22843.419 -22843.419 295.13055 295.13055 55386.88 55386.88 -1932.2324 -1932.2324 9000 -22693.699 -22693.699 -22844.571 -22844.571 291.87094 291.87094 55347.558 55347.558 -283.9548 -283.9548 Loop time of 67.8612 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.736 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.465 | 67.465 | 67.465 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063495 | 0.063495 | 0.063495 | 0.0 | 0.09 Output | 0.00010957 | 0.00010957 | 0.00010957 | 0.0 | 0.00 Modify | 0.28861 | 0.28861 | 0.28861 | 0.0 | 0.43 Other | | 0.04425 | | |6 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476815.0 ave 476815 max 476815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476815 Ave neighs/atom = 119.20375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.579204539833, Press = 7.08344299859246 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22715.515 -22715.515 -22857.287 -22857.287 274.26611 274.26611 55300.486 55300.486 36.18385 36.18385 10000 -22714.966 -22714.966 -22854.679 -22854.679 270.28531 270.28531 55305.156 55305.156 278.56581 278.56581 Loop time of 67.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 1.274 ns/day, 18.842 hours/ns, 14.743 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.434 | 67.434 | 67.434 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064525 | 0.064525 | 0.064525 | 0.0 | 0.10 Output | 0.00010251 | 0.00010251 | 0.00010251 | 0.0 | 0.00 Modify | 0.28785 | 0.28785 | 0.28785 | 0.0 | 0.42 Other | | 0.044 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476736.0 ave 476736 max 476736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476736 Ave neighs/atom = 119.18400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409744168489, Press = -2.13367686471223 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22714.966 -22714.966 -22854.679 -22854.679 270.28531 270.28531 55305.156 55305.156 278.56581 278.56581 11000 -22717.777 -22717.777 -22858.029 -22858.029 271.32786 271.32786 55240.249 55240.249 2894.7298 2894.7298 Loop time of 67.6095 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.780 hours/ns, 14.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.214 | 67.214 | 67.214 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064278 | 0.064278 | 0.064278 | 0.0 | 0.10 Output | 0.00010487 | 0.00010487 | 0.00010487 | 0.0 | 0.00 Modify | 0.28753 | 0.28753 | 0.28753 | 0.0 | 0.43 Other | | 0.04373 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476586.0 ave 476586 max 476586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476586 Ave neighs/atom = 119.14650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260822824375, Press = 7.50998798984755 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22717.777 -22717.777 -22858.029 -22858.029 271.32786 271.32786 55240.249 55240.249 2894.7298 2894.7298 12000 -22713.674 -22713.674 -22854.171 -22854.171 271.80032 271.80032 55347.575 55347.575 -1687.338 -1687.338 Loop time of 66.0074 on 1 procs for 1000 steps with 4000 atoms Performance: 1.309 ns/day, 18.335 hours/ns, 15.150 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.612 | 65.612 | 65.612 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064566 | 0.064566 | 0.064566 | 0.0 | 0.10 Output | 0.00010879 | 0.00010879 | 0.00010879 | 0.0 | 0.00 Modify | 0.28702 | 0.28702 | 0.28702 | 0.0 | 0.43 Other | | 0.04382 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477662.0 ave 477662 max 477662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477662 Ave neighs/atom = 119.41550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.177769281955, Press = 2.80036101236084 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22713.674 -22713.674 -22854.171 -22854.171 271.80032 271.80032 55347.575 55347.575 -1687.338 -1687.338 13000 -22716.662 -22716.662 -22856.349 -22856.349 270.23354 270.23354 55282.057 55282.057 1172.3988 1172.3988 Loop time of 65.6868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.246 hours/ns, 15.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.292 | 65.292 | 65.292 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064321 | 0.064321 | 0.064321 | 0.0 | 0.10 Output | 9.917e-05 | 9.917e-05 | 9.917e-05 | 0.0 | 0.00 Modify | 0.2865 | 0.2865 | 0.2865 | 0.0 | 0.44 Other | | 0.04368 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475969.0 ave 475969 max 475969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475969 Ave neighs/atom = 118.99225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.306780418503, Press = 0.590528313473062 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22716.662 -22716.662 -22856.349 -22856.349 270.23354 270.23354 55282.057 55282.057 1172.3988 1172.3988 14000 -22709.883 -22709.883 -22851.331 -22851.331 273.64224 273.64224 55296.068 55296.068 1119.0587 1119.0587 Loop time of 65.6808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.245 hours/ns, 15.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.286 | 65.286 | 65.286 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064508 | 0.064508 | 0.064508 | 0.0 | 0.10 Output | 0.00010275 | 0.00010275 | 0.00010275 | 0.0 | 0.00 Modify | 0.2872 | 0.2872 | 0.2872 | 0.0 | 0.44 Other | | 0.04343 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476982.0 ave 476982 max 476982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476982 Ave neighs/atom = 119.24550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.401624502484, Press = 1.89383334452846 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22709.883 -22709.883 -22851.331 -22851.331 273.64224 273.64224 55296.068 55296.068 1119.0587 1119.0587 15000 -22714.659 -22714.659 -22854.721 -22854.721 270.95881 270.95881 55336.924 55336.924 -1169.9147 -1169.9147 Loop time of 65.3783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.161 hours/ns, 15.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.984 | 64.984 | 64.984 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064283 | 0.064283 | 0.064283 | 0.0 | 0.10 Output | 0.00010796 | 0.00010796 | 0.00010796 | 0.0 | 0.00 Modify | 0.28679 | 0.28679 | 0.28679 | 0.0 | 0.44 Other | | 0.04308 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476633.0 ave 476633 max 476633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476633 Ave neighs/atom = 119.15825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496846056049, Press = 3.8412442453347 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22714.659 -22714.659 -22854.721 -22854.721 270.95881 270.95881 55336.924 55336.924 -1169.9147 -1169.9147 16000 -22717.286 -22717.286 -22857.778 -22857.778 271.79138 271.79138 55333.931 55333.931 -1423.1692 -1423.1692 Loop time of 64.8736 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.020 hours/ns, 15.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.479 | 64.479 | 64.479 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064661 | 0.064661 | 0.064661 | 0.0 | 0.10 Output | 0.0001028 | 0.0001028 | 0.0001028 | 0.0 | 0.00 Modify | 0.28628 | 0.28628 | 0.28628 | 0.0 | 0.44 Other | | 0.04331 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476125.0 ave 476125 max 476125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476125 Ave neighs/atom = 119.03125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462319621635, Press = -4.32128762976877 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22717.286 -22717.286 -22857.778 -22857.778 271.79138 271.79138 55333.931 55333.931 -1423.1692 -1423.1692 17000 -22713.361 -22713.361 -22854.658 -22854.658 273.34936 273.34936 55259.424 55259.424 2505.0944 2505.0944 Loop time of 65.9135 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.309 hours/ns, 15.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.52 | 65.52 | 65.52 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064302 | 0.064302 | 0.064302 | 0.0 | 0.10 Output | 0.00010156 | 0.00010156 | 0.00010156 | 0.0 | 0.00 Modify | 0.28638 | 0.28638 | 0.28638 | 0.0 | 0.43 Other | | 0.0432 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476209.0 ave 476209 max 476209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476209 Ave neighs/atom = 119.05225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423709384744, Press = 4.26555556664748 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22713.361 -22713.361 -22854.658 -22854.658 273.34936 273.34936 55259.424 55259.424 2505.0944 2505.0944 18000 -22715.809 -22715.809 -22856.665 -22856.665 272.49507 272.49507 55354.496 55354.496 -2294.1036 -2294.1036 Loop time of 65.5958 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.221 hours/ns, 15.