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 = 4.0497 4.0497 4.0497 Created orthogonal box = (0 0 0) to (40.497 40.497 40.497) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000485897 secs Initial system volume: 66415.1948248735 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 = 7.60004 ghost atom cutoff = 7.60004 binsize = 3.80002, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.60004 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13301.623 -13301.623 -13473.832 -13473.832 333.15 333.15 66415.195 66415.195 2769.5066 2769.5066 1000 -13096.666 -13096.666 -13273.508 -13273.508 342.11337 342.11337 68955.158 68955.158 323.11601 323.11601 Loop time of 20.5055 on 1 procs for 1000 steps with 4000 atoms Performance: 4.214 ns/day, 5.696 hours/ns, 48.767 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.948 | 19.948 | 19.948 | 0.0 | 97.28 Neigh | 0.069835 | 0.069835 | 0.069835 | 0.0 | 0.34 Comm | 0.080074 | 0.080074 | 0.080074 | 0.0 | 0.39 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.38752 | 0.38752 | 0.38752 | 0.0 | 1.89 Other | | 0.01972 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 409622 ave 409622 max 409622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409622 Ave neighs/atom = 102.406 Neighbor list builds = 2 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13096.666 -13096.666 -13273.508 -13273.508 342.11337 342.11337 68955.158 68955.158 323.11601 323.11601 2000 -13120.588 -13120.588 -13289.319 -13289.319 326.42121 326.42121 68804.289 68804.289 -447.21871 -447.21871 Loop time of 20.5624 on 1 procs for 1000 steps with 4000 atoms Performance: 4.202 ns/day, 5.712 hours/ns, 48.632 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.03 | 20.03 | 20.03 | 0.0 | 97.41 Neigh | 0.095136 | 0.095136 | 0.095136 | 0.0 | 0.46 Comm | 0.060335 | 0.060335 | 0.060335 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33665 | 0.33665 | 0.33665 | 0.0 | 1.64 Other | | 0.03975 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 411440 ave 411440 max 411440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411440 Ave neighs/atom = 102.86 Neighbor list builds = 3 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13120.588 -13120.588 -13289.319 -13289.319 326.42121 326.42121 68804.289 68804.289 -447.21871 -447.21871 3000 -13108.042 -13108.042 -13283.325 -13283.325 339.09671 339.09671 68854.582 68854.582 -48.160236 -48.160236 Loop time of 19.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 4.345 ns/day, 5.523 hours/ns, 50.292 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.478 | 19.478 | 19.478 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079787 | 0.079787 | 0.079787 | 0.0 | 0.40 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.30609 | 0.30609 | 0.30609 | 0.0 | 1.54 Other | | 0.02017 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 410272 ave 410272 max 410272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410272 Ave neighs/atom = 102.568 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13108.042 -13108.042 -13283.325 -13283.325 339.09671 339.09671 68854.582 68854.582 -48.160236 -48.160236 4000 -13114.758 -13114.758 -13285.777 -13285.777 330.84733 330.84733 68814.435 68814.435 -121.90806 -121.90806 Loop time of 20.1857 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.607 hours/ns, 49.540 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 | 19.745 | 19.745 | 19.745 | 0.0 | 97.82 Neigh | 0.015812 | 0.015812 | 0.015812 | 0.0 | 0.08 Comm | 0.040025 | 0.040025 | 0.040025 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36525 | 0.36525 | 0.36525 | 0.0 | 1.81 Other | | 0.01982 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 409598 ave 409598 max 409598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409598 Ave neighs/atom = 102.4 Neighbor list builds = 1 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13114.758 -13114.758 -13285.777 -13285.777 330.84733 330.84733 68814.435 68814.435 -121.90806 -121.90806 5000 -13109.747 -13109.747 -13282.98 -13282.98 335.13083 335.13083 68816.305 68816.305 469.70949 469.70949 Loop time of 21.1022 on 1 procs for 1000 steps with 4000 atoms Performance: 4.094 ns/day, 5.862 hours/ns, 47.388 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.459 | 20.459 | 20.459 | 0.0 | 96.95 Neigh | 0.08567 | 0.08567 | 0.08567 | 0.0 | 0.41 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39691 | 0.39691 | 0.39691 | 0.0 | 