LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.0103569 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 31422.177442676 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4164 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17410.25 -17410.25 -17480.829 -17480.829 273.15 273.15 31422.177 31422.177 2399.2408 2399.2408 1000 -17338.367 -17338.367 -17411.657 -17411.657 283.63825 283.63825 31516.408 31516.408 1605.2563 1605.2563 Loop time of 31.6775 on 1 procs for 1000 steps with 2000 atoms Performance: 2.727 ns/day, 8.799 hours/ns, 31.568 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.261 | 31.261 | 31.261 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12116 | 0.12116 | 0.12116 | 0.0 | 0.38 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24234 | 0.24234 | 0.24234 | 0.0 | 0.77 Other | | 0.0529 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 306 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) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17338.367 -17338.367 -17411.657 -17411.657 283.63825 283.63825 31516.408 31516.408 1605.2563 1605.2563 2000 -17339.935 -17339.935 -17410.26 -17410.26 272.16757 272.16757 31553.206 31553.206 -2313.4144 -2313.4144 Loop time of 29.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.323 hours/ns, 33.373 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.608 | 29.608 | 29.608 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21245 | 0.21245 | 0.21245 | 0.0 | 0.71 Other | | 0.0129 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613976 ave 613976 max 613976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613976 Ave neighs/atom = 306.988 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) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17339.935 -17339.935 -17410.26 -17410.26 272.16757 272.16757 31553.206 31553.206 -2313.4144 -2313.4144 3000 -17341.008 -17341.008 -17412.331 -17412.331 276.02573 276.02573 31518.581 31518.581 1173.1416 1173.1416 Loop time of 29.4426 on 1 procs for 1000 steps with 2000 atoms Performance: 2.935 ns/day, 8.179 hours/ns, 33.964 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.075 | 29.075 | 29.075 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13125 | 0.13125 | 0.13125 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.69 Other | | 0.03309 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610654 ave 610654 max 610654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610654 Ave neighs/atom = 305.327 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) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17341.008 -17341.008 -17412.331 -17412.331 276.02573 276.02573 31518.581 31518.581 1173.1416 1173.1416 4000 -17337.183 -17337.183 -17409.493 -17409.493 279.84724 279.84724 31538.647 31538.647 -643.0967 -643.0967 Loop time of 30.4231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.840 ns/day, 8.451 hours/ns, 32.870 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.117 | 30.117 | 30.117 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080655 | 0.080655 | 0.080655 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21249 | 0.21249 | 0.21249 | 0.0 | 0.70 Other | | 0.0129 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613388 ave 613388 max 613388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613388 Ave neighs/atom = 306.694 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) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17337.183 -17337.183 -17409.493 -17409.493 279.84724 279.84724 31538.647 31538.647 -643.0967 -643.0967 5000 -17341.111 -17341.111 -17410.978 -17410.978 270.39174 270.39174 31546.977 31546.977 -1687.0801 -1687.0801 Loop time of 30.103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.219 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.825 | 29.825 | 29.825 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061196 | 0.061196 | 0.061196 | 0.0 | 0.20 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.20392 | 0.20392 | 0.20392 | 0.0 | 0.68 Other | | 0.01298 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612218 ave 612218 max 612218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612218 Ave neighs/atom = 306.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.090385055255, Press = -14.5015919290673 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17341.111 -17341.111 -17410.978 -17410.978 270.39174 270.39174 31546.977 31546.977 -1687.0801 -1687.0801 6000 -17338.726 -17338.726 -17407.768 -17407.768 267.19849 267.19849 31526.981 31526.981 738.78238 738.78238 Loop time of 28.9434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.550 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.563 | 28.563 | 28.563 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24664 | 0.24664 | 0.24664 | 0.0 | 0.85 Other | | 0.01297 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612596 ave 612596 max 612596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612596 Ave neighs/atom = 306.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.038610798364, Press = -12.4652471670207 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17338.726 -17338.726 -17407.768 -17407.768 267.19849 267.19849 31526.981 31526.981 738.78238 738.78238 7000 -17338.141 -17338.141 -17409.804 -17409.804 277.3424 277.3424 31495.841 31495.841 3837.3013 3837.3013 Loop time of 29.4853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.930 ns/day, 8.190 hours/ns, 33.915 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.049 | 29.049 | 29.049 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13729 | 0.13729 | 0.13729 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24622 | 0.24622 | 0.24622 | 0.0 | 0.84 Other | | 0.05289 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612562 ave 612562 max 612562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612562 Ave neighs/atom = 306.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832416106551, Press = 20.8902020183882 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17338.141 -17338.141 -17409.804 -17409.804 277.3424 277.3424 31495.841 31495.841 3837.3013 3837.3013 8000 -17340.32 -17340.32 -17410.288 -17410.288 270.78375 270.78375 31537.005 31537.005 -603.16841 -603.16841 Loop time of 27.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.166 ns/day, 7.581 hours/ns, 36.641 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.015 | 27.015 | 27.015 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16306 | 0.16306 | 0.16306 | 0.0 | 0.60 Other | | 0.01292 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614160 ave 614160 max 614160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614160 Ave neighs/atom = 307.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832448722146, Press = 22.663148151604 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17340.32 -17340.32 -17410.288 -17410.288 270.78375 270.78375 31537.005 31537.005 -603.16841 -603.16841 9000 -17337.28 -17337.28 -17409.381 -17409.381 279.03758 279.03758 31550.317 31550.317 -1747.7132 -1747.7132 Loop time of 27.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.722 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.897 | 26.897 | 26.897 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22025 | 0.22025 | 0.22025 | 0.0 | 0.81 Other | | 0.01282 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612718 ave 612718 max 612718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612718 Ave neighs/atom = 306.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.873162360534, Press = 4.69448935706871 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17337.28 -17337.28 -17409.381 -17409.381 279.03758 279.03758 31550.317 31550.317 -1747.7132 -1747.7132 10000 -17340.815 -17340.815 -17408.779 -17408.779 263.0293 263.0293 31529.758 31529.758 332.31278 332.31278 Loop time of 27.1445 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.840 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.769 | 26.769 | 26.769 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07671 | 0.07671 | 0.07671 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26552 | 0.26552 | 0.26552 | 0.0 | 0.98 Other | | 0.03299 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611932 ave 611932 max 611932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611932 Ave neighs/atom = 305.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.986313165721, Press = 3.30694599472793 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17340.815 -17340.815 -17408.779 -17408.779 263.0293 263.0293 31529.758 31529.758 332.31278 332.31278 11000 -17339.814 -17339.814 -17408.754 -17408.754 266.80376 266.80376 31521.794 31521.794 1193.1742 1193.1742 Loop time of 25.3338 on 1 procs for 1000 steps with 2000 atoms Performance: 3.410 ns/day, 7.037 hours/ns, 39.473 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.054 | 25.054 | 25.054 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061198 | 0.061198 | 0.061198 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20595 | 0.20595 | 0.20595 | 0.0 | 0.81 Other | | 0.01304 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612990 ave 612990 max 612990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612990 Ave neighs/atom = 306.