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.201 | 65.201 | 65.201 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064477 | 0.064477 | 0.064477 | 0.0 | 0.10 Output | 0.00010118 | 0.00010118 | 0.00010118 | 0.0 | 0.00 Modify | 0.28659 | 0.28659 | 0.28659 | 0.0 | 0.44 Other | | 0.04322 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477243.0 ave 477243 max 477243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477243 Ave neighs/atom = 119.31075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368932886875, Press = -0.719250242481766 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22715.809 -22715.809 -22856.665 -22856.665 272.49507 272.49507 55354.496 55354.496 -2294.1036 -2294.1036 19000 -22716.77 -22716.77 -22856.796 -22856.796 270.88998 270.88998 55271.61 55271.61 1663.998 1663.998 Loop time of 66.7266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.295 ns/day, 18.535 hours/ns, 14.987 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.333 | 66.333 | 66.333 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064025 | 0.064025 | 0.064025 | 0.0 | 0.10 Output | 0.00010243 | 0.00010243 | 0.00010243 | 0.0 | 0.00 Modify | 0.28629 | 0.28629 | 0.28629 | 0.0 | 0.43 Other | | 0.04295 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475937.0 ave 475937 max 475937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475937 Ave neighs/atom = 118.98425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34676938573, Press = 1.38590585078317 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22716.77 -22716.77 -22856.796 -22856.796 270.88998 270.88998 55271.61 55271.61 1663.998 1663.998 20000 -22714.287 -22714.287 -22855.934 -22855.934 274.02648 274.02648 55315.321 55315.321 -241.40517 -241.40517 Loop time of 65.7334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.314 ns/day, 18.259 hours/ns, 15.213 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.339 | 65.339 | 65.339 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064333 | 0.064333 | 0.064333 | 0.0 | 0.10 Output | 0.00010354 | 0.00010354 | 0.00010354 | 0.0 | 0.00 Modify | 0.28676 | 0.28676 | 0.28676 | 0.0 | 0.44 Other | | 0.04322 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477151.0 ave 477151 max 477151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477151 Ave neighs/atom = 119.28775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.23682512267, Press = 0.774631759747756 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22714.287 -22714.287 -22855.934 -22855.934 274.02648 274.02648 55315.321 55315.321 -241.40517 -241.40517 21000 -22717.461 -22717.461 -22856.78 -22856.78 269.52238 269.52238 55306.344 55306.344 -12.067191 -12.067191 Loop time of 66.4052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.012 | 66.012 | 66.012 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064089 | 0.064089 | 0.064089 | 0.0 | 0.10 Output | 9.6212e-05 | 9.6212e-05 | 9.6212e-05 | 0.0 | 0.00 Modify | 0.28578 | 0.28578 | 0.28578 | 0.0 | 0.43 Other | | 0.04328 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476473.0 ave 476473 max 476473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476473 Ave neighs/atom = 119.11825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232657252519, Press = 1.65863898102218 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22717.461 -22717.461 -22856.78 -22856.78 269.52238 269.52238 55306.344 55306.344 -12.067191 -12.067191 22000 -22714.843 -22714.843 -22855.877 -22855.877 272.83984 272.83984 55302.359 55302.359 318.46022 318.46022 Loop time of 65.5602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.211 hours/ns, 15.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.167 | 65.167 | 65.167 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063653 | 0.063653 | 0.063653 | 0.0 | 0.10 Output | 9.5166e-05 | 9.5166e-05 | 9.5166e-05 | 0.0 | 0.00 Modify | 0.28556 | 0.28556 | 0.28556 | 0.0 | 0.44 Other | | 0.04385 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476624.0 ave 476624 max 476624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476624 Ave neighs/atom = 119.15600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.218873022145, Press = -1.68054953912334 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22714.843 -22714.843 -22855.877 -22855.877 272.83984 272.83984 55302.359 55302.359 318.46022 318.46022 23000 -22719.968 -22719.968 -22858.513 -22858.513 268.02459 268.02459 55262.623 55262.623 1887.2053 1887.2053 Loop time of 65.9163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.310 hours/ns, 15.171 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.524 | 65.524 | 65.524 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063533 | 0.063533 | 0.063533 | 0.0 | 0.10 Output | 9.6852e-05 | 9.6852e-05 | 9.6852e-05 | 0.0 | 0.00 Modify | 0.28486 | 0.28486 | 0.28486 | 0.0 | 0.43 Other | | 0.04364 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476801.0 ave 476801 max 476801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476801 Ave neighs/atom = 119.20025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.100893571418, Press = 3.35429798058663 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22719.968 -22719.968 -22858.513 -22858.513 268.02459 268.02459 55262.623 55262.623 1887.2053 1887.2053 24000 -22715.418 -22715.418 -22854.253 -22854.253 268.58611 268.58611 55345.885 55345.885 -1479.2616 -1479.2616 Loop time of 66.0746 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.354 hours/ns, 15.134 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.682 | 65.682 | 65.682 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063769 | 0.063769 | 0.063769 | 0.0 | 0.10 Output | 0.00011306 | 0.00011306 | 0.00011306 | 0.0 | 0.00 Modify | 0.28521 | 0.28521 | 0.28521 | 0.0 | 0.43 Other | | 0.04346 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 477297.0 ave 477297 max 477297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 477297 Ave neighs/atom = 119.32425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.07836685418, Press = -0.427430453558026 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22715.418 -22715.418 -22854.253 -22854.253 268.58611 268.58611 55345.885 55345.885 -1479.2616 -1479.2616 25000 -22711.656 -22711.656 -22854.578 -22854.578 276.49275 276.49275 55282.531 55282.531 1556.5694 1556.5694 Loop time of 66.0546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.308 ns/day, 18.349 hours/ns, 15.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.663 | 65.663 | 65.663 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063679 | 0.063679 | 0.063679 | 0.0 | 0.10 Output | 9.769e-05 | 9.769e-05 | 9.769e-05 | 0.0 | 0.00 Modify | 0.28501 | 0.28501 | 0.28501 | 0.0 | 0.43 Other | | 0.04334 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475986.0 ave 475986 max 475986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475986 Ave neighs/atom = 118.99650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.070560555382, Press = 0.241637999428463 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22711.656 -22711.656 -22854.578 -22854.578 276.49275 276.49275 55282.531 55282.531 1556.5694 1556.5694 26000 -22712.536 -22712.536 -22854.287 -22854.287 274.22756 274.22756 55307.407 55307.407 408.02068 408.02068 Loop time of 66.2161 on 1 procs for 1000 steps with 4000 atoms Performance: 1.305 ns/day, 18.393 hours/ns, 15.102 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.823 | 65.823 | 65.823 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063798 | 0.063798 | 0.063798 | 0.0 | 0.10 Output | 9.463e-05 | 9.463e-05 | 9.463e-05 | 0.0 | 0.00 Modify | 0.28525 | 0.28525 | 0.28525 | 0.0 | 0.43 Other | | 0.04357 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476928.0 ave 476928 max 476928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476928 Ave neighs/atom = 119.23200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.085170350223, Press = 1.33276449738573 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22712.536 -22712.536 -22854.287 -22854.287 274.22756 274.22756 55307.407 55307.407 408.02068 408.02068 27000 -22713.383 -22713.383 -22855.144 -22855.144 274.24757 274.24757 55290.375 55290.375 1032.9612 1032.9612 Loop time of 65.0035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.057 hours/ns, 15.