1.88 Other | | 0.03989 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 410168 ave 410168 max 410168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410168 Ave neighs/atom = 102.542 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 334.554007923859, Press = 286.779270421009 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13109.747 -13109.747 -13282.98 -13282.98 335.13083 335.13083 68816.305 68816.305 469.70949 469.70949 6000 -13112.808 -13112.808 -13282.861 -13282.861 328.9785 328.9785 68865.4 68865.4 -72.302955 -72.302955 Loop time of 21.2102 on 1 procs for 1000 steps with 4000 atoms Performance: 4.074 ns/day, 5.892 hours/ns, 47.147 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.399 | 20.399 | 20.399 | 0.0 | 96.18 Neigh | 0.21032 | 0.21032 | 0.21032 | 0.0 | 0.99 Comm | 0.12096 | 0.12096 | 0.12096 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.46034 | 0.46034 | 0.46034 | 0.0 | 2.17 Other | | 0.0196 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 410368 ave 410368 max 410368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410368 Ave neighs/atom = 102.592 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 333.738214535894, Press = 23.9479468717354 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13112.808 -13112.808 -13282.861 -13282.861 328.9785 328.9785 68865.4 68865.4 -72.302955 -72.302955 7000 -13109.374 -13109.374 -13281.231 -13281.231 332.46942 332.46942 68833.022 68833.022 532.39411 532.39411 Loop time of 20.191 on 1 procs for 1000 steps with 4000 atoms Performance: 4.279 ns/day, 5.609 hours/ns, 49.527 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 | 19.645 | 19.645 | 19.645 | 0.0 | 97.30 Neigh | 0.13579 | 0.13579 | 0.13579 | 0.0 | 0.67 Comm | 0.040609 | 0.040609 | 0.040609 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3099 | 0.3099 | 0.3099 | 0.0 | 1.53 Other | | 0.05954 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412500 ave 412500 max 412500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412500 Ave neighs/atom = 103.125 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 333.29154662509, Press = -20.7519814751365 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.374 -13109.374 -13281.231 -13281.231 332.46942 332.46942 68833.022 68833.022 532.39411 532.39411 8000 -13115.504 -13115.504 -13285.882 -13285.882 329.6064 329.6064 68779.406 68779.406 452.26496 452.26496 Loop time of 20.3963 on 1 procs for 1000 steps with 4000 atoms Performance: 4.236 ns/day, 5.666 hours/ns, 49.028 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.649 | 19.649 | 19.649 | 0.0 | 96.34 Neigh | 0.12847 | 0.12847 | 0.12847 | 0.0 | 0.63 Comm | 0.080952 | 0.080952 | 0.080952 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49791 | 0.49791 | 0.49791 | 0.0 | 2.44 Other | | 0.0398 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 409646 ave 409646 max 409646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409646 Ave neighs/atom = 102.412 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 333.353434870676, Press = 14.9854310653589 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13115.504 -13115.504 -13285.882 -13285.882 329.6064 329.6064 68779.406 68779.406 452.26496 452.26496 9000 -13115.492 -13115.492 -13287.862 -13287.862 333.46037 333.46037 68846.119 68846.119 -499.08648 -499.08648 Loop time of 19.7903 on 1 procs for 1000 steps with 4000 atoms Performance: 4.366 ns/day, 5.497 hours/ns, 50.530 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 | 19.22 | 19.22 | 19.22 | 0.0 | 97.12 Neigh | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.60 Comm | 0.080786 | 0.080786 | 0.080786 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31077 | 0.31077 | 0.31077 | 0.0 | 1.57 Other | | 0.0596 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 409742 ave 409742 max 409742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409742 Ave neighs/atom = 102.436 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 333.149123804728, Press = -0.47064920993055 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13115.492 -13115.492 -13287.862 -13287.862 333.46037 333.46037 68846.119 68846.119 -499.08648 -499.08648 10000 -13106.906 -13106.906 -13279.801 -13279.801 334.47638 334.47638 68943.578 68943.578 -565.69985 -565.69985 Loop time of 18.1529 on 1 procs for 1000 steps with 4000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.088 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 | 17.722 | 17.722 | 17.722 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11974 | 0.11974 | 0.11974 | 0.0 | 0.66 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.27046 | 0.27046 | 0.27046 | 0.0 | 1.49 Other | | 0.04036 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 410288 ave 410288 max 410288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410288 Ave neighs/atom = 102.