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017557812962, Press = 3.02329469669018 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17339.814 -17339.814 -17408.754 -17408.754 266.80376 266.80376 31521.794 31521.794 1193.1742 1193.1742 12000 -17337.397 -17337.397 -17408.74 -17408.74 276.10356 276.10356 31526.167 31526.167 784.57322 784.57322 Loop time of 26.4534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.266 ns/day, 7.348 hours/ns, 37.802 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.152 | 26.152 | 26.152 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040807 | 0.040807 | 0.040807 | 0.0 | 0.15 t | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2771 | 0.2771 | 0.2771 | 0.0 | 1.06 Other | | 0.01357 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612888 ave 612888 max 612888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612888 Ave neighs/atom = 306.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61553452093, Press = 3.38371987654641 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17346.69 -17346.69 -17413.842 -17413.842 259.88276 259.88276 31558.329 31558.329 -3397.4691 -3397.4691 13000 -17351.261 -17351.261 -17415.617 -17415.617 249.06647 249.06647 31503.711 31503.711 2007.2636 2007.2636 Loop time of 25.7851 on 1 procs for 1000 steps with 2000 atoms Performance: 3.351 ns/day, 7.163 hours/ns, 38.782 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.535 | 25.535 | 25.535 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08054 | 0.08054 | 0.08054 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15641 | 0.15641 | 0.15641 | 0.0 | 0.61 Other | | 0.013 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612076 ave 612076 max 612076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612076 Ave neighs/atom = 306.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792970630263, Press = 1.73075693010335 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17351.261 -17351.261 -17415.617 -17415.617 249.06647 249.06647 31503.711 31503.711 2007.2636 2007.2636 14000 -17351.619 -17351.619 -17416.324 -17416.324 250.41269 250.41269 31537.774 31537.774 -1605.3926 -1605.3926 Loop time of 25.9647 on 1 procs for 1000 steps with 2000 atoms Performance: 3.328 ns/day, 7.212 hours/ns, 38.514 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.595 | 25.595 | 25.595 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14054 | 0.14054 | 0.14054 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18599 | 0.18599 | 0.18599 | 0.0 | 0.72 Other | | 0.04298 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613542 ave 613542 max 613542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613542 Ave neighs/atom = 306.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992867734514, Press = -0.417092982992969 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17351.619 -17351.619 -17416.324 -17416.324 250.41269 250.41269 31537.774 31537.774 -1605.3926 -1605.3926 15000 -17351.319 -17351.319 -17416.769 -17416.769 253.29608 253.29608 31501.737 31501.737 2071.6228 2071.6228 Loop time of 23.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 3.622 ns/day, 6.626 hours/ns, 41.923 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.624 | 23.624 | 23.624 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09063 | 0.09063 | 0.09063 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12632 | 0.12632 | 0.12632 | 0.0 | 0.53 Other | | 0.01289 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612814 ave 612814 max 612814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612814 Ave neighs/atom = 306.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918621013924, Press = 3.50339468545303 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17351.319 -17351.319 -17416.769 -17416.769 253.29608 253.29608 31501.737 31501.737 2071.6228 2071.6228 16000 -17348.951 -17348.951 -17415.132 -17415.132 256.12542 256.12542 31531.141 31531.141 -765.98704 -765.98704 Loop time of 24.0206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.597 ns/day, 6.672 hours/ns, 41.631 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.733 | 23.733 | 23.733 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047965 | 0.047965 | 0.047965 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1861 | 0.1861 | 0.1861 | 0.0 | 0.77 Other | | 0.05305 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613778 ave 613778 max 613778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613778 Ave neighs/atom = 306.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894833820749, Press = -3.80990265012201 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17348.951 -17348.951 -17415.132 -17415.132 256.12542 256.12542 31531.141 31531.141 -765.98704 -765.98704 17000 -17352.995 -17352.995 -17415.239 -17415.239 240.89151 240.89151 31541.857 31541.857 -2062.9492 -2062.9492 Loop time of 24.917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.133 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.657 | 24.657 | 24.657 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 0.16 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16553 | 0.16553 | 0.16553 | 0.0 | 0.66 Other | | 0.05317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612700 ave 612700 max 612700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612700 Ave neighs/atom = 306.35 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.765002077875, Press = 3.78221501315781 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17352.995 -17352.995 -17415.239 -17415.239 240.89151 240.89151 31541.857 31541.857 -2062.9492 -2062.9492 18000 -17347.45 -17347.45 -17414.113 -17414.113 257.99151 257.99151 31511.83 31511.83 1387.2976 1387.2976 Loop time of 23.6378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.566 hours/ns, 42.305 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.317 | 23.317 | 23.317 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080868 | 0.080868 | 0.080868 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20659 | 0.20659 | 0.20659 | 0.0 | 0.87 Other | | 0.03301 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612416 ave 612416 max 612416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612416 Ave neighs/atom = 306.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.807994052452, Press = -0.0161813218128867 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17347.45 -17347.45 -17414.113 -17414.113 257.99151 257.99151 31511.83 31511.83 1387.2976 1387.2976 19000 -17350.614 -17350.614 -17416.646 -17416.646 255.5487 255.5487 31526.639 31526.639 -485.95958 -485.95958 Loop time of 23.2769 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.466 hours/ns, 42.961 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.949 | 22.949 | 22.949 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11067 | 0.11067 | 0.11067 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20445 | 0.20445 | 0.20445 | 0.0 | 0.88 Other | | 0.0129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613650 ave 613650 max 613650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613650 Ave neighs/atom = 306.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920846541286, Press = 0.444829077339454 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17350.614 -17350.614 -17416.646 -17416.646 255.5487 255.5487 31526.639 31526.639 -485.95958 -485.95958 20000 -17349.523 -17349.523 -17413.936 -17413.936 249.2824 249.2824 31517.208 31517.208 740.95634 740.95634 Loop time of 23.3189 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.477 hours/ns, 42.884 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.082 | 23.082 | 23.082 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056281 | 0.056281 | 0.056281 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.72 Other | | 0.01313 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612940 ave 612940 max 612940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612940 Ave neighs/atom = 306.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.075308714273, Press = 1.66502241398219 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17349.523 -17349.523 -17413.936 -17413.936 249.2824 249.2824 31517.208 31517.208 740.95634 740.95634 21000 -17349.07 -17349.07 -17414.096 -17414.096 251.65891 251.65891 31526.522 31526.522 -198.20449 -198.20449 Loop time of 20.9403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.755 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.656 | 20.656 | 20.656 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13631 | 0.13631 | 0.13631 | 0.0 | 0.65 Other | | 0.03303 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613088 ave 613088 max 613088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613088 Ave neighs/atom = 306.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144578655248, Press = 0.282393351720996 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17349.07 -17349.07 -17414.096 -17414.096 251.65891 251.65891 31526.522 31526.522 -198.20449 -198.20449 22000 -17349.056 -17349.056 -17415.963 -17415.963 258.93779 258.93779 31522.288 31522.288 62.107994 62.1079.68982 Loop time of 19.5544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.139 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.333 | 19.333 | 19.333 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080526 | 0.080526 | 0.080526 | 0.0 | 0.41 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.12746 | 0.12746 | 0.12746 | 0.0 | 0.65 Other | | 0.01295 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611240 ave 611240 max 611240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611240 Ave neighs/atom = 305.