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.611 | 64.611 | 64.611 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063664 | 0.063664 | 0.063664 | 0.0 | 0.10 Output | 9.4612e-05 | 9.4612e-05 | 9.4612e-05 | 0.0 | 0.00 Modify | 0.28492 | 0.28492 | 0.28492 | 0.0 | 0.44 Other | | 0.04333 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476598.0 ave 476598 max 476598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476598 Ave neighs/atom = 119.14950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166867344924, Press = 0.978733957975864 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22713.383 -22713.383 -22855.144 -22855.144 274.24757 274.24757 55290.375 55290.375 1032.9612 1032.9612 28000 -22716.292 -22716.292 -22856.145 -22856.145 270.55353 270.55353 55330.162 55330.162 -1045.5848 -1045.5848 Loop time of 67.3675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.283 ns/day, 18.713 hours/ns, 14.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.975 | 66.975 | 66.975 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064187 | 0.064187 | 0.064187 | 0.0 | 0.10 Output | 9.4477e-05 | 9.4477e-05 | 9.4477e-05 | 0.0 | 0.00 Modify | 0.28532 | 0.28532 | 0.28532 | 0.0 | 0.42 Other | | 0.04293 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476838.0 ave 476838 max 476838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476838 Ave neighs/atom = 119.20950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.21350865509, Press = -0.438595371455652 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 .172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22673.121 -22673.121 -22832.736 -22832.736 308.78572 308.78572 55375.323 55375.323 305.3836 305.3836 29000 -22678.247 -22678.247 -22835.688 -22835.688 304.58073 304.58073 55385.579 55385.579 -602.05106 -602.05106 Loop time of 65.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.121 hours/ns, 15.329 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.832 | 64.832 | 64.832 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064281 | 0.064281 | 0.064281 | 0.0 | 0.10 Output | 0.0001042 | 0.0001042 | 0.0001042 | 0.0 | 0.00 Modify | 0.29544 | 0.29544 | 0.29544 | 0.0 | 0.45 Other | | 0.04323 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475322.0 ave 475322 max 475322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475322 Ave neighs/atom = 118.83050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370705519838, Press = 0.441825532320653 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22678.247 -22678.247 -22835.688 -22835.688 304.58073 304.58073 55385.579 55385.579 -602.05106 -602.05106 30000 -22671.576 -22671.576 -22833.108 -22833.108 312.49588 312.49588 55429.622 55429.622 -2286.4042 -2286.4042 Loop time of 64.7045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.973 hours/ns, 15.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.301 | 64.301 | 64.301 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064307 | 0.064307 | 0.064307 | 0.0 | 0.10 Output | 0.00010609 | 0.00010609 | 0.00010609 | 0.0 | 0.00 Modify | 0.29588 | 0.29588 | 0.29588 | 0.0 | 0.46 Other | | 0.04322 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475176.0 ave 475176 max 475176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475176 Ave neighs/atom = 118.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.286854867467, Press = 0.728614742215914 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22671.576 -22671.576 -22833.108 -22833.108 312.49588 312.49588 55429.622 55429.622 -2286.4042 -2286.4042 31000 -22675.19 -22675.19 -22836.436 -22836.436 311.94076 311.94076 55397.444 55397.444 -1213.5675 -1213.5675 Loop time of 63.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.726 hours/ns, 15.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.41 | 63.41 | 63.41 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064115 | 0.064115 | 0.064115 | 0.0 | 0.10 Output | 0.00010833 | 0.00010833 | 0.00010833 | 0.0 | 0.00 Modify | 0.29569 | 0.29569 | 0.29569 | 0.0 | 0.46 Other | | 0.04314 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474424.0 ave 474424 max 474424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474424 Ave neighs/atom = 118.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.278950028798, Press = 2.28425169711105 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22675.19 -22675.19 -22836.436 -22836.436 311.94076 311.94076 55397.444 55397.444 -1213.5675 -1213.5675 32000 -22665.503 -22665.503 -22829.358 -22829.358 316.98898 316.98898 55389.831 55389.831 230.6183 230.6183 Loop time of 63.7801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.717 hours/ns, 15.679 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.376 | 63.376 | 63.376 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064511 | 0.064511 | 0.064511 | 0.0 | 0.10 Output | 0.00010496 | 0.00010496 | 0.00010496 | 0.0 | 0.00 Modify | 0.29621 | 0.29621 | 0.29621 | 0.0 | 0.46 Other | | 0.043 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474944.0 ave 474944 max 474944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474944 Ave neighs/atom = 118.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.356387041609, Press = 1.98173212790153 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22665.503 -22665.503 -22829.358 -22829.358 316.98898 316.98898 55389.831 55389.831 230.6183 230.6183 33000 -22672.57 -22672.57 -22831.685 -22831.685 307.81857 307.81857 55364.66 55364.66 971.21421 971.21421 Loop time of 64.1266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.813 hours/ns, 15.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.723 | 63.723 | 63.723 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064349 | 0.064349 | 0.064349 | 0.0 | 0.10 Output | 0.00010296 | 0.00010296 | 0.00010296 | 0.0 | 0.00 Modify | 0.29603 | 0.29603 | 0.29603 | 0.0 | 0.46 Other | | 0.04306 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475007.0 ave 475007 max 475007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475007 Ave neighs/atom = 118.75175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.338834200961, Press = 1.32281425445122 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22672.57 -22672.57 -22831.685 -22831.685 307.81857 307.81857 55364.66 55364.66 971.21421 971.21421 34000 -22672.674 -22672.674 -22835.72 -22835.72 315.42326 315.42326 55405.529 55405.529 -1451.3914 -1451.3914 Loop time of 63.84 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.733 hours/ns, 15.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.437 | 63.437 | 63.437 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064313 | 0.064313 | 0.064313 | 0.0 | 0.10 Output | 0.00010543 | 0.00010543 | 0.00010543 | 0.0 | 0.00 Modify | 0.29578 | 0.29578 | 0.29578 | 0.0 | 0.46 Other | | 0.04293 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8198.00 ave 8198 max 8198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475436.0 ave 475436 max 475436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475436 Ave neighs/atom = 118.85900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301568693792, Press = 0.948935156299518 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22672.674 -22672.674 -22835.72 -22835.72 315.42326 315.42326 55405.529 55405.529 -1451.3914 -1451.3914 35000 -22672.822 -22672.822 -22836.108 -22836.108 315.88725 315.88725 55391.987 55391.987 -989.90271 -989.90271 Loop time of 64.1801 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.828 hours/ns, 15.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.777 | 63.777 | 63.777 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064126 | 0.064126 | 0.064126 | 0.0 | 0.10 Output | 0.00011193 | 0.00011193 | 0.00011193 | 0.0 | 0.00 Modify | 0.29608 | 0.29608 | 0.29608 | 0.0 | 0.46 Other | | 0.04324 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474866.0 ave 474866 max 474866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474866 Ave neighs/atom = 118.71650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.231733912947, Press = 0.829045628100631 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22672.822 -22672.822 -22836.108 -22836.108 315.88725 315.88725 55391.987 55391.987 -989.90271 -989.90271 36000 -22674.466 -22674.466 -22833.175 -22833.175 307.0326 307.0326 55350.235 55350.235 1402.9809 1402.9809 Loop time of 63.8534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.353 ns/day, 17.737 hours/ns, 15.