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.246662163808, Press = 2.87823115138793 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13106.906 -13106.906 -13279.801 -13279.801 334.47638 334.47638 68943.578 68943.578 -565.69985 -565.69985 11000 -13114.21 -13114.21 -13286.259 -13286.259 332.8406 332.8406 68793.551 68793.551 219.75634 219.75634 Loop time of 18.5275 on 1 procs for 1000 steps with 4000 atoms Performance: 4.663 ns/day, 5.147 hours/ns, 53.974 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 | 18.049 | 18.049 | 18.049 | 0.0 | 97.42 Neigh | 0.068143 | 0.068143 | 0.068143 | 0.0 | 0.37 Comm | 0.080801 | 0.080801 | 0.080801 | 0.0 | 0.44 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.28999 | 0.28999 | 0.28999 | 0.0 | 1.57 Other | | 0.03989 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 409486 ave 409486 max 409486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 409486 Ave neighs/atom = 102.371 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 333.256777271727, Press = 1.62737098660153 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13114.21 -13114.21 -13286.259 -13286.259 332.8406 332.8406 68793.551 68793.551 219.75634 219.75634 12000 -13112.816 -13112.816 -13287.761 -13287.761 338.44223 338.44223 68879.122 68879.122 -852.1909 -852.1909 Loop time of 18.8816 on 1 procs for 1000 steps with 4000 atoms Performance: 4.576 ns/day, 5.245 hours/ns, 52.962 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.442 | 18.442 | 18.442 | 0.0 | 97.67 Neigh | 0.089012 | 0.089012 | 0.089012 | 0.0 | 0.47 Comm | 0.10075 | 0.10075 | 0.10075 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21 | 0.21 | 0.21 | 0.0.0 | 2.08 Other | | 0.01979 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 411626 ave 411626 max 411626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411626 Ave neighs/atom = 102.906 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.760966755068, Press = -2.27476719439082 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13132.322 -13132.322 -13294.209 -13294.209 313.18152 313.18152 68708.401 68708.401 -121.05458 -121.05458 13000 -13136.539 -13136.539 -13296.805 -13296.805 310.04505 310.04505 68679.634 68679.634 -225.04989 -225.04989 Loop time of 16.0926 on 1 procs for 1000 steps with 4000 atoms Performance: 5.369 ns/day, 4.470 hours/ns, 62.140 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 | 15.653 | 15.653 | 15.653 | 0.0 | 97.27 Neigh | 0.029001 | 0.029001 | 0.029001 | 0.0 | 0.18 Comm | 0.1205 | 0.1205 | 0.1205 | 0.0 | 0.75 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25005 | 0.25005 | 0.25005 | 0.0 | 1.55 Other | | 0.03973 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 411992 ave 411992 max 411992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411992 Ave neighs/atom = 102.998 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 313.641596565664, Press = -0.579047511023003 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13136.539 -13136.539 -13296.805 -13296.805 310.04505 310.04505 68679.634 68679.634 -225.04989 -225.04989 14000 -13131.97 -13131.97 -13295.078 -13295.078 315.54291 315.54291 68615.92 68615.92 828.15573 828.15573 Loop time of 14.8017 on 1 procs for 1000 steps with 4000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.436 | 14.436 | 14.436 | 0.0 | 97.53 Neigh | 0.01262 | 0.01262 | 0.01262 | 0.0 | 0.09 Comm | 0.060684 | 0.060684 | 0.060684 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25249 | 0.25249 | 0.25249 | 0.0 | 1.71 Other | | 0.03998 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412000 ave 412000 max 412000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412000 Ave neighs/atom = 103 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 313.759983148385, Press = -1.02426179668194 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13131.97 -13131.97 -13295.078 -13295.078 315.54291 315.54291 68615.92 68615.92 828.15573 828.15573 15000 -13138.287 -13138.287 -13296.764 -13296.764 306.58563 306.58563 68762.671 