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.618032191538, Press = 4.28730526216488 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17317.169 -17317.169 -17398.993 -17398.993 316.66862 316.66862 31546.058 31546.058 364.68982 364.68982 23000 -17319.768 -17319.768 -17399.657 -17399.657 309.17635 309.17635 31540.783 31540.783 729.41291 729.41291 Loop time of 21.9721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.932 ns/day, 6.103 hours/ns, 45.512 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.713 | 21.713 | 21.713 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060254 | 0.060254 | 0.060254 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14611 | 0.14611 | 0.14611 | 0.0 | 0.66 Other | | 0.05285 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612324 ave 612324 max 612324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612324 Ave neighs/atom = 306.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.579352921512, Press = 0.112615916039865 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17319.768 -17319.768 -17399.657 -17399.657 309.17635 309.17635 31540.783 31540.783 729.41291 729.41291 24000 -17315.497 -17315.497 -17397.441 -17397.441 317.13181 317.13181 31568.034 31568.034 -1707.9865 -1707.9865 Loop time of 20.8924 on 1 procs for 1000 steps with 2000 atoms Performance: 4.135 ns/day, 5.803 hours/ns, 47.864 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.671 | 20.671 | 20.671 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060682 | 0.060682 | 0.060682 | 0.0 | 0.29 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14797 | 0.14797 | 0.14797 | 0.0 | 0.71 Other | | 0.01289 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612318 ave 612318 max 612318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612318 Ave neighs/atom = 306.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.728256253145, Press = 2.55712686593974 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17315.497 -17315.497 -17397.441 -17397.441 317.13181 317.13181 31568.034 31568.034 -1707.9865 -1707.9865 25000 -17319.339 -17319.339 -17399.707 -17399.707 311.0346 311.0346 31505.324 31505.324 4444.5499 4444.5499 Loop time of 19.9238 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.534 hours/ns, 50.191 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040391 | 0.040391 | 0.040391 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18775 | 0.18775 | 0.18775 | 0.0 | 0.94 Other | | 0.01301 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611660 ave 611660 max 611660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611660 Ave neighs/atom = 305.83 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.803595631164, Press = 0.685882481000613 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17319.339 -17319.339 -17399.707 -17399.707 311.0346 311.0346 31505.324 31505.324 4444.5499 4444.5499 26000 -17317.17 -17317.17 -17398.446 -17398.446 314.54821 314.54821 31601.7 31601.7 -5310.9705 -5310.9705 Loop time of 18.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.791 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.419 | 18.419 | 18.419 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040344 | 0.040344 | 0.040344 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11792 | 0.11792 | 0.11792 | 0.0 | 0.63 Other | | 0.01316 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613510 ave 613510 max 613510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613510 Ave neighs/atom = 306.755 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.756117049504, Press = 0.822479549964446 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17317.17 -17317.17 -17398.446 -17398.446 314.54821 314.54821 31601.7 31601.7 -5310.9705 -5310.9705 27000 -17320.286 -17320.286 -17399.823 -17399.823 307.81532 307.81532 31527.818 31527.818 2032.1631 2032.1631 Loop time of 23.278 on 1 procs for 1000 steps with 2000 atoms Performance: 3.712 ns/day, 6.466 hours/ns, 42.959 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.986 | 22.986 | 22.986 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10198 | 0.10198 | 0.10198 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15652 | 0.15652 | 0.15652 | 0.0 | 0.67 Other | | 0.03308 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610358 ave 610358 max 610358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610358 Ave neighs/atom = 305.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.781048049979, Press = 1.59157888800031 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17320.286 -17320.286 -17399.823 -17399.823 307.81532 307.81532 31527.818 31527.818 2032.1631 2032.1631 28000 -17317.192 -17317.192 -17399.456 -17399.456 318.37012 318.37012 31556.098 31556.098 -712.01842 -712.01842 Loop time of 23.3628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.698 ns/day, 6.490 hours/ns, 42.803 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.063 | 23.063 | 23.063 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040883 | 0.040883 | 0.040883 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22546 | 0.22546 | 0.22546 | 0.0 | 0.97 Other | | 0.03315 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612834 ave 612834 max 612834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612834 Ave neighs/atom = 306.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.802337741059, Press = 1.19223968586604 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17317.192 -17317.192 -17399.456 -17399.456 318.37012 318.37012 31556.098 31556.098 -712.01842 -712.01842 29000 -17318.89 -17318.89 -17400.009 -17400.009 313.93884 313.93884 31538.583 31538.583 861.44726 861.44726 Loop time of 23.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.676 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.141 | 23.141 | 23.141 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17739 | 0.17739 | 0.17739 | 0.0 | 0.76 Other | | 0.01317 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612374 ave 612374 max 612374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612374 Ave neighs/atom = 306.187 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.786031929586, Press = 2.82411035966292 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17318.89 -17318.89 -17400.009 -17400.009 313.93884 313.93884 31538.583 31538.583 861.44726 861.44726 30000 -17318.924 -17318.924 -17398.917 -17398.917 309.58126 309.58126 31554.368 31554.368 -494.78904 -494.78904 Loop time of 23.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.894 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.975 | 22.975 | 22.975 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11819 | 0.11819 | 0.11819 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18702 | 0.18702 | 0.18702 | 0.0 | 0.80 Other | | 0.03312 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611946 ave 611946 max 611946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611946 Ave neighs/atom = 305.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.692710252875, Press = -1.52719045044087 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17318.924 -17318.924 -17398.917 -17398.917 309.58126 309.58126 31554.368 31554.368 -494.78904 -494.78904 31000 -17320.053 -17320.053 -17400.311 -17400.311 310.6081 310.6081 31553.484 31553.484 -798.5689 -798.5689 Loop time of 23.4126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.712 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.071 | 23.071 | 23.071 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.60 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.71 Other | | 0.03304 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612608 ave 612608 max 612608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612608 Ave neighs/atom = 306.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.621013117668, Press = 4.47479549827239 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17320.053 -17320.053 -17400.311 -17400.311 310.6081 310.6081 31553.484 31553.484 -798.5689 -798.5689 32000 -17316.618 -17316.618 -17398.71 -17398.71 317.70267 317.70267 31541.072 31541.072 908.37964 908.37964 Loop time of 23.3686 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.491 hours/ns, 42.792 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.134 | 23.134 | 23.134 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04128 | 0.04128 | 0.04128 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 0.77 Other | | 0.01297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611452 ave 611452 max 611452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611452 Ave neighs/atom = 305.