LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6203867 3.6203867 3.6203867 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.203867 36.203867 36.203867) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.021 seconds Initial system volume: 47453.1319343421 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47453.132 47453.132 3178.1465 3178.1465 1000 -13867.477 -13867.477 -14015.596 -14015.596 286.54657 286.54657 48100.673 48100.673 -985.32485 -985.32485 Loop time of 69.7874 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.385 hours/ns, 14.329 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.339 | 69.339 | 69.339 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12156 | 0.12156 | 0.12156 | 0.0 | 0.17 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.41 Other | | 0.03861 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13867.477 -13867.477 -14015.596 -14015.596 286.54657 286.54657 48100.673 48100.673 -985.32485 -985.32485 2000 -13878.63 -13878.63 -14023.447 -14023.447 280.15879 280.15879 48083.009 48083.009 -1053.2934 -1053.2934 Loop time of 76.2119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.134 ns/day, 21.170 hours/ns, 13.121 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.848 | 75.848 | 75.848 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077256 | 0.077256 | 0.077256 | 0.0 | 0.10 Output | 4.71e-05 | 4.71e-05 | 4.71e-05 | 0.0 | 0.00 Modify | 0.24898 | 0.24898 | 0.24898 | 0.0 | 0.33 Other | | 0.03799 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311066.0 ave 311066 max 311066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311066 Ave neighs/atom = 77.766500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13878.63 -13878.63 -14023.447 -14023.447 280.15879 280.15879 48083.009 48083.009 -1053.2934 -1053.2934 3000 -13873.307 -13873.307 -14020.37 -14020.37 284.5028 284.5028 48084.045 48084.045 -689.95849 -689.95849 Loop time of 73.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.529 hours/ns, 13.531 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.614 | 73.614 | 73.614 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038216 | 0.038216 | 0.038216 | 0.0 | 0.05 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.2356 | 0.2356 | 0.2356 | 0.0 | 0.32 Other | | 0.01802 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311320.0 ave 311320 max 311320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311320 Ave neighs/atom = 77.830000 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13873.307 -13873.307 -14020.37 -14020.37 284.5028 284.5028 48084.045 48084.045 -689.95849 -689.95849 4000 -13877.172 -13877.172 -14019.442 -14019.442 275.23023 275.23023 48080.378 48080.378 -623.18251 -623.18251 Loop time of 66.4806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.467 hours/ns, 15.042 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.225 | 66.225 | 66.225 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057553 | 0.057553 | 0.057553 | 0.0 | 0.09 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.17953 | 0.17953 | 0.17953 | 0.0 | 0.27 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311182.0 ave 311182 max 311182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311182 Ave neighs/atom = 77.795500 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13877.172 -13877.172 -14019.442 -14019.442 275.23023 334.28798 48175.532 48175.532 465.49831 465.49831 5000 -13812.847 -13812.847 -13989.721 -13989.721 342.17388 342.17388 48218.834 48218.834 -981.21152 -981.21152 Loop time of 76.3668 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.213 hours/ns, 13.095 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.049 | 76.049 | 76.049 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058648 | 0.058648 | 0.058648 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.24088 | 0.24088 | 0.24088 | 0.0 | 0.32 Other | | 0.01813 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310428.0 ave 310428 max 310428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310428 Ave neighs/atom = 77.607000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 336.89819300786, Press = 213.218982988739 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13812.847 -13812.847 -13989.721 -13989.721 342.17388 342.17388 48218.834 48218.834 -981.21152 -981.21152 6000 -13811.114 -13811.114 -13984.959 -13984.959 336.31496 336.31496 48239.394 48239.394 -1006.4319 -1006.4319 Loop time of 75.6857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.142 ns/day, 21.024 hours/ns, 13.213 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.329 | 75.329 | 75.329 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057823 | 0.057823 | 0.057823 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.26073 | 0.26073 | 0.26073 | 0.0 | 0.34 Other | | 0.03794 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310284.0 ave 310284 max 310284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310284 Ave neighs/atom = 77.571000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.521320307296, Press = 4.96083618968525 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.114 -13811.114 -13984.959 -13984.959 336.31496 336.31496 48239.394 48239.394 -1006.4319 -1006.4319 7000 -13817.264 -13817.264 -13985.396 -13985.396 325.26202 325.26202 48162.954 48162.954 888.04472 888.04472 Loop time of 66.9858 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.607 hours/ns, 14.929 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.673 | 66.673 | 66.673 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043072 | 0.043072 | 0.043072 | 0.0 | 0.06 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.2517 | 0.2517 | 0.2517 | 0.0 | 0.38 Other | | 0.01795 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.086536997471, Press = -18.1370599299389 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13817.264 -13817.264 -13985.396 -13985.396 325.26202 325.26202 48162.954 48162.954 888.04472 888.04472 8000 -13810.952 -13810.952 -13985.288 -13985.288 337.26464 337.26464 48109.988 48109.988 2628.9447 2628.9447 Loop time of 73.2248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.340 hours/ns, 13.657 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.908 | 72.908 | 72.908 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058015 | 0.058015 | 0.058015 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.24112 | 0.24112 | 0.24112 | 0.0 | 0.33 Other | | 0.01808 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310470.0 ave 310470 max 310470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310470 Ave neighs/atom = 77.617500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.268598115402, Press = 13.5256592895107 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13810.952 -13810.952 -13985.288 -13985.288 337.26464 337.26464 48109.988 48109.988 2628.9447 2628.9447 9000 -13809.764 -13809.764 -13981.483 -13981.483 332.20314 332.20314 48207.253 48207.253 -13.38915 -13.38915 Loop time of 70.9904 on 1 procs for 1000 steps with 4000 atoms Performance: 1.217 ns/day, 19.720 hours/ns, 14.086 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.692 | 70.692 | 70.692 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057767 | 0.057767 | 0.057767 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.22268 | 0.22268 | 0.22268 | 0.0 | 0.31 Other | | 0.01787 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622.0 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.655500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.386863384741, Press = -1.43415336582581 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13830.951 -13830.951 -13991.377 -13991.377 310.35379 310.35379 48214.157 48214.157 -1397.2472 -1397.2472 10000 -13833.961 -13833.961 -13996.809 -13996.809 315.04002 315.04002 48147.997 48147.997 109.13543 109.13543 Loop time of 74.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.717 hours/ns, 13.409 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.144 | 74.144 | 74.144 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11779 | 0.11779 | 0.11779 | 0.0 | 0.16 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.29996 | 0.29996 | 0.29996 | 0.0 | 0.40 Other | | 0.01803 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310382.0 ave 310382 max 310382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310382 Ave neighs/atom = 77.595500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.735149971624, Press = -13.906532307931 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13833.961 -13833.961 -13996.809 -13996.809 315.04002 315.04002 48147.997 48147.997 109.13543 109.13543 11000 -13831.617 -13831.617 -13996.946 -13996.946 319.84005 319.84005 48145.181 48145.181 206.64487 206.64487 Loop time of 74.5197 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.700 hours/ns, 13.419 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.112 | 74.112 | 74.112 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058002 | 0.058002 | 0.058002 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.33136 | 0.33136 | 0.33136 | 0.0 | 0.44 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310732.0 ave 310732 max 310732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310732 Ave neighs/atom = 77.683000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.682563956477, Press = 0.701082591841393 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13831.617 -13831.617 -13996.946 -13996.946 319.84005 319.84005 48145.181 48145.181 206.64487 206.64487 12000 -13834.351 -13834.351 -13997.876 -13997.876 316.35041 316.35041 48186.813 48186.813 -1078.5417 -1078.5417 Loop time of 72.1676 on 1 procs for 1000 steps with 4000 atoms Performance: 1.197 ns/day, 20.047 hours/ns, 13.857 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.824 | 71.824 | 71.824 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037403 | 0.037403 | 0.037403 | 0.0 | 0.05 Output | 4.87e-05 | 4.87e-05 | 4.87e-05 | 0.0 | 0.00 Modify | 0.28836 | 0.28836 | 0.28836 | 0.0 | 0.40 Other | | 0.01788 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704.0 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.75243701997, Press = -6.04847593329303 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13834.351 -13834.351 -13997.876 -13997.876 316.35041 316.35041 48186.813 48186.813 -1078.5417 -1078.5417 13000 -13831.54 -13831.54 -13993.811 -13993.811 313.92352 313.92352 48111.077 48111.077 1496.5249 1496.5249 Loop time of 74.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.166 ns/day, 20.586 hours/ns, 13.493 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 | 73.733 | 73.733 | 73.733 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081184 | 0.081184 | 0.081184 | 0.0 | 0.11 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.27383 | 0.27383 | 0.27383 | 0.0 | 0.37 Other | | 0.02229 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310622.0 ave 310622 max 310622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310622 Ave neighs/atom = 77.655500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.625028104729, Press = -3.33530856152258 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13831.54 -13831.54 -13993.811 -13993.811 313.92352 313.92352 48111.077 48111.077 1496.5249 1496.5249 14000 -13837.125 -13837.125 -13997.114 -13997.114 309.50834 309.50834 48187.457 48187.457 -1061.4295 -1061.4295 Loop time of 70.566 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.602 hours/ns, 14.171 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.224 | 70.224 | 70.224 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 0.08 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 0.38 Other | | 0.01842 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310638.0 ave 310638 max 310638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310638 Ave neighs/atom = 77.659500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.5587524128, Press = 2.71614979876471 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13837.125 -13837.125 -13997.114 -13997.114 309.50834 309.50834 48187.457 48187.457 -1061.4295 -1061.4295 15000 -13828.7 -13828.7 -13990.859 -13990.859 313.70758 313.70758 48172.077 48172.077 -28.352219 -28.352219 Loop time of 71.6691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.206 ns/day, 19.908 hours/ns, 13.953 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.276 | 71.276 | 71.276 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10569 | 0.10569 | 0.10569 | 0.0 | 0.15 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 0.38 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310664.0 ave 310664 max 310664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310664 Ave neighs/atom = 77.666000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.616052242789, Press = -10.2834020166023 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13828.7 -13828.7 -13990.859 -13990.859 313.70758 313.70758 48172.077 48172.077 -28.352219 -28.352219 16000 -13835.207 -13835.207 -13997.769 -13997.769 314.48636 314.48636 48118.391 48118.391 824.46009 824.46009 Loop time of 68.6313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.064 hours/ns, 14.571 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.346 | 68.346 | 68.346 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037808 | 0.037808 | 0.037808 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.18934 | 0.18934 | 0.18934 | 0.0 | 0.28 Other | | 0.05796 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310522.0 ave 310522 max 310522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310522 