68762.671 -1040.0923 -1040.0923 Loop time of 16.6203 on 1 procs for 1000 steps with 4000 atoms Performance: 5.198 ns/day, 4.617 hours/ns, 60.167 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 96.48 Neigh | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.74 Comm | 0.06056 | 0.06056 | 0.06056 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38186 | 0.38186 | 0.38186 | 0.0 | 2.30 Other | | 0.01974 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412780 ave 412780 max 412780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412780 Ave neighs/atom = 103.195 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.75628929718, Press = -1.26142241305927 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13138.287 -13138.287 -13296.764 -13296.764 306.58563 306.58563 68762.671 68762.671 -1040.0923 -1040.0923 16000 -13132.221 -13132.221 -13295.051 -13295.051 315.00461 315.00461 68548.14 68548.14 1477.2019 1477.2019 Loop time of 15.864 on 1 procs for 1000 steps with 4000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.036 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059794 | 0.059794 | 0.059794 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21093 | 0.21093 | 0.21093 | 0.0 | 1.33 Other | | 0.04018 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 410408 ave 410408 max 410408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 410408 Ave neighs/atom = 102.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.71399143752, Press = 1.15759764142852 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13132.221 -13132.221 -13295.051 -13295.051 315.00461 315.00461 68548.14 68548.14 1477.2019 1477.2019 17000 -13139.259 -13139.259 -13299.137 -13299.137 309.29546 309.29546 68606.699 68606.699 244.4327 244.4327 Loop time of 15.3882 on 1 procs for 1000 steps with 4000 atoms Performance: 5.615 ns/day, 4.274 hours/ns, 64.985 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 | 15.037 | 15.037 | 15.03787 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080145 | 0.080145 | 0.080145 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28039 | 0.28039 | 0.28039 | 0.0 | 1.87 Other | | 0.02027 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412804 ave 412804 max 412804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412804 Ave neighs/atom = 103.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.861376190127, Press = 0.143389547828528 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13159.66 -13159.66 -13312.8 -13312.8 296.26033 296.26033 68331.811 68331.811 1408.1021 1408.1021 18000 -13154.473 -13154.473 -13305.366 -13305.366 291.91342 291.91342 68539.393 68539.393 49.834656 49.834656 Loop time of 16.4989 on 1 procs for 1000 steps with 4000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.610 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.066 | 16.066 | 16.066 | 0.0 | 97.38 Neigh | 0.050431 | 0.050431 | 0.050431 | 0.0 | 0.31 Comm | 0.040728 | 0.040728 | 0.040728 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2816 | 0.2816 | 0.2816 | 0.0 | 1.71 Other | | 0.06008 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412446 ave 412446 max 412446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412446 Ave neighs/atom = 103.112 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 292.773209454689, Press = -1.80160052555364 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13154.473 -13154.473 -13305.366 -13305.366 291.91342 291.91342 68539.393 68539.393 49.834656 49.834656 19000 -13155.315 -13155.315 -13306.957 -13306.957 293.36219 293.36219 68664.353 68664.353 -1370.1338 -1370.1338 Loop time of 13.9788 on 1 procs for 1000 steps with 4000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.537 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.569 | 13.569 | 13.569 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039802 | 0.039802 | 0.039802 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35008 | 0.35008 | 0.35008 | 0.0 | 2.50 Other | | 0.01997 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 413108 ave 413108 max 413108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413108 Ave neighs/atom = 103.277 Neighbor list builds = 0 Dangerous builds =ilds = 0 flag: Temp = 252.849765926461, Press = 0.117424754722539 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13208.059 -13208.059 -13338.059 -13338.059 251.49322 251.49322 68154.566 68154.566 -375.49491 -375.49491 20000 -13202.683 -13202.683 -13332.607 -13332.607 251.34696 251.34696 68238.648 68238.648 -614.94282 -614.94282 Loop time of 15.4473 on 1 procs for 1000 steps with 4000 atoms Performance: 5.593 ns/day, 4.291 hours/ns, 64.736 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 | 15.115 | 15.115 | 15.115 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039732 | 0.039732 | 0.039732 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27194 | 0.27194 | 0.27194 | 0.0 | 1.76 Other | | 0.02021 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 417030 ave 417030 max 417030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417030 Ave neighs/atom = 104.