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.451 | 63.451 | 63.451 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064042 | 0.064042 | 0.064042 | 0.0 | 0.10 Output | 0.00011529 | 0.00011529 | 0.00011529 | 0.0 | 0.00 Modify | 0.29581 | 0.29581 | 0.29581 | 0.0 | 0.46 Other | | 0.04264 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475110.0 ave 475110 max 475110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475110 Ave neighs/atom = 118.77750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.200916002206, Press = 1.74627561734834 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22674.466 -22674.466 -22833.175 -22833.175 307.0326 307.0326 55350.235 55350.235 1402.9809 1402.9809 37000 -22668.812 -22668.812 -22832.553 -22832.553 316.76964 316.76964 55308.891 55308.891 3551.8801 3551.8801 Loop time of 63.8247 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.729 hours/ns, 15.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.423 | 63.423 | 63.423 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063778 | 0.063778 | 0.063778 | 0.0 | 0.10 Output | 9.8243e-05 | 9.8243e-05 | 9.8243e-05 | 0.0 | 0.00 Modify | 0.29563 | 0.29563 | 0.29563 | 0.0 | 0.46 Other | | 0.04265 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475825.0 ave 475825 max 475825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475825 Ave neighs/atom = 118.95625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.203111128902, Press = 1.65224632523979 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22668.812 -22668.812 -22832.553 -22832.553 316.76964 316.76964 55308.891 55308.891 3551.8801 3551.8801 38000 -22673.728 -22673.728 -22835.136 -22835.136 312.25578 312.25578 55319.19 55319.19 2550.2103 2550.2103 Loop time of 63.7996 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.396 | 63.396 | 63.396 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064604 | 0.064604 | 0.064604 | 0.0 | 0.10 Output | 0.00010299 | 0.00010299 | 0.00010299 | 0.0 | 0.00 Modify | 0.29612 | 0.29612 | 0.29612 | 0.0 | 0.46 Other | | 0.0428 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474702.0 ave 474702 max 474702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474702 Ave neighs/atom = 118.67550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476212655469, Press = -1.24028521829168 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22651.246 -22651.246 -22824.655 -22824.655 335.47314 335.47314 55368.231 55368.231 1920.0293 1920.0293 39000 -22652.328 -22652.328 -22822.203 -22822.203 328.63555 328.63555 55432.159 55432.159 -884.73424 -884.73424 Loop time of 63.9288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.758 hours/ns, 15.642 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.539 | 63.539 | 63.539 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063079 | 0.063079 | 0.063079 | 0.0 | 0.10 Output | 8.9475e-05 | 8.9475e-05 | 8.9475e-05 | 0.0 | 0.00 Modify | 0.28327 | 0.28327 | 0.28327 | 0.0 | 0.44 Other | | 0.04292 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475369.0 ave 475369 max 475369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475369 Ave neighs/atom = 118.84225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.485231241587, Press = 1.50611275791137 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22652.328 -22652.328 -22822.203 -22822.203 328.63555 328.63555 55432.159 55432.159 -884.73424 -884.73424 40000 -22651.24 -22651.24 -22826.412 -22826.412 338.88322 338.88322 55393.449 55393.449 504.73936 504.73936 Loop time of 63.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.722 hours/ns, 15.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.42 | 63.42 | 63.42 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062571 | 0.062571 | 0.062571 | 0.0 | 0.10 Output | 7.8352e-05 | 7.8352e-05 | 7.8352e-05 | 0.0 | 0.00 Modify | 0.2785 | 0.2785 | 0.2785 | 0.0 | 0.44 Other | | 0.03836 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474492.0 ave 474492 max 474492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474492 Ave neighs/atom = 118.62300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453728966263, Press = 1.46376391355263 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22651.24 -22651.24 -22826.412 -22826.412 338.88322 338.88322 55393.449 55393.449 504.73936 504.73936 41000 -22651.288 -22651.288 -22821.516 -22821.516 329.31719 329.31719 55398.649 55398.649 890.34377 890.34377 Loop time of 64.5045 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.918 hours/ns, 15.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.127 | 64.127 | 64.127 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062404 | 0.062404 | 0.062404 | 0.0 | 0.10 Output | 7.6928e-05 | 7.6928e-05 | 7.6928e-05 | 0.0 | 0.00 Modify | 0.2778 | 0.2778 | 0.2778 | 0.0 | 0.43 Other | | 0.0376 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475020.0 ave 475020 max 475020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475020 Ave neighs/atom = 118.75500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.462537227559, Press = -0.0781981403392195 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22651.288 -22651.288 -22821.516 -22821.516 329.31719 329.31719 55398.649 55398.649 890.34377 890.34377 42000 -22649.695 -22649.695 -22822.3 -22822.3 333.9153 333.9153 55452.739 55452.739 -1777.2473 -1777.2473 Loop time of 64.1699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.346 ns/day, 17.825 hours/ns, 15.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.792 | 63.792 | 63.792 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062763 | 0.062763 | 0.062763 | 0.0 | 0.10 Output | 7.9692e-05 | 7.9692e-05 | 7.9692e-05 | 0.0 | 0.00 Modify | 0.27775 | 0.27775 | 0.27775 | 0.0 | 0.43 Other | | 0.03763 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201.00 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474831.0 ave 474831 max 474831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474831 Ave neighs/atom = 118.70775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.478557407896, Press = 1.33247042738426 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22649.695 -22649.695 -22822.3 -22822.3 333.9153 333.9153 55452.739 55452.739 -1777.2473 -1777.2473 43000 -22656.207 -22656.207 -22823.731 -22823.731 324.0868 324.0868 55301.514 55301.514 5078.6102 5078.6102 Loop time of 65.8823 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.301 hours/ns, 15.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.504 | 65.504 | 65.504 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062526 | 0.062526 | 0.062526 | 0.0 | 0.09 Output | 7.5867e-05 | 7.5867e-05 | 7.5867e-05 | 0.0 | 0.00 Modify | 0.27793 | 0.27793 | 0.27793 | 0.0 | 0.42 Other | | 0.03769 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474062.0 ave 474062 max 474062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474062 Ave neighs/atom = 118.51550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455574065545, Press = 0.756655532768728 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22656.207 -22656.207 -22823.731 -22823.731 324.0868 324.0868 55301.514 55301.514 5078.6102 5078.6102 44000 -22652.211 -22652.211 -22821.758 -22821.758 327.9998 327.9998 55448.917 55448.917 -1604.6359 -1604.6359 Loop time of 65.3217 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.145 hours/ns, 15.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.944 | 64.944 | 64.944 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062448 | 0.062448 | 0.062448 | 0.0 | 0.10 Output | 8.5263e-05 | 8.5263e-05 | 8.5263e-05 | 0.0 | 0.00 Modify | 0.27751 | 0.27751 | 0.27751 | 0.0 | 0.42 Other | | 0.03764 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 476157.0 ave 476157 max 476157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 476157 Ave neighs/atom = 119.03925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430727954965, Press = 0.0780567993831774 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22652.211 -22652.211 -22821.758 -22821.758 327.9998 327.9998 55448.917 55448.917 -1604.6359 -1604.6359 45000 -22654.893 -22654.893 -22825.239 -22825.239 329.54649 329.54649 55357.029 55357.029 2207.41 2207.41 Loop time of 64.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.012 hours/ns, 15.