Ave neighs/atom = 77.630500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.662555492536, Press = 0.432221166769605 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13835.207 -13835.207 -13997.769 -13997.769 314.48636 314.48636 48118.391 48118.391 824.46009 824.46009 17000 -13829.995 -13829.995 -13991.837 -13991.837 313.09544 313.09544 48211.385 48211.385 -1181.3355 -1181.3355 Loop time of 72.6558 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.182 hours/ns, 13.764 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.259 | 72.259 | 72.259 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057936 | 0.057936 | 0.057936 | 0.0 | 0.08 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.32077 | 0.32077 | 0.32077 | 0.0 | 0.44 Other | | 0.01816 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310688.0 ave 310688 max 310688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310688 Ave neighs/atom = 77.672000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.79700992826, Press = -3.50664787616745 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13829.995 -13829.995 -13991.837 -13991.837 313.09544 313.09544 48211.385 48211.385 -1181.3355 -1181.3355 18000 -13833.778 -13833.778 -13996.298 -13996.298 314.40557 314.40557 48120.554 48120.554 911.83952 911.83952 Loop time of 72.2863 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.080 hours/ns, 13.834 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.939 | 71.939 | 71.939 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077699 | 0.077699 | 0.077699 | 0.0 | 0.11 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.25145 | 0.25145 | 0.25145 | 0.0 | 0.35 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310388.0 ave 310388 max 310388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310388 Ave neighs/atom = 77.597000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.808654015896, Press = -3.45125216672355 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13833.778 -13833.778 -13996.298 -13996.298 314.40557 314.40557 48120.554 48120.554 911.83952 911.83952 19000 -13837.561 -13837.561 -13995.106 -13995.106 304.78041 304.78041 48167.279 48167.279 -333.75592 -333.75592 Loop time of 70.4813 on 1 procs for 1000 steps with 4000 atoms Performance: 1.226 ns/day, 19.578 hours/ns, 14.188 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.142 | 70.142 | 70.142 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058249 | 0.058249 | 0.058249 | 0.0 | 0.08 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.24217 | 0.24217 | 0.24217 | 0.0 | 0.34 Other | | 0.03843 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310586.0 ave 310586 max 310586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310586 Ave neighs/atom = 77.646500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.7944362767, Press = 1.51702605198018 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13837.561 -13837.561 -13995.106 -13995.106 304.78041 304.78041 48167.279 48167.279 -333.75592 -333.75592 20000 -13836.692 -13836.692 -13996.394 -13996.394 308.95561 308.95561 48163.26 48163.26 -309.9801 -309.9801 Loop time of 67.5733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.770 hours/ns, 14.799 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.243 | 67.243 | 67.243 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049856 | 0.049856 | 0.049856 | 0.0 | 0.07 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.24245 | 0.24245 | 0.24245 | 0.0 | 0.36 Other | | 0.03823 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310706.0 ave 310706 max 310706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310706 Ave neighs/atom = 77.676500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.713011146153, Press = -5.98129011553955 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13836.692 -13836.692 -13996.394 -13996.394 308.95561 308.95561 48163.26 48163.26 -309.9801 -309.9801 21000 -13835.633 -13835.633 -13997.51 -13997.51 313.1606 313.1606 48123.008 48123.008 715.41122 715.41122 Loop time of 68.3292 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.980 hours/ns, 14.635 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.975 | 67.975 | 67.975 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076092 | 0.076092 | 0.076092 | 0.0 | 0.11 Output | 5.45e-05 | 5.45e-05 | 5.45e-05 | 0.0 | 0.00 Modify | 0.26037 | 0.26037 | 0.26037 | 0.0 | 0.38 Other | | 0.01794 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 77.667500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.570425490222, Press = -0.809632529129414 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13835.633 -13835.633 -13997.51 -13997.51 313.1606 313.1606 48123.008 48123.008 715.41122 715.41122 22000 -13836.855 -13836.855 -13997.544 -13997.544 310.86311 310.86311 48173.915 48173.915 -659.36385 -659.36385 Loop time of 75.1491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.875 hours/ns, 13.307 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.714 | 74.714 | 74.714 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058 | 0.058 | 0.058 | 0.0 | 0.08 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.35812 | 0.35812 | 0.35812 | 0.0 | 0.48 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310730.0 ave 310730 max 310730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310730 Ave neighs/atom = 77.682500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.556560329441, Press = -1.3539942745151 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.855 -13836.855 -13997.544 -13997.544 310.86311 310.86311 48173.915 48173.915 -659.36385 -659.36385 23000 -13833.48 -13833.48 -13996.169 -13996.169 314.73301 314.73301 48150.185 48150.185 159.14291 159.14291 Loop time of 71.9405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.983 hours/ns, 13.900 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.613 | 71.613 | 71.613 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037784 | 0.037784 | 0.037784 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.23099 | 0.23099 | 0.23099 | 0.0 | 0.32 Other | | 0.05817 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310730.0 ave 310730 max 310730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310730 Ave neighs/atom = 77.682500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474787532155, Press = -2.67097292768606 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13833.48 -13833.48 -13996.169 -13996.169 314.73301 314.73301 48150.185 48150.185 159.14291 159.14291 24000 -13831.418 -13831.418 -13995.185 -13995.185 316.81765 316.81765 48148.329 48148.329 347.01055 347.01055 Loop time of 69.1411 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.206 hours/ns, 14.463 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.863 | 68.863 | 68.863 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037677 | 0.037677 | 0.037677 | 0.0 | 0.05 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.22231 | 0.22231 | 0.22231 | 0.0 | 0.32 Other | | 0.01815 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310704.0 ave 310704 max 310704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310704 Ave neighs/atom = 77.676000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.365178236668, Press = 1.07533625290228 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13831.418 -13831.418 -13995.185 -13995.185 316.81765 316.81765 48148.329 48148.329 347.01055 347.01055 25000 -13835.551 -13835.551 -13997.162 -13997.162 312.64626 312.64626 48231.23 48231.23 -2397.6783 -2397.6783 Loop time of 67.5966 on 1 procs for 1000 steps with 4000 atoms Performance: 1.278 ns/day, 18.777 hours/ns, 14.794 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.243 | 67.243 | 67.243 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.06 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.29653 | 0.29653 | 0.29653 | 0.0 | 0.44 Other | | 0.01803 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310694.0 ave 310694 max 310694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310694 Ave neighs/atom = 77.673500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392512908078, Press = -3.76779977660821 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13835.551 -13835.551 -13997.162 -13997.162 312.64626 312.64626 48231.23 48231.23 -2397.6783 -2397.6783 26000 -13832.013 -13832.013 -13996.882 -13996.882 318.95016 318.95016 48094.034 48094.034 1653.8296 1653.8296 Loop time of 64.8116 on 1 procs for 1000 steps with 4000 atoms Performance: 1.333 ns/day, 18.003 hours/ns, 15.429 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.575 | 64.575 | 64.575 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03788 | 0.03788 | 0.03788 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16027 | 0.16027 | 0.16027 | 0.0 | 0.25 Other | | 0.03826 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310656.0 ave 310656 max 310656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310656 Ave neighs/atom = 77.664000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.479454730361, Press = -1.26018662972587 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13832.013 -13832.013 -13996.882 -13996.882 318.95016 318.95016 48094.034 48094.034 1653.8296 1653.8296 27000 -13838.84 -13838.84 -13996.931 -13996.931 305.83789 305.83789 48152.331 48152.331 -190.48887 -190.48887 Loop time of 66.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.297 ns/day, 18.499 hours/ns, 15.016 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.269 | 66.269 | 66.269 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07789 | 0.07789 | 0.07789 | 0.0 | 0.12 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2114 | 0.2114 | 0.2114 | 0.0 | 0.32 Other | | 0.03815 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310722.0 ave 310722 max 310722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310722 Ave neighs/atom = 77.680500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.464487976697, Press = -0.265167396917894 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13838.84 -13838.84 -13996.931 -13996.931 305.83789 305.83789 48152.331 48152.331 -190.48887 -190.48887 28000 -13832.977 -13832.977 -13994.049 -13994.049 311.60488 311.60488 48166.915 48166.915 -249.34397 -249.34397 Loop time of 68.0749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.690 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.763 | 67.763 | 67.763 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068083 | 0.068083 | 0.068083 | 0.0 | 0.10 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.22546 | 0.22546 | 0.22546 | 0.0 | 0.33 Other | | 0.0182 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310524.0 ave 310524 max 310524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310524 Ave neighs/atom = 77.631000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425995926451, Press = -2.0254376205069 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13832.977 -13832.977 -13994.049 -13994.049 311.60488 311.60488 48166.915 48166.915 -249.34397 -249.34397 29000 -13838.344 -13838.344 -14000.274 -14000.274 313.26495 313.26495 48091.179 48091.179 1422.8717 1422.8717 Loop time of 67.0691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.288 ns/day, 18.630 hours/ns, 14.910 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.751 | 66.751 | 66.751 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059944 | 0.059944 | 0.059944 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24017 | 0.24017 | 0.24017 | 0.0 | 0.36 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310626.0 ave 310626 max 310626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310626 Ave neighs/atom = 77.656500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.389360746317, Press = -1.03036940215641 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13838.344 -13838.344 -14000.274 -14000.274 313.26495 313.26495 48091.179 48091.179 1422.8717 1422.8717 30000 -13831.687 -13831.687 -13991.669 -13991.669 309.49656 309.49656 48225.655 48225.655 -1697.7348 -1697.7348 Loop time of 69.3404 on 1 procs for 1000 steps with 4000 atoms Performance: 1.246 ns/day, 19.261 hours/ns, 14.422 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.985 | 68.985 | 68.985 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057929 | 0.057929 | 0.057929 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.27948 | 0.27948 | 0.27948 | 0.0 | 0.40 Other | | 0.0182 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310894.0 ave 310894 max 310894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310894 Ave neighs/atom = 77.723500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372741755316, Press = 1.12884063395405 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13831.687 -13831.687 -13991.669 -13991.669 309.49656 309.49656 48225.655 48225.655 -1697.7348 -1697.7348 31000 -13833.542 -13833.542 -13994.769 -13994.769 311.90612 311.90612 48161.562 48161.562 -71.530237 -71.530237 Loop time of 63.001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.371 ns/day, 17.500 hours/ns, 15.873 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.646 | 62.646 | 62.646 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057772 | 0.057772 | 0.057772 | 0.0 | 0.09 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.23942 | 0.23942 | 0.23942 | 0.0 | 0.38 Other | | 0.05813 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310534.0 ave 310534 max 310534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310534 Ave neighs/atom = 