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.782168697522, Press = 1.31089226570963 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13202.683 -13202.683 -13332.607 -13332.607 251.34696 251.34696 68238.648 68238.648 -614.94282 -614.94282 21000 -13204.41 -13204.41 -13333.358 -13333.358 249.45744 249.45744 68216.65 68216.65 -423.69444 -423.69444 Loop time of 15.186 on 1 procs for 1000 steps with 4000 atoms Performance: 5.689 ns/day, 4.218 hours/ns, 65.850 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.846 | 14.846 | 14.846 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040766 | 0.040766 | 0.040766 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.84 Other | | 0.02041 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 416130 ave 416130 max 416130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416130 Ave neighs/atom = 104.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.73400196236, Press = -1.12553219230105 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13204.41 -13204.41 -13333.358 -13333.358 249.45744 249.45744 68216.65 68216.65 -423.69444 -423.69444 22000 -13200.839 -13200.839 -13332.593 -13332.593 254.88777 254.88777 68193.881 68193.881 -100.69606 -100.69606 Loop time of 13.9952 on 1 procs for 1000 steps with 4000 atoms Performance: 6.174 ns/day, 3.888 hour, 85.405 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.418 | 11.418 | 11.418 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040261 | 0.040261 | 0.040261 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23035 | 0.23035 | 0.23035 | 0.0 | 1.97 Other | | 0.02027 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 413640 ave 413640 max 413640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413640 Ave neighs/atom = 103.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.834103535192, Press = 0.831993780022658 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13157.317 -13157.317 -13307.897 -13307.897 291.30652 291.30652 68498.157 68498.157 159.51186 159.51186 23000 -13156.462 -13156.462 -13311.374 -13311.374 299.68778 299.68778 68445.81 68445.81 277.29914 277.29914 Loop time of 12.5426 on 1 procs for 1000 steps with 4000 atoms Performance: 6.889 ns/day, 3.484 hours/ns, 79.728 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.152 | 12.152 | 12.152 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080077 | 0.080077 | 0.080077 | 0.0 | 0.64 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29009 | 0.29009 | 0.29009 | 0.0 | 2.31 Other | | 0.02031 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 413256 ave 413256 max 413256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413256 Ave neighs/atom = 103.314 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.767986134396, Press = -0.527309261376113 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13156.462 -13156.462 -13311.374 -13311.374 299.68778 299.68778 68445.81 68445.81 277.29914 277.29914 24000 -13161.519 -13161.519 -13311.119 -13311.119 289.41038 289.41038 68493.732 68493.732 -281.97024 -281.97024 Loop time of 11.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 7.438 ns/day, 3.226 hours/ns, 86.093 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.304 | 11.304 | 11.304 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059448 | 0.059448 | 0.059448 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22134 | 0.22134 | 0.22134 | 0.0 | 1.91 Other | | 0.03013 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 413676 ave 413676 max 413676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413676 Ave neighs/atom = 103.