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.595602220889, Press = 0.0386306310385673 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17316.618 -17316.618 -17398.71 -17398.71 317.70267 317.70267 31541.072 31541.072 908.37964 908.37964 33000 -17321.06 -17321.06 -17402.177 -17402.177 313.92933 313.92933 31553.782 31553.782 -967.57626 -967.57626 Loop time of 23.5415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.670 ns/day, 6.539 hours/ns, 42.478 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.238 | 23.238 | 23.238 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14227 | 0.14227 | 0.14227 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 0.63 Other | | 0.01325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612854 ave 612854 max 612854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612854 Ave neighs/atom = 306.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.539927869162, Press = 1.37095039294643 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17321.06 -17321.06 -17402.177 -17402.177 313.92933 313.92933 31553.782 31553.782 -967.57626 -967.57626 34000 -17317.968 -17317.968 -17398.112 -17398.112 310.16728 310.16728 31531.398 31531.398 1938.0346 1938.0346 Loop time of 23.3051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.909 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060984 | 0.060984 | 0.060984 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1667 | 0.1667 | 0.1667 | 0.0 | 0.72 Other | | 0.03303 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611610 ave 611610 max 611610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611610 Ave neighs/atom = 305.805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.499126180898, Press = 1.85368889463601 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17317.968 -17317.968 -17398.112 -17398.112 310.16728 310.16728 31531.398 31531.398 1938.0346 1938.0346 35000 -17322.191 -17322.191 -17400.153 -17400.153 301.71942 301.71942 31570.658 31570.658 -2541.4152 -2541.4152 Loop time of 23.3029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.473 hours/ns, 42.913 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.061 | 23.061 | 23.061 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041178 | 0.041178 | 0.041178 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18739 | 0.18739 | 0.18739 | 0.0 | 0.80 Other | | 0.01315 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613294 ave 613294 max 613294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613294 Ave neighs/atom = 306.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368763186583, Press = -0.771280850339572 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17322.191 -17322.191 -17400.153 -17400.153 301.71942 301.71942 31570.658 31570.658 -2541.4152 -2541.4152 36000 -17319.458 -17319.458 -17399.966 -17399.966 311.57293 311.57293 31527.616 31527.616 2122.0822 2122.0822 Loop time of 23.2143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.722 ns/day, 6.448 hours/ns, 43.077 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.953 | 22.953 | 22.953 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080925 | 0.080925 | 0.080925 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12715 | 0.12715 | 0.12715 | 0.0 | 0.55 Other | | 0.05315 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610768 ave 610768 max 610768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610768 Ave neighs/atom = 305.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.339848755701, Press = 3.63685713933282 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17319.458 -17319.458 -17399.966 -17399.966 311.57293 311.57293 31527.616 31527.616 2122.0822 2122.0822 37000 -17317.65 -17317.65 -17397.69 -17397.69 309.76322 309.76322 31553.982 31553.982 -528.55116 -528.55116 Loop time of 23.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.430 hours/ns, 43.203 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.826 | 22.826 | 22.826 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060953 | 0.060953 | 0.060953 | 0.0 | 0.26 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.24697 | 0.24697 | 0.24697 | 0.0 | 1.07 Other | | 0.01316 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613086 ave 613086 max 613086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613086 Ave neighs/atom = 306.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.335636433539, Press = -0.511045432710152 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17317.65 -17317.65 -17397.69 -17397.69 309.76322 309.76322 31553.982 31553.982 -528.55116 -528.55116 38000 -17318.12 -17318.12 -17399.163 -17399.163 313.64578 313.64578 31550.711 31550.711 -191.81217 -191.81217 Loop time of 23.3536 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.487 hours/ns, 42.820 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.122 | 23.122 | 23.122 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060935 | 0.060935 | 0.060935 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13694 | 0.13694 | 0.13694 | 0.0 | 0.59 Other | | 0.03319 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611566 ave 611566 max 611566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611566 Ave neighs/atom = 305.783 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.324287289228, Press = 1.04400522119715 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17318.12 -17318.12 -17399.163 -17399.163 313.64578 313.64578 31550.711 31550.711 -191.81217 -191.81217 39000 -17323.446 -17323.446 -17401.813 -17401.813 303.28888 303.28888 31541.102 31541.102 266.56024 266.56024 Loop time of 23.3048 on 1 procs for 1000 steps with 2000 atoms Performance: 3.707 ns/day, 6.474 hours/ns, 42.910 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.023 | 23.023 | 23.023 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10119 | 0.10119 | 0.10119 | 0.0 | 0.43 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.16737 | 0.16737 | 0.16737 | 0.0 | 0.72 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612316 ave 612316 max 612316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612316 Ave neighs/atom = 306.158 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.286363771127, Press = 0.947565520493558 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17323.446 -17323.446 -17401.813 -17401.813 303.28888 303.28888 31541.102 31541.102 266.56024 266.56024 40000 -17317.96 -17317.96 -17400.569 -17400.569 319.70655 319.70655 31561.35 31561.35 -1498.7932 -1498.7932 Loop time of 23.3505 on 1 procs for 1000 steps with 2000 atoms Performance: 3.700 ns/day, 6.486 hours/ns, 42.826 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.029 | 23.029 | 23.029 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081136 | 0.081136 | 0.081136 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 0.80 Other | | 0.05324 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611678 ave 611678 max 611678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611678 Ave neighs/atom = 305.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.199426249757, Press = 0.590363065164731 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17317.96 -17317.96 -17400.569 -17400.569 319.70655 319.70655 31561.35 31561.35 -1498.7932 -1498.7932 41000 -17321.788 -17321.788 -17401.695 -17401.695 309.24691 309.24691 31523.34 31523.34 2235.6105 2235.6105 Loop time of 23.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 3.641 ns/day, 6.591 hours/ns, 42.143 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.508 | 23.508 | 23.508 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080612 | 0.080612 | 0.080612 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12669 | 0.12669 | 0.14623 | 0.0 | 0.63 Other | | 0.0129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612896 ave 612896 max 612896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612896 Ave neighs/atom = 306.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.23799792477, Press = -0.8203133278162 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17308.49 -17308.49 -17394.39 -17394.39 332.43937 332.43937 31551.191 31551.191 535.82996 535.82996 42000 -17309.342 -17309.342 -17395.601 -17395.601 333.83156 333.83156 31559.522 31559.522 -520.07637 -520.07637 Loop time of 23.3206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.478 hours/ns, 42.881 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.038 | 23.038 | 23.038 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10141 | 0.10141 | 0.10141 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.16792 | 0.16792 | 0.16792 | 0.0 | 0.72 Other | | 0.01297 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611774 ave 611774 max 611774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611774 Ave neighs/atom = 305.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.148553065857, Press = -1.4848641508132 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17309.342 -17309.342 -17395.601 -17395.601 333.83156 333.83156 31559.522 31559.522 -520.07637 -520.07637 43000 -17306.468 -17306.468 -17391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 Loop time of 21.5572 on 1 procs for 1000 steps with 2000 atoms Performance: 4.008 ns/day, 5.988 hours/ns, 46.388 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.341 | 21.341 | 21.341 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045339 | 0.045339 | 0.045339 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13773 | 0.13773 | 0.13773 | 0.0 | 0.64 Other | | 0.03289 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611504 ave 611504 max 611504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611504 Ave neighs/atom = 305.