77.633500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412031755398, Press = -3.14383710783884 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13833.542 -13833.542 -13994.769 -13994.769 311.90612 311.90612 48161.562 48161.562 -71.530237 -71.530237 32000 -13831.546 -13831.546 -13996.118 -13996.118 318.37619 318.37619 48139.397 48139.397 452.68096 452.68096 Loop time of 65.6401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.233 hours/ns, 15.235 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.305 | 65.305 | 65.305 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098006 | 0.098006 | 0.098006 | 0.0 | 0.15 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.17909 | 0.17909 | 0.17909 | 0.0 | 0.27 Other | | 0.05795 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310624.0 ave 310624 max 310624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310624 Ave neighs/atom = 77.656000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396244114699, Press = -0.262073092533607 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13831.546 -13831.546 -13996.118 -13996.118 318.37619 318.37619 48139.397 48139.397 452.68096 452.68096 33000 -13836.352 -13836.352 -13998.332 -13998.332 313.36046 313.36046 48181.255 48181.255 -1038.1725 -1038.1725 Loop time of 66.8281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.293 ns/day, 18.563 hours/ns, 14.964 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.592 | 66.592 | 66.592 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038005 | 0.038005 | 0.038005 | 0.0 | 0.06 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17947 | 0.17947 | 0.17947 | 0.0 | 0.27 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310644.0 ave 310644 max 310644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310644 Ave neighs/atom = 77.661000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.335719910664, Press = -0.904168327719832 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13836.352 -13836.352 -13998.332 -13998.332 313.36046 313.36046 48181.255 48181.255 -1038.1725 -1038.1725 34000 -13839.427 -13839.427 -13999.395 -13999.395 309.46942 309.46942 48109.127 48109.127 975.21456 975.21456 Loop time of 65.2458 on 1 procs for 1000 steps with 4000 atoms Performance: 1.324 ns/day, 18.124 hours/ns, 15.327 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.909 | 64.909 | 64.909 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057891 | 0.057891 | 0.057891 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.26069 | 0.26069 | 0.26069 | 0.0 | 0.40 Other | | 0.01823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310708.0 ave 310708 max 310708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310708 Ave neighs/atom = 77.677000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.340392925165, Press = -1.65720894489465 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13839.427 -13839.427 -13999.395 -13999.395 309.46942 309.46942 48109.127 48109.127 975.21456 975.21456 35000 -13833.121 -13833.121 -13996.117 -13996.117 315.3262 315.3262 48168.002 48168.002 -487.73419 -487.73419 Loop time of 64.3855 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.885 hours/ns, 15.531 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.058 | 64.058 | 64.058 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 0.06 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.27098 | 0.27098 | 0.27098 | 0.0 | 0.42 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310954.0 ave 310954 max 310954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310954 Ave neighs/atom = 77.738500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.288448944344, Press = 2.88878381597669 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13833.121 -13833.121 -13996.117 -13996.117 315.3262 315.3262 48168.002 48168.002 -487.73419 -487.73419 36000 -13843.385 -13843.385 -13996.551 -13996.551 296.30946 296.30946 48182.999 48182.999 -1023.0935 -1023.0935 Loop time of 67.2192 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.672 hours/ns, 14.877 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.893 | 66.893 | 66.893 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0574 | 0.0574 | 0.0574 | 0.0 | 0.09 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 0.33 Other | | 0.04568 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310670.0 ave 310670 max 310670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310670 Ave neighs/atom = 77.667500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240586847359, Press = -2.72811717318519 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13843.385 -13843.385 -13996.551 -13996.551 296.30946 296.30946 48182.999 48182.999 -1023.0935 -1023.0935 37000 -13831.145 -13831.145 -13995.674 -13995.674 318.29292 318.29292 48120.611 48120.611 1055.874 1055.874 Loop time of 61.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.400 ns/day, 17.141 hours/ns, 16.205 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.391 | 61.391 | 61.391 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038196 | 0.038196 | 0.038196 | 0.0 | 0.06 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.26135 | 0.26135 | 0.26135 | 0.0 | 0.42 Other | | 0.01821 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310696.0 ave 310696 max 310696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310696 Ave neighs/atom = 77.674000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19208140245, Press = -0.741847508706979 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13831.145 -13831.145 -13995.674 -13995.674 318.29292 318.29292 48120.611 48120.611 1055.874 1055.874 38000 -13835.455 -13835.455 -13998.302 -13998.302 315.03832 315.03832 48173.067 48173.067 -775.59811 -775.59811 Loop time of 66.919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.291 ns/day, 18.589 hours/ns, 14.943 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.574 | 66.574 | 66.574 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0377 | 0.0377 | 0.0377 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28945 | 0.28945 | 0.28945 | 0.0 | 0.43 Other | | 0.01802 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310716.0 ave 310716 max 310716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310716 Ave neighs/atom = 77.679000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.169125811695, Press = -0.478154384481925 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13835.455 -13835.455 -13998.302 -13998.302 315.03832 315.03832 48173.067 48173.067 -775.59811 -775.59811 39000 -13838.16 -13838.16 -13997.709 -13997.709 308.65966 308.65966 48129.564 48129.564 566.24928 566.24928 Loop time of 70.