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.465 | 64.465 | 64.465 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062597 | 0.062597 | 0.062597 | 0.0 | 0.10 Output | 7.4304e-05 | 7.4304e-05 | 7.4304e-05 | 0.0 | 0.00 Modify | 0.2775 | 0.2775 | 0.2775 | 0.0 | 0.43 Other | | 0.03755 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474125.0 ave 474125 max 474125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474125 Ave neighs/atom = 118.53125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366091229246, Press = 0.889515424834416 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22654.893 -22654.893 -22825.239 -22825.239 329.54649 329.54649 55357.029 55357.029 2207.41 2207.41 46000 -22654.34 -22654.34 -22825.1 -22825.1 330.34733 330.34733 55418.438 55418.438 -745.02441 -745.02441 Loop time of 65.12 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.089 hours/ns, 15.356 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.743 | 64.743 | 64.743 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062217 | 0.062217 | 0.062217 | 0.0 | 0.10 Output | 8.8958e-05 | 8.8958e-05 | 8.8958e-05 | 0.0 | 0.00 Modify | 0.27744 | 0.27744 | 0.27744 | 0.0 | 0.43 Other | | 0.03762 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475363.0 ave 475363 max 475363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475363 Ave neighs/atom = 118.84075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.37785234802, Press = -0.319309565339763 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22654.34 -22654.34 -22825.1 -22825.1 330.34733 330.34733 55418.438 55418.438 -745.02441 -745.02441 47000 -22646.323 -22646.323 -22821.491 -22821.491 338.87448 338.87448 55438.292 55438.292 -1027.3404 -1027.3404 Loop time of 64.9894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.053 hours/ns, 15.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.612 | 64.612 | 64.612 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062819 | 0.062819 | 0.062819 | 0.0 | 0.10 Output | 7.3013e-05 | 7.3013e-05 | 7.3013e-05 | 0.0 | 0.00 Modify | 0.27725 | 0.27725 | 0.27725 | 0.0 | 0.43 Other | | 0.03763 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474612.0 ave 474612 max 474612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474612 Ave neighs/atom = 118.65300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.404880832703, Press = 0.855818567220152 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22646.323 -22646.323 -22821.491 -22821.491 338.87448 338.87448 55438.292 55438.292 -1027.3404 -1027.3404 48000 -22653.03 -22653.03 -22826.307 -22826.307 335.21666 335.21666 55393.013 55393.013 517.77443 517.77443 Loop time of 65.0964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.082 hours/ns, 15.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.719 | 64.719 | 64.719 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062254 | 0.062254 | 0.062254 | 0.0 | 0.10 Output | 7.2899e-05 | 7.2899e-05 | 7.2899e-05 | 0.0 | 0.00 Modify | 0.27738 | 0.27738 | 0.27738 | 0.0 | 0.43 Other | | 0.03753 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474131.0 ave 474131 max 474131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474131 Ave neighs/atom = 118.53275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.431580001098, Press = 0.555794516405204 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22653.03 -22653.03 -22826.307 -22826.307 335.21666 335.21666 55393.013 55393.013 517.77443 517.77443 49000 -22646.303 -22646.303 -22822.855 -22822.855 341.55198 341.55198 55403.251 55403.251 415.59492 415.59492 Loop time of 65.6236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.229 hours/ns, 15.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.246 | 65.246 | 65.246 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062427 | 0.062427 | 0.062427 | 0.0 | 0.10 Output | 7.3552e-05 | 7.3552e-05 | 7.3552e-05 | 0.0 | 0.00 Modify | 0.27743 | 0.27743 | 0.27743 | 0.0 | 0.42 Other | | 0.03764 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474980.0 ave 474980 max 474980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474980 Ave neighs/atom = 118.74500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.469989845568, Press = 0.304533073675577 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22646.303 -22646.303 -22822.855 -22822.855 341.55198 341.55198 55403.251 55403.251 415.59492 415.59492 50000 -22653.744 -22653.744 -22823.251 -22823.251 327.92332 327.92332 55429.723 55429.723 -963.83783 -963.83783 Loop time of 65.4629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.184 hours/ns, 15.276 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.086 | 65.086 | 65.086 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062046 | 0.062046 | 0.062046 | 0.0 | 0.09 Output | 7.4778e-05 | 7.4778e-05 | 7.4778e-05 | 0.0 | 0.00 Modify | 0.27753 | 0.27753 | 0.27753 | 0.0 | 0.42 Other | | 0.03758 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474771.0 ave 474771 max 474771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474771 Ave neighs/atom = 118.69275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.480549681816, Press = 0.610916820389429 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22653.744 -22653.744 -22823.251 -22823.251 327.92332 327.92332 55429.723 55429.723 -963.83783 -963.83783 51000 -22643.281 -22643.281 -22820.947 -22820.947 343.70648 343.70648 55364.965 55364.965 2495.9057 2495.9057 Loop time of 65.3897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.321 ns/day, 18.164 hours/ns, 15.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.012 | 65.012 | 65.012 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062359 | 0.062359 | 0.062359 | 0.0 | 0.10 Output | 7.418e-05 | 7.418e-05 | 7.418e-05 | 0.0 | 0.00 Modify | 0.27745 | 0.27745 | 0.27745 | 0.0 | 0.42 Other | | 0.03752 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474424.0 ave 474424 max 474424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474424 Ave neighs/atom = 118.60600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.506780658714, Press = 0.38976168379513 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22643.281 -22643.281 -22820.947 -22820.947 343.70648 343.70648 55364.965 55364.965 2495.9057 2495.9057 52000 -22653.846 -22653.846 -22822.629 -22822.629 326.52237 326.52237 55487.871 55487.871 -3624.8598 -3624.8598 Loop time of 65.4844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.319 ns/day, 18.190 hours/ns, 15.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.107 | 65.107 | 65.107 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062386 | 0.062386 | 0.062386 | 0.0 | 0.10 Output | 7.3381e-05 | 7.3381e-05 | 7.3381e-05 | 0.0 | 0.00 Modify | 0.27741 | 0.27741 | 0.27741 | 0.0 | 0.42 Other | | 0.03759 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475260.0 ave 475260 max 475260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475260 Ave neighs/atom = 118.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.523412475779, Press = -0.285936068902014 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22653.846 -22653.846 -22822.629 -22822.629 326.52237 326.52237 55487.871 55487.871 -3624.8598 -3624.8598 53000 -22645.554 -22645.554 -22821.703 -22821.703 340.77218 340.77218 55394.222 55394.222 991.2146 991.2146 Loop time of 65.8715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.298 hours/ns, 15.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.494 | 65.494 | 65.494 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062401 | 0.062401 | 0.062401 | 0.0 | 0.09 Output | 9.3926e-05 | 9.3926e-05 | 9.3926e-05 | 0.0 | 0.00 Modify | 0.27751 | 0.27751 | 0.27751 | 0.0 | 0.42 Other | | 0.03761 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473620.0 ave 473620 max 473620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473620 Ave neighs/atom = 118.40500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.555716604117, Press = 0.923589792052979 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22645.554 -22645.554 -22821.703 -22821.703 340.77218 340.77218 55394.222 55394.222 991.2146 991.2146 54000 -22654.82 -22654.82 -22826.371 -22826.371 331.87739 331.87739 55415.923 55415.923 -665.58591 -665.58591 Loop time of 63.5604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.656 hours/ns, 15.733 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.183 | 63.183 | 63.183 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062318 | 0.062318 | 0.062318 | 0.0 | 0.10 Output | 8.6321e-05 | 8.6321e-05 | 8.6321e-05 | 0.0 | 0.00 Modify | 0.27726 | 0.27726 | 0.27726 | 0.0 | 0.44 Other | | 0.03756 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474920.0 ave 474920 max 474920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474920 Ave neighs/atom = 118.