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.118149445857, Press = -2.11506714078378 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17306.468 -17306.468 -17391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 Loop time of 20.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 4.241 ns/day, 5.659 hours/ns, 49.082 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.173 | 20.173 | 20.173 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040422 | 0.040422 | 0.040422 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.72 Other | | 0.01279 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611436 ave 611436 max 611436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611436 Ave neighs/atom = 305.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078224138839, Press = -1.68029490306862 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 Loop time of 21.3086 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.929 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.087 | 21.087 | 21.087 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080814 | 0.080814 | 0.080814 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.60 Other | | 0.01279 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612894 ave 612894 max 612894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612894 Ave neighs/atom = 306.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018276984608, Press = -0.497884880435003 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 Loop time of 23.1448 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.429 hours/ns, 43.206 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.863 | 22.863 | 22.863 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10107 | 0.10107 | 0.10107 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.148 | 0.148 | 0.148 | 0.0 | 0.64 Other | | 0.0329 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611668 ave 611668 max 611668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611668 Ave neighs/atom = 305.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996582436918, Press = -0.904101202599376 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 Loop time of 18.0576 on 1 procs for 1000 steps with 2000 atoms Performance: 4.785 ns/day, 5.016 hours/ns, 55.378 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.836 | 17.836 | 17.836 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080338 | 0.080338 | 0.080338 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.71 Other | | 0.01277 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610642 ave 610642 max 610642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610642 Ave neighs/atom = 305.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961478151224, Press = -3.00836583828403 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 Loop time of 20.795 on 1 procs for 1000 steps with 2000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.088 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.532 | 20.532 | 20.532 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10187 | 0.10187 | 0.10187 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14818 | 0.14818 | 0.14818 | 0.0 | 0.71 Other | | 0.01298 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610004 ave 610004 max 610004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610004 Ave neighs/atom = 305.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930530153784, Press = -2.37435225161705 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 Loop time of 19.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.398 ns/day, 5.457 hours/ns, 50.907 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.365 | 19.365 | 19.365 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07655 | 0.07655 | 0.07655 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1689 | 0.1689 | 0.1689 | 0.0 | 0.86 Other | | 0.03293 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612358 ave 612358 max 612358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612358 Ave neighs/atom = 306.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85124371277, Press = -0.783577641946493 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 Loop time of 20.0845 on 1 procs for 1000 steps with 2000 atoms Performance: 4.302 ns/day, 5.579 hours/ns, 49.790 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.808 | 19.808 | 19.808 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080811 | 0.080811 | 0.080811 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18338 | 0.18338 | 0.18338 | 0.0 | 0.91 Other | | 0.01268 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612160 ave 612160 max 612160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612160 Ave neighs/atom = 306.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855789380103, Press = -0.97283904083502 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 Loop time of 18.6371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.656 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.456 | 18.456 | 18.456 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080679 | 0.080679 | 0.080679 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08746 | 0.08746 | 0.08746 | 0.0 | 0.47 Other | | 0.01279 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611128 ave 611128 max 611128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611128 Ave neighs/atom = 305.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802457222886, Press = -1.6902315992493 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 Loop time of 20.779 on 1 procs for 1000 steps with 2000 atoms Performance: 4.158 ns/day, 5.772 hours/ns, 48.126 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.537 | 20.537 | 20.537 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060782 | 0.060782 | 0.060782 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.71 Other | | 0.0328 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611304 ave 611304 max 611304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611304 Ave neighs/atom = 305.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839637478671, Press = -2.08496518957072 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 Loop time of 25.4918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.389 ns/day, 7.081 hours/ns, 39.228 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.168 | 25.168 | 25.168 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12015 | 0.12015 | 0.12015 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17101 | 0.17101 | 0.17101 | 0.0 | 0.67 Other | | 0.03279 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611326 ave 611326 max 611326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611326 Ave neighs/atom = 305.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871695739087, Press = -1.50517937661688 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 Loop time of 24.4247 on 1 procs for 1000 steps with 2000 atoms Performance: 3.537 ns/day, 6.785 hours/ns, 40.942 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.183 | 24.183 | 24.183 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060099 | 0.060099 | 0.060099 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16888 | 0.16888 | 0.16888 | 0.0 | 0.69 Other | | 0.01274 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611890 ave 611890 max 611890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611890 Ave neighs/atom = 305.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930450638671, Press = -0.353539949946499 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 Loop time of 24.0211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.597 ns/day, 6.673 hours/ns, 41.630 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.748 | 23.748 | 23.748 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090756 | 0.090756 | 0.090756 | 0.0 | 0.38 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14935 | 0.14935 | 0.14935 | 0.0 | 0.62 Other | | 0.03271 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612152 ave 612152 max 612152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612152 Ave neighs/atom = 306.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948518558039, Press = -1.77298006987879 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 Loop time of 22.8349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.784 ns/day, 6.343 hours/ns, 43.793 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.475 | 22.475 | 22.475 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079516 | 0.079516 | 0.079516 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22809 | 0.22809 | 0.22809 | 0.0 | 1.00 Other | | 0.05252 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609048 ave 609048 max 609048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609048 Ave neighs/atom = 304.