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.535 hours/ns, 14.220 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 | 70.008 | 70.008 | 70.008 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038755 | 0.038755 | 0.038755 | 0.0 | 0.06 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.26026 | 0.26026 | 0.26026 | 0.0 | 0.37 Other | | 0.01827 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310668.0 ave 310668 max 310668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310668 Ave neighs/atom = 77.667000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.16159260824, Press = -1.40512567857122 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13838.16 -13838.16 -13997.709 -13997.709 308.65966 308.65966 48129.564 48129.564 566.24928 566.24928 40000 -13834.654 -13834.654 -13999.079 -13999.079 318.09156 318.09156 48126.941 48126.941 476.62521 476.62521 Loop time of 64.7497 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.986 hours/ns, 15.444 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.408 | 64.408 | 64.408 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082192 | 0.082192 | 0.082192 | 0.0 | 0.13 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.24081 | 0.24081 | 0.24081 | 0.0 | 0.37 Other | | 0.01817 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310950.0 ave 310950 max 310950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310950 Ave neighs/atom = 77.737500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.168713498722, Press = 1.32451947733962 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13834.654 -13834.654 -13999.079 -13999.079 318.09156 318.09156 48126.941 48126.941 476.62521 476.62521 41000 -13827.568 -13827.568 -13990.275 -13990.275 314.76838 314.76838 48235.152 48235.152 -1813.534 -1813.534 Loop time of 67.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.660 hours/ns, 14.886 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 | 66.813 | 66.813 | 66.813 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057515 | 0.057515 | 0.057515 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.22892 | 0.22892 | 0.22892 | 0.0 | 0.34 Other | | 0.07823 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310818.0 ave 310818 max 310818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310818 Ave neighs/atom = 77.704500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.187263290027, Press = -1.85966469053144 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13827.568 -13827.568 -13990.275 -13990.275 314.76838 314.76838 48235.152 48235.152 -1813.534 -1813.534 42000 -13836.57 -13836.57 -13997.932 -13997.932 312.16394 312.16394 48110.113 48110.113 1184.0343 1184.0343 Loop time of 68.1894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.267 ns/day, 18.942 hours/ns, 14.665 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 | 67.853 | 67.853 | 67.853 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08052 | 0.08052 | 0.08052 | 0.0 | 0.12 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.23775 | 0.23775 | 0.23775 | 0.0 | 0.35 Other | | 0.01805 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310416.0 ave 310416 max 310416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310416 Ave neighs/atom = 77.604000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.240471579862, Press = -0.784796843538432 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13836.57 -13836.57 -13997.932 -13997.932 312.16394 312.16394 48110.113 48110.113 1184.0343 1184.0343 43000 -13833.944 -13833.944 -13998.031 -13998.031 317.43765 317.43765 48174.052 48174.052 -701.17005 -701.17005 Loop time of 64.9853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.051 hours/ns, 15.388 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.679 | 64.679 | 64.679 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057927 | 0.057927 | 0.057927 | 0.0 | 0.09 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.23003 | 0.23003 | 0.23003 | 0.0 | 0.35 Other | | 0.01782 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310774.0 ave 310774 max 310774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310774 Ave neighs/atom = 77.693500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242838930389, Press = -0.2503624796849 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13833.944 -13833.944 -13998.031 -13998.031 317.43765 317.43765 48174.052 48174.052 -701.17005 -701.17005 44000 .383 -13811.383 -13987.174 -13987.174 340.08025 340.08025 48163.802 48163.802 874.60621 874.60621 Loop time of 64.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.906 hours/ns, 15.513 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.066 | 64.066 | 64.066 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037811 | 0.037811 | 0.037811 | 0.0 | 0.06 Output | 6.06e-05 | 6.06e-05 | 6.06e-05 | 0.0 | 0.00 Modify | 0.32025 | 0.32025 | 0.32025 | 0.0 | 0.50 Other | | 0.03819 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310488.0 ave 310488 max 310488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310488 Ave neighs/atom = 77.622000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.366501155704, Press = 0.351201484451758 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13811.383 -13811.383 -13987.174 -13987.174 340.08025 340.08025 48163.802 48163.802 874.60621 874.60621 45000 -13813.747 -13813.747 -13984.553 -13984.553 330.43683 330.43683 48167.992 48167.992 844.01205 844.01205 Loop time of 69.002 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.167 hours/ns, 14.492 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.656 | 68.656 | 68.656 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058658 | 0.058658 | 0.058658 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.26828 | 0.26828 | 0.26828 | 0.0 | 0.39 Other | | 0.0187 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310466.0 ave 310466 max 310466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310466 Ave neighs/atom = 77.616500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.382345218082, Press = 2.47426921130265 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13813.747 -13813.747 -13984.553 -13984.553 330.43683 330.43683 48167.992 48167.992 844.01205 844.01205 46000 -13806.564 -13806.564 -13983.068 -13983.068 341.45835 341.45835 48298.126 48298.126 -2485.4518 -2485.4518 Loop time of 56.856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.793 hours/ns, 17.588 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 | 56.462 | 56.462 | 56.462 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037527 | 0.037527 | 0.037527 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.31857 | 0.31857 | 0.31857 | 0.0 | 0.56 Other | | 0.03788 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310322.0 ave 310322 max 310322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310322 Ave neighs/atom = 77.580500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.408084210591, Press = 1.21117871792038 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13806.564 -13806.564 -13983.068 -13983.068 341.45835 341.45835 48298.126 48298.126 -2485.4518 -2485.4518 47000 -13814.913 -13814.913 -13985.477 -13985.477 329.96778 329.96778 48215.637 48215.637 -679.98265 -679.98265 Loop time of 57.