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.561197115178, Press = -0.0696491111308517 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22654.82 -22654.82 -22826.371 -22826.371 331.87739 331.87739 55415.923 55415.923 -665.58591 -665.58591 55000 -22652.033 -22652.033 -22824.891 -22824.891 334.40676 334.40676 55428.469 55428.469 -1084.2853 -1084.2853 Loop time of 63.7897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.719 hours/ns, 15.677 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.412 | 63.412 | 63.412 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062701 | 0.062701 | 0.062701 | 0.0 | 0.10 Output | 7.4682e-05 | 7.4682e-05 | 7.4682e-05 | 0.0 | 0.00 Modify | 0.27734 | 0.27734 | 0.27734 | 0.0 | 0.43 Other | | 0.0375 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474555.0 ave 474555 max 474555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474555 Ave neighs/atom = 118.63875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.54010308248, Press = 1.18724565369257 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22652.033 -22652.033 -22824.891 -22824.891 334.40676 334.40676 55428.469 55428.469 -1084.2853 -1084.2853 56000 -22653.272 -22653.272 -22824.245 -22824.245 330.75823 330.75823 55364.976 55364.976 1876.9139 1876.9139 Loop time of 63.4737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.632 hours/ns, 15.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.096 | 63.096 | 63.096 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062533 | 0.062533 | 0.062533 | 0.0 | 0.10 Output | 7.46e-05 | 7.46e-05 | 7.46e-05 | 0.0 | 0.00 Modify | 0.27728 | 0.27728 | 0.27728 | 0.0 | 0.44 Other | | 0.03759 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474417.0 ave 474417 max 474417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474417 Ave neighs/atom = 118.60425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.491364678159, Press = 0.305575624804361 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22653.272 -22653.272 -22824.245 -22824.245 330.75823 330.75823 55364.976 55364.976 1876.9139 1876.9139 57000 -22654.26 -22654.26 -22825.217 -22825.217 330.72886 330.72886 55456.236 55456.236 -2452.5402 -2452.5402 Loop time of 64.225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.345 ns/day, 17.840 hours/ns, 15.570 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.848 | 63.848 | 63.848 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062384 | 0.062384 | 0.062384 | 0.0 | 0.10 Output | 8.5984e-05 | 8.5984e-05 | 8.5984e-05 | 0.0 | 0.00 Modify | 0.27744 | 0.27744 | 0.27744 | 0.0 | 0.43 Other | | 0.03758 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475322.0 ave 475322 max 475322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475322 Ave neighs/atom = 118.83050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.489340892562, Press = 0.112694585102178 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22654.26 -22654.26 -22825.217 -22825.217 330.72886 330.72886 55456.236 55456.236 -2452.5402 -2452.5402 58000 -22652.497 -22652.497 -22828.022 -22828.022 339.56532 339.56532 55381.513 55381.513 866.16854 866.16854 Loop time of 63.5738 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.659 hours/ns, 15.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.196 | 63.196 | 63.196 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062761 | 0.062761 | 0.062761 | 0.0 | 0.10 Output | 8.2001e-05 | 8.2001e-05 | 8.2001e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 0.44 Other | | 0.03759 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474027.0 ave 474027 max 474027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474027 Ave neighs/atom = 118.50675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.490683143809, Press = 1.40712649768185 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22652.497 -22652.497 -22828.022 -22828.022 339.56532 339.56532 55381.513 55381.513 866.16854 866.16854 59000 -22647.152 -22647.152 -22822.558 -22822.558 339.33448 339.33448 55446.485 55446.485 -1433.8714 -1433.8714 Loop time of 63.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.665 hours/ns, 15.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.216 | 63.216 | 63.216 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062226 | 0.062226 | 0.062226 | 0.0 | 0.10 Output | 7.3034e-05 | 7.3034e-05 | 7.3034e-05 | 0.0 | 0.00 Modify | 0.27756 | 0.27756 | 0.27756 | 0.0 | 0.44 Other | | 0.0376 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8201.00 ave 8201 max 8201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475121.0 ave 475121 max 475121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475121 Ave neighs/atom = 118.78025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.502208391601, Press = -0.148520154482218 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22647.152 -22647.152 -22822.558 -22822.558 339.33448 339.33448 55446.485 55446.485 -1433.8714 -1433.8714 60000 -22650.551 -22650.551 -22824.494 -22824.494 336.5044 336.5044 55438.935 55438.935 -1421.0557 -1421.0557 Loop time of 63.4158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.362 ns/day, 17.615 hours/ns, 15.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.038 | 63.038 | 63.038 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062603 | 0.062603 | 0.062603 | 0.0 | 0.10 Output | 7.482e-05 | 7.482e-05 | 7.482e-05 | 0.0 | 0.00 Modify | 0.27729 | 0.27729 | 0.27729 | 0.0 | 0.44 Other | | 0.03758 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474276.0 ave 474276 max 474276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474276 Ave neighs/atom = 118.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.494242352864, Press = 1.1788502887482 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22650.551 -22650.551 -22824.494 -22824.494 336.5044 336.5044 55438.935 55438.935 -1421.0557 -1421.0557 61000 -22650.269 -22650.269 -22822.235 -22822.235 332.67872 332.67872 55384.093 55384.093 1441.7201 1441.7201 Loop time of 63.7836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.718 hours/ns, 15.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.406 | 63.406 | 63.406 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062764 | 0.062764 | 0.062764 | 0.0 | 0.10 Output | 7.5081e-05 | 7.5081e-05 | 7.5081e-05 | 0.0 | 0.00 Modify | 0.27727 | 0.27727 | 0.27727 | 0.0 | 0.43 Other | | 0.03762 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474208.0 ave 474208 max 474208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474208 Ave neighs/atom = 118.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.471561994042, Press = 0.491124475168514 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22650.269 -22650.269 -22822.235 -22822.235 332.67872 332.67872 55384.093 55384.093 1441.7201 1441.7201 62000 -22655.481 -22655.481 -22824.123 -22824.123 326.24964 326.24964 55409.921 55409.921 -224.04549 -224.04549 Loop time of 63.6917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.692 hours/ns, 15.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.314 | 63.314 | 63.314 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062773 | 0.062773 | 0.062773 | 0.0 | 0.10 Output | 7.3748e-05 | 7.3748e-05 | 7.3748e-05 | 0.0 | 0.00 Modify | 0.27729 | 0.27729 | 0.27729 | 0.0 | 0.44 Other | | 0.03758 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475163.0 ave 475163 max 475163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475163 Ave neighs/atom = 118.79075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441246720463, Press = 0.199499928370375 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22655.481 -22655.481 -22824.123 -22824.123 326.24964 326.24964 55409.921 55409.921 -224.04549 -224.04549 63000 -22647.522 -22647.522 -22819.046 -22819.046 331.82444 331.82444 55417.599 55417.599 252.7682 252.7682 Loop time of 64.37 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.881 hours/ns, 15.535 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.992 | 63.992 | 63.992 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062461 | 0.062461 | 0.062461 | 0.0 | 0.10 Output | 7.4013e-05 | 7.4013e-05 | 7.4013e-05 | 0.0 | 0.00 Modify | 0.27747 | 0.27747 | 0.27747 | 0.0 | 0.43 Other | | 0.03757 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474679.0 ave 474679 max 474679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474679 Ave neighs/atom = 118.66975 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442766196593, Press = 0.666823513053228 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22647.522 -22647.522 -22819.046 -22819.046 331.82444 331.82444 55417.599 55417.599 252.7682 252.7682 64000 -22651.69 -22651.69 -22825.226 -22825.226 335.71822 335.71822 55390.445 55390.445 701.42502 701.42502 Loop time of 64.0929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.348 ns/day, 17.804 hours/ns, 15.