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98189329207, Press = -2.49146382582461 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 Loop time of 23.2002 on 1 procs for 1000 steps with 2000 atoms Performance: 3.724 ns/day, 6.445 hours/ns, 43.103 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.848 | 22.848 | 22.848 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099897 | 0.099897 | 0.099897 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21943 | 0.21943 | 0.21943 | 0.0 | 0.95 Other | | 0.03272 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612270 ave 612270 max 612270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612270 Ave neighs/atom = 306.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99880923466, Press = -0.681514778849922 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 Loop time of 23.0716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.745 ns/day, 6.409 hours/ns, 43.343 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.85 | 22.85 | 22.85 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.65 Other | | 0.03266 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612454 ave 612454 max 612454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612454 Ave neighs/atom = 306.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955773167114, Press = -0.385196222706615 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 Loop time of 22.9905 on 1 procs for 1000 steps with 2000 atoms Performance: 3.758 ns/day, 6.386 hours/ns, 43.496 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.748 | 22.748 | 22.748 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 0.44 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.12964 | 0.12964 | 0.12964 | 0.0 | 0.56 Other | | 0.01283 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611608 ave 611608 max 611608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611608 Ave neighs/atom = 305.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926701450458, Press = -1.88180861277805 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 Loop time of 22.7736 on 1 procs for 1000 steps with 2000 atoms Performance: 3.794 ns/day, 6.326 hours/ns, 43.910 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.492 | 22.492 | 22.492 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099488 | 0.099488 | 0.099488 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14918 | 0.14918 | 0.14918 | 0.0 | 0.66 Other | | 0.03257 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611158 ave 611158 max 611158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611158 Ave neighs/atom = 305.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92837896052, Press = -1.46049025483533 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 Loop time of 22.9875 on 1 procs for 1000 steps with 2000 atoms Performance: 3.759 ns/day, 6.385 hours/ns, 43.502 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.746 | 22.746 | 22.746 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039774 | 0.039774 | 0.039774 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18917 | 0.18917 | 0.18917 | 0.0 | 0.82 Other | | 0.01259 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612778 ave 612778 max 612778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612778 Ave neighs/atom = 306.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959211138235, Press = -0.216681384268606 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 Loop time of 23.0663 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.407 hours/ns, 43.353 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.754 | 22.754 | 22.754 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079819 | 0.079819 | 0.079819 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19946 | 0.19946 | 0.19946 | 0.0 | 0.86 Other | | 0.03277 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612468 ave 612468 max 612468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612468 Ave neighs/atom = 306.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994772313208, Press = -0.913649216027044 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 Loop time of 22.9613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.552 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099689 | 0.099689 | 0.099689 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22971 | 0.22971 | 0.22971 | 0.0 | 1.00 Other | | 0.01285 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609758 ave 609758 max 609758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609758 Ave neighs/atom = 304.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966018929799, Press = -2.44829832344141 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 Loop time of 22.7317 on 1 procs for 1000 steps with 2000 atoms Performance: 3.801 ns/day, 6.314 hours/ns, 43.991 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.495 | 22.495 | 22.495 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074819 | 0.074819 | 0.074819 | 0.0 | 0.33 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14926 | 0.14926 | 0.14926 | 0.0 | 0.66 Other | | 0.01262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611584 ave 611584 max 611584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611584 Ave neighs/atom = 305.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95885579938, Press = -0.990359171469516 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 Loop time of 22.9593 on 1 procs for 1000 steps with 2000 atoms Performance: 3.763 ns/day, 6.378 hours/ns, 43.555 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.698 | 22.698 | 22.698 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059671 | 0.059671 | 0.059671 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16923 | 0.16923 | 0.16923 | 0.0 | 0.74 Other | | 0.03262 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612868 ave 612868 max 612868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612868 Ave neighs/atom = 306.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991856356146, Press = -0.843538628431174 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 Loop time of 22.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.831 ns/day, 6.265 hours/ns, 44.337 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.294 | 22.294 | 22.294 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039217 | 0.039217 | 0.039217 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18891 | 0.18891 | 0.18891 | 0.0 | 0.84 Other | | 0.03255 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611258 ave 611258 max 611258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611258 Ave neighs/atom = 305.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013238240382, Press = -0.863574642805724 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 Loop time of 22.3495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.866 ns/day, 6.208 hours/ns, 44.744 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.088 | 22.088 | 22.088 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059435 | 0.059435 | 0.059435 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.76 Other | | 0.03258 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611454 ave 611454 max 611454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611454 Ave neighs/atom = 305.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995185494968, Press = -2.1080553372479 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 Loop time of 22.899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.773 ns/day, 6.361 hours/ns, 43.670 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.5 | 22.5 | 22.5 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039701 | 0.039701 | 0.039701 | 0.0 | 0.17 Output | 0.017176 | 0.017176 | 0.017176 | 0.0 | 0.08 Modify | 0.30911 | 0.30911 | 0.30911 | 0.0 | 1.35 Other | | 0.0328 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611100 ave 611100 max 611100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611100 Ave neighs/atom = 305.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957812638142, Press = -1.1938640569676 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 Loop time of 21.403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.723 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.142 | 21.142 | 21.142 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059613 | 0.059613 | 0.059613 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18872 | 0.18872 | 0.18872 | 0.0 | 0.88 Other | | 0.01262 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613718 ave 613718 max 613718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613718 Ave neighs/atom = 306.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935017265262, Press = -0.140375107018731 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 Loop time of 22.6806 on 1 procs for 1000 steps with 2000 atoms Performance: 3.809 ns/day, 6.300 hours/ns, 44.091 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.75 Other | | 0.05294 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611798 ave 611798 max 611798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611798 Ave neighs/atom = 305.