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.778855689413, Press = 0.970198014940769 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13161.519 -13161.519 -13311.119 -13311.119 289.41038 289.41038 68493.732 68493.732 -281.97024 -281.97024 25000 -13149.713 -13149.713 -13305.149 -13305.149 300.70066 300.70066 68580.947 68580.947 -292.15762 -292.15762 Loop time of 10.979 on 1 procs for 1000 steps with 4000 atoms Performance: 7.870 ns/day, 3.050 hours/ns, 91.083 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039917 | 0.039917 | 0.039917 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19169 | 0.19169 | 0.19169 | 0.0 | 1.75 Other | | 0.01999 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 413114 ave 413114 max 413114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413114 Ave neighs/atom = 103.278 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.851248947694, Press = 1.04065293556565 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13149.713 -13149.713 -13305.149 -13305.149 300.70066 300.70066 68580.947 68580.947 -292.15762 -292.15762 26000 -13159.851 -13159.851 -13312.393 -13312.393 295.10305 295.10305 68442.568 68442.568 260.02765 260.02765 Loop time of 10.674 on 1 procs for 1000 steps with 4000 atoms Performance: 8.094 ns/day, 2.965 hours/ns, 93.686 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.399 | 10.399 | 10.399 | 0.0 | 97.42 Neigh | 0.016316 | 0.016316 | 0.016316 | 0.0 | 0.15 Comm | 0.059949 | 0.059949 | 0.059949 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17916 | 0.17916 | 0.17916 | 0.0 | 1.68 Other | | 0.01954 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 414644 ave 414644 max 414644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414644 Ave neighs/atom = 103.661 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 292.916473343953, Press = -0.210095577418751 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13159.851 -13159.851 -13312.393 -13312.393 295.10305 295.10305 68442.568 68442.568 26054 -177.69445 -177.69445 27000 -13202.58 -13202.58 -13332.981 -13332.981 252.26853 252.26853 68211.704 68211.704 -397.87497 -397.87497 Loop time of 10.4419 on 1 procs for 1000 steps with 4000 atoms Performance: 8.274 ns/day, 2.901 hours/ns, 95.768 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.191 | 10.191 | 10.191 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039263 | 0.039263 | 0.039263 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.19171 | 0.19171 | 0.19171 | 0.0 | 1.84 Other | | 0.02016 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 417334 ave 417334 max 417334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417334 Ave neighs/atom = 104.334 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.794621474389, Press = -1.10608116979841 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13202.58 -13202.58 -13332.981 -13332.981 252.26853 252.26853 68211.704 68211.704 -397.87497 -397.87497 28000 -13200.49 -13200.49 -13331.849 -13331.849 254.12141 254.12141 68219.844 68219.844 -310.98026 -310.98026 Loop time of 9.92481 on 1 procs for 1000 steps with 4000 atoms Performance: 8.705 ns/day, 2.757 hours/ns, 100.758 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6751 | 9.6751 | 9.6751 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19009 | 0.19009 | 0.19009 | 0.0 | 1.92 Other | | 0.01995 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 416614 ave 416614 max 416614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416614 Ave neighs/atom = 104.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847913235196, Press = -0.979416826748384 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13200.49 -13200.49 -13331.849 -13331.849 254.12141 254.12141 68219.844 68219.844 -310.98026 -310.98026 29000 -13203.602 -13203.602 -13333.639 -13333.639 251.56512 251.56512 68178.714 68178.714 -95.07442 -95.07442 Loop time of 9.47945 on 1 procs for 1000 steps with 4000 atoms Performance: 9.114 ns/day, 2.633 hours/ns, 105.491 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2466 | 9.2466 | 9.2466 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 0.42 Output | 3.5048e-5e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 1.86 Other | | 0.01998 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 411922 ave 411922 max 411922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 411922 Ave neighs/atom = 102.981 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.843081494815, Press = 1.29030572840244 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13159.377 -13159.377 -13312.715 -13312.715 296.64148 296.64148 