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.715 | 63.715 | 63.715 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062575 | 0.062575 | 0.062575 | 0.0 | 0.10 Output | 7.5418e-05 | 7.5418e-05 | 7.5418e-05 | 0.0 | 0.00 Modify | 0.27748 | 0.27748 | 0.27748 | 0.0 | 0.43 Other | | 0.03759 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474535.0 ave 474535 max 474535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474535 Ave neighs/atom = 118.63375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446372736869, Press = 0.0434046922213594 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22651.69 -22651.69 -22825.226 -22825.226 335.71822 335.71822 55390.445 55390.445 701.42502 701.42502 65000 -22650.226 -22650.226 -22823.357 -22823.357 334.93337 334.93337 55432.297 55432.297 -996.24448 -996.24448 Loop time of 65.8269 on 1 procs for 1000 steps with 4000 atoms Performance: 1.313 ns/day, 18.285 hours/ns, 15.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.449 | 65.449 | 65.449 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062401 | 0.062401 | 0.062401 | 0.0 | 0.09 Output | 7.6028e-05 | 7.6028e-05 | 7.6028e-05 | 0.0 | 0.00 Modify | 0.27763 | 0.27763 | 0.27763 | 0.0 | 0.42 Other | | 0.03762 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474864.0 ave 474864 max 474864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474864 Ave neighs/atom = 118.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.455790767496, Press = 0.518709350935942 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22650.226 -22650.226 -22823.357 -22823.357 334.93337 334.93337 55432.297 55432.297 -996.24448 -996.24448 66000 -22645.048 -22645.048 -22819.541 -22819.541 337.56729 337.56729 55355.814 55355.814 3125.0851 3125.0851 Loop time of 65.3078 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.141 hours/ns, 15.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.93 | 64.93 | 64.93 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062347 | 0.062347 | 0.062347 | 0.0 | 0.10 Output | 7.6196e-05 | 7.6196e-05 | 7.6196e-05 | 0.0 | 0.00 Modify | 0.27738 | 0.27738 | 0.27738 | 0.0 | 0.42 Other | | 0.0376 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474357.0 ave 474357 max 474357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474357 Ave neighs/atom = 118.58925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.446237459316, Press = 0.488697798427319 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22645.048 -22645.048 -22819.541 -22819.541 337.56729 337.56729 55355.814 55355.814 3125.0851 3125.0851 67000 -22653.001 -22653.001 -22823.592 -22823.592 330.02007 330.02007 55438.371 55438.371 -1300.5959 -1300.5959 Loop time of 64.852 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.014 hours/ns, 15.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.474 | 64.474 | 64.474 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062688 | 0.062688 | 0.062688 | 0.0 | 0.10 Output | 8.8496e-05 | 8.8496e-05 | 8.8496e-05 | 0.0 | 0.00 Modify | 0.27734 | 0.27734 | 0.27734 | 0.0 | 0.43 Other | | 0.03759 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475485.0 ave 475485 max 475485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475485 Ave neighs/atom = 118.87125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.461906983187, Press = -0.280825910005262 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22653.001 -22653.001 -22823.592 -22823.592 330.02007 330.02007 55438.371 55438.371 -1300.5959 -1300.5959 68000 -22647.906 -22647.906 -22820.768 -22820.768 334.41427 334.41427 55408.342 55408.342 446.84335 446.84335 Loop time of 65.0885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.080 hours/ns, 15.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.711 | 64.711 | 64.711 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062642 | 0.062642 | 0.062642 | 0.0 | 0.10 Output | 8.2643e-05 | 8.2643e-05 | 8.2643e-05 | 0.0 | 0.00 Modify | 0.27751 | 0.27751 | 0.27751 | 0.0 | 0.43 Other | | 0.03766 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474231.0 ave 474231 max 474231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474231 Ave neighs/atom = 118.55775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476552864685, Press = 0.842342603941103 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22647.906 -22647.906 -22820.768 -22820.768 334.41427 334.41427 55408.342 55408.342 446.84335 446.84335 69000 -22655.311 -22655.311 -22824.05 -22824.05 326.43791 326.43791 55402.37 55402.37 274.43438 274.43438 Loop time of 64.9653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.046 hours/ns, 15.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.588 | 64.588 | 64.588 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062495 | 0.062495 | 0.062495 | 0.0 | 0.10 Output | 7.5873e-05 | 7.5873e-05 | 7.5873e-05 | 0.0 | 0.00 Modify | 0.27756 | 0.27756 | 0.27756 | 0.0 | 0.43 Other | | 0.03764 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474578.0 ave 474578 max 474578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474578 Ave neighs/atom = 118.64450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.453517663266, Press = 0.224934072770454 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -22655.311 -22655.311 -22824.05 -22824.05 326.43791 326.43791 55402.37 55402.37 274.43438 274.43438 70000 -22653.462 -22653.462 -22825.315 -22825.315 332.46248 332.46248 55424.952 55424.952 -906.29744 -906.29744 Loop time of 65.0914 on 1 procs for 1000 steps with 4000 atoms Performance: 1.327 ns/day, 18.081 hours/ns, 15.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.714 | 64.714 | 64.714 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062342 | 0.062342 | 0.062342 | 0.0 | 0.10 Output | 7.6264e-05 | 7.6264e-05 | 7.6264e-05 | 0.0 | 0.00 Modify | 0.2774 | 0.2774 | 0.2774 | 0.0 | 0.43 Other | | 0.03757 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474791.0 ave 474791 max 474791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474791 Ave neighs/atom = 118.69775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.438587390815, Press = 0.5669497415511 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -22653.462 -22653.462 -22825.315 -22825.315 332.46248 332.46248 55424.952 55424.952 -906.29744 -906.29744 71000 -22647.933 -22647.933 -22821.635 -22821.635 336.03845 336.03845 55409.418 55409.418 266.65472 266.65472 Loop time of 65.5597 on 1 procs for 1000 steps with 4000 atoms Performance: 1.318 ns/day, 18.211 hours/ns, 15.253 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.182 | 65.182 | 65.182 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062399 | 0.062399 | 0.062399 | 0.0 | 0.10 Output | 7.5914e-05 | 7.5914e-05 | 7.5914e-05 | 0.0 | 0.00 Modify | 0.27749 | 0.27749 | 0.27749 | 0.0 | 0.42 Other | | 0.03761 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474497.0 ave 474497 max 474497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474497 Ave neighs/atom = 118.62425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415981269058, Press = 0.609172795032898 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -22647.933 -22647.933 -22821.635 -22821.635 336.03845 336.03845 55409.418 55409.418 266.65472 266.65472 72000 -22651.128 -22651.128 -22826.659 -22826.659 339.57591 339.57591 55408.506 55408.506 -226.54735 -226.54735 Loop time of 65.4648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.320 ns/day, 18.185 hours/ns, 15.