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90736080028, Press = -0.593277412714997 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 Loop time of 21.3091 on 1 procs for 1000 steps with 2000 atoms Performance: 4.055 ns/day, 5.919 hours/ns, 46.928 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.924 | 20.924 | 20.924 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079646 | 0.079646 | 0.079646 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23255 | 0.23255 | 0.23255 | 0.0 | 1.09 Other | | 0.07281 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611728 ave 611728 max 611728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611728 Ave neighs/atom = 305.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910167874019, Press = -1.28260702948367 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 Loop time of 22.0447 on 1 procs for 1000 steps with 2000 atoms Performance: 3.919 ns/day, 6.124 hours/ns, 45.362 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.744 | 21.744 | 21.744 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22861 | 0.22861 | 0.22861 | 0.0 | 1.04 Other | | 0.01258 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611226 ave 611226 max 611226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611226 Ave neighs/atom = 305.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879885515925, Press = -1.1952539204294 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 Loop time of 22.382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.679 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.062 | 22.062 | 22.062 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.53 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.67 Other | | 0.05263 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612046 ave 612046 max 612046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612046 Ave neighs/atom = 306.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836041573132, Press = -1.09075231285659 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 Loop time of 19.0282 on 1 procs for 1000 steps with 2000 atoms Performance: 4.541 ns/day, 5.286 hours/ns, 52.554 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.807 | 18.807 | 18.807 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09953 | 0.09953 | 0.09953 | 0.0 | 0.52 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.57 Other | | 0.01269 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612218 ave 612218 max 612218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612218 Ave neighs/atom = 306.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840238402961, Press = -0.717591396176203 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 Loop time of 21.5123 on 1 procs for 1000 steps with 2000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.485 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.29 | 21.29 | 21.29 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039633 | 0.039633 | 0.039633 | 0.0 | 0.18 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.16964 | 0.16964 | 0.16964 | 0.0 | 0.79 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612346 ave 612346 max 612346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612346 Ave neighs/atom = 306.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873582890985, Press = -1.04179071473077 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 Loop time of 18.4894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.085 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.199 | 18.199 | 18.199 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16837 | 0.16837 | 0.16837 | 0.0 | 0.91 Other | | 0.01265 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611716 ave 611716 max 611716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611716 Ave neighs/atom = 305.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889222689775, Press = -1.06094535977024 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 Loop time of 20.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.195 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.427 | 20.427 | 20.427 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10005 | 0.10005 | 0.10005 | 0.0 | 0.48 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20919 | 0.20919 | 0.20919 | 0.0 | 1.01 Other | | 0.01268 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612640 ave 612640 max 612640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612640 Ave neighs/atom = 306.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88999389015, Press = -0.0643357835924515 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 Loop time of 21.5034 on 1 procs for 1000 steps with 2000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.504 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.26 | 21.26 | 21.26 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059765 | 0.059765 | 0.059765 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 0.70 Other | | 0.03293 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612606 ave 612606 max 612606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612606 Ave neighs/atom = 306.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857913382102, Press = -0.907522704871396 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 Loop time of 20.6641 on 1 procs for 1000 steps with 2000 atoms Performance: 4.181 ns/day, 5.740 hours/ns, 48.393 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.413 | 20.413 | 20.413 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059305 | 0.059305 | 0.059305 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17929 | 0.17929 | 0.17929 | 0.0 | 0.87 Other | | 0.01267 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610670 ave 610670 max 610670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610670 Ave neighs/atom = 305.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851024980873, Press = -1.88209309558007 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 Loop time of 21.1233 on 1 procs for 1000 steps with 2000 atoms Performance: 4.090 ns/day, 5.868 hours/ns, 47.341 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.861 | 20.861 | 20.861 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059149 | 0.059149 | 0.059149 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19033 | 0.19033 | 0.19033 | 0.0 | 0.90 Other | | 0.01265 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611952 ave 611952 max 611952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611952 Ave neighs/atom = 305.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838616973874, Press = -1.03500031967929 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 Loop time of 20.7892 on 1 procs for 1000 steps with 2000 atoms Performance: 4.156 ns/day, 5.775 hours/ns, 48.102 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.502 | 20.502 | 20.502 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16935 | 0.16935 | 0.16935 | 0.0 | 0.81 Other | | 0.01278 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612384 ave 612384 max 612384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612384 Ave neighs/atom = 306.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835108024148, Press = -0.755164609414732 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 Loop time of 20.6505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.184 ns/day, 5.736 hours/ns, 48.425 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.341 | 20.341 | 20.341 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099195 | 0.099195 | 0.099195 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19761 | 0.19761 | 0.19761 | 0.0 | 0.96 Other | | 0.01243 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612276 ave 612276 max 612276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612276 Ave neighs/atom = 306.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816167252839, Press = -0.875489560210677 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 Loop time of 19.4299 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.467 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.185 | 19.185 | 19.185 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05924 | 0.05924 | 0.05924 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17268 | 0.17268 | 0.17268 | 0.0 | 0.89 Other | | 0.01322 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612194 ave 612194 max 612194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612194 Ave neighs/atom = 306.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789816411616, Press = -0.49094954153391 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 Loop time of 21.5416 on 1 procs for 1000 steps with 2000 atoms Performance: 4.011 ns/day, 5.984 hours/ns, 46.422 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.29 | 21.29 | 21.29 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059256 | 0.059256 | 0.059256 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17983 | 0.17983 | 0.17983 | 0.0 | 0.83 Other | | 0.01256 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611918 ave 611918 max 611918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611918 Ave neighs/atom = 305.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828671920109, Press = -1.26155207494312 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 Loop time of 19.101 on 1 procs for 1000 steps with 2000 atoms Performance: 4.523 ns/day, 5.306 hours/ns, 52.353 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.86 | 18.86 | 18.86 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07915 | 0.07915 | 0.07915 | 0.0 | 0.41 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.78 Other | | 0.0126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611260 ave 611260 max 611260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611260 Ave neighs/atom = 305.