68574.03 68574.03 -1360.5336 -1360.5336 30000 -13154.384 -13154.384 -13305.344 -13305.344 292.04368 292.04368 68506.067 68506.067 484.88895 484.88895 Loop time of 9.09598 on 1 procs for 1000 steps with 4000 atoms Performance: 9.499 ns/day, 2.527 hours/ns, 109.939 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8644 | 8.8644 | 8.8644 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040004 | 0.040004 | 0.040004 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17157 | 0.17157 | 0.17157 | 0.0 | 1.89 Other | | 0.01997 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412152 ave 412152 max 412152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412152 Ave neighs/atom = 103.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.863805077242, Press = 0.164451099296488 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13154.384 -13154.384 -13305.344 -13305.344 292.04368 292.04368 68506.067 68506.067 484.88895 484.88895 31000 -13160.973 -13160.973 -13311.133 -13311.133 290.49518 290.49518 68522.031 68522.031 -587.15286 -587.15286 Loop time of 8.94553 on 1 procs for 1000 steps with 4000 atoms Performance: 9.658 ns/day, 2.485 hours/ns, 111.788 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7181 | 8.7181 | 8.7181 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03938 | 0.03938 | 0.03938 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16791 | 0.16791 | 0.16791 | 0.0 | 1.88 Other | | 0.02014 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 413894 ave 413894 max 413894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413894 Ave neighs/atom = 103.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.887673105718, Press = 0.0519444777541082 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13160.973 -13160.973 -13311.133 -13311.133 290.49518 290.49518 68522.031 68522.031 -587.15286 -587.15286 32000 -13159.521 -13159.521 -13312.521 -13312.521 295.98824 295.98824 68389.731 68389.731 802.89489 802.89489 Loop time of 8.95383 on 1 procs for 1000 steps with 4000 atoms Performance: 9.650 ns/day, 2.487 hours/ns, 111.684 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7258 | 8.7258 | 8.7258 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03909 | 0.03909 | 0.03909 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 1.89 Other | | 0.01991 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 412942 ave 412942 max 412942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 412942 Ave neighs/atom = 103.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.903428771089, Press = 0.54588901152369 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13159.521 -13159.521 -13312.521 -13312.521 295.98824 295.98824 68389.731 68389.731 802.89489 802.89489 33000 -13152.46 -13152.46 -13306.297 -13306.297 297.60854 297.60854 68459.892 68459.892 910.60513 910.60513 Loop time of 8.99662 on 1 procs for 1000 steps with 4000 atoms Performance: 9.604 ns/day, 2.499 hours/ns, 111.153 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7684 | 8.7684 | 8.7684 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039642 | 0.039642 | 0.039642 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.16866 | 0.16866 | 0.16866 | 0.0 | 1.87 Other | | 0.01989 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 415068 ave 415068 max 415068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415068 Ave neighs/atom = 103.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956229041953, Press = -0.935715233559515 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13152.46 -13152.46 -13306.297 -13306.297 297.60854 297.60854 68459.892 68459.892 910.60513 910.60513 34000 -13158.105 -13158.105 -13309.45 -13309.45 292.78675 292.78675 68558.838 68558.838 -746.24715 -746.24715 Loop time of 11.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 7.289 ns/day, 3.293 hours/ns, 84.359 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total ------- --------------------------------------------------------------- Pair | 11.331 | 11.331 | 11.331 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059051 | 0.059051 | 0.059051 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.207 | 0.207 | 0.207 | 0.0 | 1.78 Other | | 0.01982 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 416882 ave 416882 max 416882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416882 Ave neighs/atom = 104.