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.087 | 65.087 | 65.087 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062477 | 0.062477 | 0.062477 | 0.0 | 0.10 Output | 7.3028e-05 | 7.3028e-05 | 7.3028e-05 | 0.0 | 0.00 Modify | 0.27768 | 0.27768 | 0.27768 | 0.0 | 0.42 Other | | 0.03768 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474698.0 ave 474698 max 474698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474698 Ave neighs/atom = 118.67450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.416721344379, Press = 0.300017731601699 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -22651.128 -22651.128 -22826.659 -22826.659 339.57591 339.57591 55408.506 55408.506 -226.54735 -226.54735 73000 -22651.086 -22651.086 -22820.371 -22820.371 327.4941 327.4941 55394.891 55394.891 1130.0884 1130.0884 Loop time of 65.2472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.124 hours/ns, 15.326 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.87 | 64.87 | 64.87 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06251 | 0.06251 | 0.06251 | 0.0 | 0.10 Output | 7.3448e-05 | 7.3448e-05 | 7.3448e-05 | 0.0 | 0.00 Modify | 0.27741 | 0.27741 | 0.27741 | 0.0 | 0.43 Other | | 0.03764 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8198.00 ave 8198 max 8198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474779.0 ave 474779 max 474779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474779 Ave neighs/atom = 118.69475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.447534954677, Press = 0.178771475746083 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -22651.086 -22651.086 -22820.371 -22820.371 327.4941 327.4941 55394.891 55394.891 1130.0884 1130.0884 74000 -22653.148 -22653.148 -22824.15 -22824.15 330.81379 330.81379 55420.384 55420.384 -505.67138 -505.67138 Loop time of 65.3274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.146 hours/ns, 15.308 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.95 | 64.95 | 64.95 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062408 | 0.062408 | 0.062408 | 0.0 | 0.10 Output | 7.4309e-05 | 7.4309e-05 | 7.4309e-05 | 0.0 | 0.00 Modify | 0.27757 | 0.27757 | 0.27757 | 0.0 | 0.42 Other | | 0.03761 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8197.00 ave 8197 max 8197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474958.0 ave 474958 max 474958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474958 Ave neighs/atom = 118.73950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.444302800418, Press = 0.379862021704852 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -22653.148 -22653.148 -22824.15 -22824.15 330.81379 330.81379 55420.384 55420.384 -505.67138 -505.67138 75000 -22652.012 -22652.012 -22824.829 -22824.829 334.3264 334.3264 55402.178 55402.178 389.15413 389.15413 Loop time of 65.3327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.148 hours/ns, 15.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.955 | 64.955 | 64.955 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062638 | 0.062638 | 0.062638 | 0.0 | 0.10 Output | 9.494e-05 | 9.494e-05 | 9.494e-05 | 0.0 | 0.00 Modify | 0.27762 | 0.27762 | 0.27762 | 0.0 | 0.42 Other | | 0.03763 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474574.0 ave 474574 max 474574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474574 Ave neighs/atom = 118.64350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.445185615157, Press = 0.142304768058972 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -22652.012 -22652.012 -22824.829 -22824.829 334.3264 334.3264 55402.178 55402.178 389.15413 389.15413 76000 -22654.422 -22654.422 -22825.483 -22825.483 330.92832 330.92832 55422.72 55422.72 -735.40375 -735.40375 Loop time of 63.3975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.610 hours/ns, 15.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.02 | 63.02 | 63.02 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062556 | 0.062556 | 0.062556 | 0.0 | 0.10 Output | 8.3408e-05 | 8.3408e-05 | 8.3408e-05 | 0.0 | 0.00 Modify | 0.27737 | 0.27737 | 0.27737 | 0.0 | 0.44 Other | | 0.03763 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8196.00 ave 8196 max 8196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474819.0 ave 474819 max 474819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474819 Ave neighs/atom = 118.70475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.412883988332, Press = 0.195723643164323 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -22654.422 -22654.422 -22825.483 -22825.483 330.92832 330.92832 55422.72 55422.72 -735.40375 -735.40375 77000 -22651.601 -22651.601 -22827.486 -22827.486 340.26155 340.26155 55412.891 55412.891 -434.98633 -434.98633 Loop time of 63.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.723 hours/ns, 15.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.426 | 63.426 | 63.426 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062622 | 0.062622 | 0.062622 | 0.0 | 0.10 Output | 8.151e-05 | 8.151e-05 | 8.151e-05 | 0.0 | 0.00 Modify | 0.27729 | 0.27729 | 0.27729 | 0.0 | 0.43 Other | | 0.03763 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474480.0 ave 474480 max 474480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474480 Ave neighs/atom = 118.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.407603952248, Press = 0.743192615078877 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -22651.601 -22651.601 -22827.486 -22827.486 340.26155 340.26155 55412.891 55412.891 -434.98633 -434.98633 78000 -22653.893 -22653.893 -22827.247 -22827.247 335.36542 335.36542 55392.127 55392.127 373.35354 373.35354 Loop time of 63.5362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.649 hours/ns, 15.739 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.158 | 63.158 | 63.158 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062829 | 0.062829 | 0.062829 | 0.0 | 0.10 Output | 7.3018e-05 | 7.3018e-05 | 7.3018e-05 | 0.0 | 0.00 Modify | 0.27742 | 0.27742 | 0.27742 | 0.0 | 0.44 Other | | 0.0376 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474685.0 ave 474685 max 474685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474685 Ave neighs/atom = 118.67125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.373797842504, Press = -0.148651609280596 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -22653.893 -22653.893 -22827.247 -22827.247 335.36542 335.36542 55392.127 55392.127 373.35354 373.35354 79000 -22650.826 -22650.826 -22822.205 -22822.205 331.54423 331.54423 55494.365 55494.365 -3730.4623 -3730.4623 Loop time of 64.2678 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.852 hours/ns, 15.560 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.89 | 63.89 | 63.89 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062558 | 0.062558 | 0.062558 | 0.0 | 0.10 Output | 7.6225e-05 | 7.6225e-05 | 7.6225e-05 | 0.0 | 0.00 Modify | 0.27735 | 0.27735 | 0.27735 | 0.0 | 0.43 Other | | 0.03758 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474800.0 ave 474800 max 474800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474800 Ave neighs/atom = 118.70000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.356660537165, Press = 0.559383646803427 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -22650.826 -22650.826 -22822.205 -22822.205 331.54423 331.54423 55494.365 55494.365 -3730.4623 -3730.4623 80000 -22656.504 -22656.504 -22827.323 -22827.323 330.46077 330.46077 55360.599 55360.599 1910.4828 1910.4828 Loop time of 63.528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.360 ns/day, 17.647 hours/ns, 15.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.15 | 63.15 | 63.15 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062708 | 0.062708 | 0.062708 | 0.0 | 0.10 Output | 7.5992e-05 | 7.5992e-05 | 7.5992e-05 | 0.0 | 0.00 Modify | 0.27731 | 0.27731 | 0.27731 | 0.0 | 0.44 Other | | 0.03758 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 473488.0 ave 473488 max 473488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473488 Ave neighs/atom = 118.37200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.323542576292, Press = 0.467276848172247 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.172 | 8.172 | 8.172 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -22656.504 -22656.504 -22827.323 -22827.323 330.46077 330.46077 55360.599 55360.599 1910.4828 1910.4828 81000 -22653.827 -22653.827 -22824.369 -22824.369 329.92493 329.92493 55421.627 55421.627 -626.40061 -626.40061 Loop time of 63.599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.221 | 63.221 | 63.221 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062682 | 0.062682 | 0.062682 | 0.0 | 0.10 Output | 7.5006e-05 | 7.5006e-05 | 7.5006e-05 | 0.0 | 0.00 Modify | 0.27752 | 0.27752 | 0.27752 | 0.0 | 0.44 Other | | 0.03764 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8199.00 ave 8199 max 8199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 475372.0 ave 475372 max 475372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 475372 Ave neighs/atom = 118.84300 Neighbor list builds = 0 Dangerous builds = 0 55409.6645373159 LAMMPS calculation completed