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847631067306, Press = -1.49437779548483 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 Loop time of 20.1156 on 1 procs for 1000 steps with 2000 atoms Performance: 4.295 ns/day, 5.588 hours/ns, 49.713 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.875 | 19.875 | 19.875 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07919 | 0.07919 | 0.07919 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14909 | 0.14909 | 0.14909 | 0.0 | 0.74 Other | | 0.01239 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612180 ave 612180 max 612180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612180 Ave neighs/atom = 306.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867945686849, Press = -0.334557168227302 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 Loop time of 20.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.188 ns/day, 5.731 hours/ns, 48.471 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.379 | 20.379 | 20.379 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039172 | 0.039172 | 0.039172 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17894 | 0.17894 | 0.17894 | 0.0 | 0.87 Other | | 0.03354 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612464 ave 612464 max 612464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612464 Ave neighs/atom = 306.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879536056581, Press = -0.694385354738365 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 Loop time of 19.4294 on 1 procs for 1000 steps with 2000 atoms Performance: 4.447 ns/day, 5.397 hours/ns, 51.468 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.188 | 19.188 | 19.188 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11952 | 0.11952 | 0.11952 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.56 Other | | 0.01253 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610608 ave 610608 max 610608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610608 Ave neighs/atom = 305.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927006764063, Press = -1.37892975607798 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 Loop time of 20.4108 on 1 procs for 1000 steps with 2000 atoms Performance: 4.233 ns/day, 5.670 hours/ns, 48.994 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079428 | 0.079428 | 0.079428 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14874 | 0.14874 | 0.14874 | 0.0 | 0.73 Other | | 0.01255 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611426 ave 611426 max 611426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611426 Ave neighs/atom = 305.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941532385216, Press = -0.929065436532816 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 Loop time of 19.2787 on 1 procs for 1000 steps with 2000 atoms Performance: 4.482 ns/day, 5.355 hours/ns, 51.871 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.038 | 19.038 | 19.038 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059317 | 0.059317 | 0.059317 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16918 | 0.16918 | 0.16918 | 0.0 | 0.88 Other | | 0.01258 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611870 ave 611870 max 611870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611870 Ave neighs/atom = 305.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976741201459, Press = -0.595332210599448 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 Loop time of 21.6917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.101 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.4 | 21.4 | 21.4 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059444 | 0.059444 | 0.059444 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21991 | 0.21991 | 0.21991 | 0.0 | 1.01 Other | | 0.01263 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611964 ave 611964 max 611964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611964 Ave neighs/atom = 305.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995436122491, Press = -1.00329782564803 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 Loop time of 21.4796 on 1 procs for 1000 steps with 2000 atoms Performance: 4.022 ns/day, 5.967 hours/ns, 46.556 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.146 | 21.146 | 21.146 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059097 | 0.059097 | 0.059097 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2611 | 0.2611 | 0.2611 | 0.0 | 1.22 Other | | 0.0129 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610366 ave 610366 max 610366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610366 Ave neighs/atom = 305.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022761895653, Press = -1.98299894960318 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 Loop time of 21.0909 on 1 procs for 1000 steps with 2000 atoms Performance: 4.097 ns/day, 5.859 hours/ns, 47.414 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.728 | 20.728 | 20.728 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039543 | 0.039543 | 0.039543 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29082 | 0.29082 | 0.29082 | 0.0 | 1.38 Other | | 0.03277 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612434 ave 612434 max 612434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612434 Ave neighs/atom = 306.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047009361473, Press = -0.691127508698326 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 Loop time of 19.956 on 1 procs for 1000 steps with 2000 atoms Performance: 4.330 ns/day, 5.543 hours/ns, 50.110 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.658 | 19.658 | 19.658 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07935 | 0.07935 | 0.07935 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20629 | 0.20629 | 0.20629 | 0.0 | 1.03 Other | | 0.01245 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613670 ave 613670 max 613670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613670 Ave neighs/atom = 306.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059258419139, Press = -0.348674504243557 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 Loop time of 19.0847 on 1 procs for 1000 steps with 2000 atoms Performance: 4.527 ns/day, 5.301 hours/ns, 52.398 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.823 | 18.823 | 18.823 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078755 | 0.078755 | 0.078755 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.58 Other | | 0.07258 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612376 ave 612376 max 612376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612376 Ave neighs/atom = 306.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.051448514497, Press = -0.733414107929131 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 Loop time of 20.1697 on 1 procs for 1000 steps with 2000 atoms Performance: 4.284 ns/day, 5.603 hours/ns, 49.579 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.983 | 19.983 | 19.983 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044486 | 0.044486 | 0.044486 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13004 | 0.13004 | 0.13004 | 0.0 | 0.64 Other | | 0.01251 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610892 ave 610892 max 610892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610892 Ave neighs/atom = 305.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054713301887, Press = -1.30860747325641 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 Loop time of 18.7066 on 1 procs for 1000 steps with 2000 atoms Performance: 4.619 ns/day, 5.196 hours/ns, 53.457 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.431 | 18.431 | 18.431 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072698 | 0.072698 | 0.072698 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1706 | 0.1706 | 0.1706 | 0.0 | 0.91 Other | | 0.03256 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611998 ave 611998 max 611998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611998 Ave neighs/atom = 305.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027756419964, Press = -0.900401216951097 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 98000 -17311.359 -17311.359 -17396.347 -17396.347 328.91226 328.91226 31542.339 31542.339 1258.2806 1258.2806 Loop time of 22.9782 on 1 procs for 1000 steps with 2000 atoms Performance: 3.760 ns/day, 6.383 hours/ns, 43.519 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.755 | 22.755 | 22.755 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079733 | 0.079733 | 0.079733 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13081 | 0.13081 | 0.13081 | 0.0 | 0.57 Other | | 0.01274 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613400 ave 613400 max 613400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613400 Ave neighs/atom = 306.7 Neighbor list builds = 0 Dangerous builds = 0 31556.2953271213 LAMMPS calculation completed