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.920 hours/ns, 17.448 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.028 | 57.028 | 57.028 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037597 | 0.037597 | 0.037597 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.20977 | 0.20977 | 0.20977 | 0.0 | 0.37 Other | | 0.03814 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310128.0 ave 310128 max 310128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310128 Ave neighs/atom = 77.532000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.430543579586, Press = -0.607386250608225 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13814.913 -13814.913 -13985.477 -13985.477 329.96778 329.96778 48215.637 48215.637 -679.98265 -679.98265 48000 -13813.367 -13813.367 -13985.303 -13985.303 332.62226 332.62226 48149.985 48149.985 1463.4662 1463.4662 Loop time of 56.3107 on 1 procs for 1000 steps with 4000 atoms Performance: 1.534 ns/day, 15.642 hours/ns, 17.759 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.073 | 56.073 | 56.073 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044462 | 0.044462 | 0.044462 | 0.0 | 0.08 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.31 Other | | 0.01828 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310298.0 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 77.574500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434744363753, Press = -0.119891276103535 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13813.367 -13813.367 -13985.303 -13985.303 332.62226 332.62226 48149.985 48149.985 1463.4662 1463.4662 49000 -13806.156 -13806.156 -13981.924 -13981.924 340.03525 340.03525 48183.076 48183.076 851.50961 851.50961 Loop time of 58.635 on 1 procs for 1000 steps with 4000 atoms Performance: 1.474 ns/day, 16.288 hours/ns, 17.055 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.357 | 58.357 | 58.357 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057895 | 0.057895 | 0.057895 | 0.0 | 0.10 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1816 | 0.1816 | 0.1816 | 0.0 | 0.31 Other | | 0.03811 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310552.0 ave 310552 max 310552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310552 Ave neighs/atom = 77.638000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.452322642151, Press = 1.05810611372026 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13806.156 -13806.156 -13981.924 -13981.924 340.03525 340.03525 48183.076 48183.076 851.50961 851.50961 50000 -13814.167 -13814.167 -13985.167 -13985.167 330.81071 330.81071 48224.368 48224.368 -895.23771 -895.23771 Loop time of 55.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.545 ns/day, 15.534 hours/ns, 17.882 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.628 | 55.628 | 55.628 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05769 | 0.05769 | 0.05769 | 0.0 | 0.10 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.21845 | 0.21845 | 0.21845 | 0.0 | 0.39 Other | | 0.01792 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310256.0 ave 310256 max 310256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310256 Ave neighs/atom = 77.564000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481170854227, Press = 0.950119389069208 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13814.167 -13814.167 -13985.167 -13985.167 330.81071 330.81071 48224.368 48224.368 -895.23771 -895.23771 51000 -13806.984 -13806.984 -13981.964 -13981.964 338.51055 338.51055 48286.665 48286.665 -2076.7782 -2076.7782 Loop time of 54.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.334 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.262 | 54.262 | 54.262 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037826 | 0.037826 | 0.037826 | 0.0 | 0.07 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.2204 | 0.2204 | 0.2204 | 0.0 | 0.40 Other | | 0.02226 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310326.0 ave 310326 max 310326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310326 Ave neighs/atom = 77.581500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.488863981653, Press = -0.487257154309692 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13806.984 -13806.984 -13981.964 -13981.964 338.51055 338.51055 48286.665 48286.665 -2076.7782 -2076.7782 52000 -13813.374 -13813.374 -13987.764 -13987.764 337.36937 337.36937 48163.841 48163.841 875.94496 875.94496 Loop time of 50.7922 on 1 procs for 1000 steps with 4000 atoms Performance: 1.701 ns/day, 14.109 hours/ns, 19.688 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.577 | 50.577 | 50.577 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03755 | 0.03755 | 0.03755 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.15946 | 0.15946 | 0.15946 | 0.0 | 0.31 Other | | 0.01791 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310188.0 ave 310188 max 310188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310188 Ave neighs/atom = 77.547000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.52914600291, Press = -1.48324165213978 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13813.374 -13813.374 -13987.764 -13987.764 337.36937 337.36937 48163.841 48163.841 875.94496 875.94496 53000 -13804.852 -13804.852 -13982.521 -13982.521 343.71178 343.71178 48167.395 48167.395 1407.7163 1407.7163 Loop time of 53.928 on 1 procs for 1000 steps with 4000 atoms Performance: 1.602 ns/day, 14.980 hours/ns, 18.543 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.651 | 53.651 | 53.651 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057789 | 0.057789 | 0.057789 | 0.0 | 0.11 Output | 6.66e-05 | 6.66e-05 | 6.66e-05 | 0.0 | 0.00 Modify | 0.20069 | 0.20069 | 0.20069 | 0.0 | 0.37 Other | | 0.01823 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310500.0 ave 310500 max 310500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310500 Ave neighs/atom = 77.625000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.545954718276, Press = 0.849399408123219 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13804.852 -13804.852 -13982.521 -13982.521 343.71178 343.71178 48167.395 48167.395 1407.7163 1407.7163 54000 -13816.028 -13816.028 -13985.244 -13985.244 327.36044 327.36044 48199.352 48199.352 -32.589481 -32.589481 Loop time of 52.8849 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.615 | 52.615 | 52.615 