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944803850046, Press = -1.64566925117306 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13203.615 -13203.615 -13334.17 -13334.17 252.56628 252.56628 68245.775 68245.775 -831.56431 -831.56431 35000 -13203.248 -13203.248 -13332.577 -13332.577 250.19541 250.19541 68171.965 68171.965 180.80206 180.80206 Loop time of 11.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 7.452 ns/day, 3.220 hours/ns, 86.254 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039578 | 0.039578 | 0.039578 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21087 | 0.21087 | 0.21087 | 0.0 | 1.82 Other | | 0.02068 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 415848 ave 415848 max 415848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415848 Ave neighs/atom = 103.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.944101058536, Press = -1.41188080211634 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13203.248 -13203.248 -13332.577 -13332.577 250.19541 250.19541 68171.965 68171.965 180.80206 180.80206 36000 -13203.211 -13203.211 -13334.446 -13334.446 253.88321 253.88321 68198.173 68198.173 -395.26275 -395.26275 Loop time of 11.7478 on 1 procs for 1000 steps with 4000 atoms Performance: 7.355 ns/day, 3.263 hours/ns, 85.122 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.498 | 11.498 | 11.498 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039651 | 0.039651 | 0.039651 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19042 | 0.19042 | 0.19042 | 0.0 | 1.62 Other | | 0.02009 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 416970 ave 416970 max 416970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416970 Ave neighs/atom = 104.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.920479281869, Press = -0.431344527135588 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13203.211 -13203.211 -13334.446 -13334.446 253.88321 253.88321 68198.173 68198.173 -395.26275 -395.26275 37000 -13203.437 -13203.437 -13335.088 -13335.088 254.68811 254.68811 68162.601 68162.601 -84.348628 -84.348628 Loop time of 12.0062 on 1 procs for 1000 steps with 4000 atoms Performance: 7.196 ns/day, 3.335 hours/ns, 83.290 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.674 | 11.674 | 11.674 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059533 | 0.059533 | 0.059533 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25199 | 0.25199 | 0.25199 | 0.0 | 2.10 Other | | 0.02024 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 416474 ave 416474 max 416474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416474 Ave neighs/atom = 104.118 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.942110781904, Press = -1.03987340187986 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13203.437 -13203.437 -13335.088 -13335.088 254.68811 254.68811 68162.601 68162.601 -84.348628 -84.348628 38000 -13200.191 -13200.191 -13333.716 -13333.716 258.31354 258.31354 68125.335 68125.335 590.74663 590.74663 Loop time of 11.5238 on 1 procs for 1000 steps with 4000 atoms Performance: 7.498 ns/day, 3.201 hours/ns, 86.777 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.174 | 11.174 | 11.174 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059353 | 0.059353 | 0.059353 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27013 | 0.27013 | 0.27013 | 0.0 | 2.34 Other | | 0.02031 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 417236 ave 417236 max 417236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417236 Ave neighs/atom = 104.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000236012786, Press = -0.982694518328825 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13200.191 -13200.191 -13333.716 -13333.716 258.31354 258.31354 68125.335 68125.335 590.74663 590.74663 39000 -13204.226 -13204.226 -13334.27 -13334.27 251.57887 251.57887 68110.304 68110.304 605.35834 605.35834 Loop time of 11.8385 on 1 procs for 1000 steps with 4000 atoms Performance: 7.298 ns/day, 3.288 hours/ns, 84.470 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059243 | 0.059243 | 0.059243 | 0.0 | 0.50 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.19039 | 0.19039 | 0.19039 | 0.0 | 1.61 Other | | 0.02008 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 417820 ave 417820 max 417820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417820 Ave neighs/atom = 104.455 Neighbor list builds = 0 Dangerous builds = 0 68169.2382731812 LAMMPS calculation completed