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037928 | 0.037928 | 0.037928 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.21407 | 0.21407 | 0.21407 | 0.0 | 0.40 Other | | 0.01797 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310474.0 ave 310474 max 310474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310474 Ave neighs/atom = 77.618500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.562685214524, Press = 1.20332047982333 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13816.028 -13816.028 -13985.244 -13985.244 327.36044 327.36044 48199.352 48199.352 -32.589481 -32.589481 55000 -13813.222 -13813.222 -13987.903 -13987.903 337.93259 337.93259 48242.184 48242.184 -1393.3303 -1393.3303 Loop time of 55.0897 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.303 hours/ns, 18.152 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.853 | 54.853 | 54.853 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037739 | 0.037739 | 0.037739 | 0.0 | 0.07 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.18057 | 0.18057 | 0.18057 | 0.0 | 0.33 Other | | 0.01825 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310452.0 ave 310452 max 310452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310452 Ave neighs/atom = 77.613000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.549562909691, Press = 0.285797531885598 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13813.222 -13813.222 -13987.903 -13987.903 337.93259 337.93259 48242.184 48242.184 -1393.3303 -1393.3303 56000 -13820.647 -13820.647 -13990.939 -13990.939 329.44131 329.44131 48196.294 48196.294 -446.16926 -446.16926 Loop time of 53.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.614 ns/day, 14.868 hours/ns, 18.683 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.266 | 53.266 | 53.266 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037581 | 0.037581 | 0.037581 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20235 | 0.20235 | 0.20235 | 0.0 | 0.38 Other | | 0.01796 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310400.0 ave 310400 max 310400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310400 Ave neighs/atom = 77.600000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.481556714444, Press = -0.296774522894884 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13820.647 -13820.647 -13990.939 -13990.939 329.44131 329.44131 48196.294 48196.294 -446.16926 -446.16926 57000 -13813.372 -13813.372 -13989.056 -13989.056 339.87182 339.87182 48108.476 48108.476 2320.6534 2320.6534 Loop time of 50.6654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.705 ns/day, 14.074 hours/ns, 19.737 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.429 | 50.429 | 50.429 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037703 | 0.037703 | 0.037703 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18009 | 0.18009 | 0.18009 | 0.0 | 0.36 Other | | 0.01815 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310518.0 ave 310518 max 310518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310518 Ave neighs/atom = 77.629500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.476120823851, Press = -0.208298932965052 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13813.372 -13813.372 -13989.056 -13989.056 339.87182 339.87182 48108.476 48108.476 2320.6534 2320.6534 58000 -13810.368 -13810.368 -13984.576 -13984.576 337.01719 337.01719 48137.018 48137.018 1929.1739 1929.1739 Loop time of 51.2812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.685 ns/day, 14.245 hours/ns, 19.500 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.031 | 51.031 | 51.031 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057432 | 0.057432 | 0.057432 | 0.0 | 0.11 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.17452 | 0.17452 | 0.17452 | 0.0 | 0.34 Other | | 0.01839 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310754.0 ave 310754 max 310754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310754 Ave neighs/atom = 77.688500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.464850105524, Press = 1.67593426520729 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13810.368 -13810.368 -13984.576 -13984.576 337.01719 337.01719 48137.018 48137.018 1929.1739 1929.1739 59000 -13813.155 -13813.155 -13983.577 -13983.577 329.69178 329.69178 48228.597 48228.597 -704.30057 -704.30057 Loop time of 54.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.066 hours/ns, 18.438 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.981 | 53.981 | 53.981 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03775 | 0.03775 | 0.03775 | 0.0 | 0.07 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.37 Other | | 0.01826 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310364.0 ave 310364 max 310364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310364 Ave neighs/atom = 77.591000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.43010605979, Press = 1.17997440656797 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13813.155 -13813.155 -13983.577 -13983.577 329.69178 329.69178 48228.597 48228.597 -704.30057 -704.30057 60000 -13816.272 -13816.272 -13987.418 -13987.418 331.09242 331.09242 48232.487 48232.487 -1183.1579 -1183.1579 Loop time of 48.6101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.503 hours/ns, 20.572 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 | 48.391 | 48.391 | 48.391 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038048 | 0.038048 | 0.038048 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.16243 | 0.16243 | 0.16243 | 0.0 | 0.33 Other | | 0.01814 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310222.0 ave 310222 max 310222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310222 Ave neighs/atom = 77.555500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.434911503917, Press = 0.132106063653964 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13816.272 -13816.272 -13987.418 -13987.418 331.09242 331.09242 48232.487 48232.487 -1183.1579 -1183.1579 61000 -13809.157 -13809.157 -13985.132 -13985.132 340.4351 340.4351 48211.918 48211.918 -302.51925 -302.51925 Loop time of 53.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.726 hours/ns, 18.863 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.779 | 52.779 | 52.779 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037536 | 0.037536 | 0.037536 | 0.0 | 0.07 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1796 | 0.1796 | 0.1796 | 0.0 | 0.34 Other | | 0.01808 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310356.0 ave 310356 max 310356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310356 Ave neighs/atom = 77.589000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.443011219228, Press = -0.238553831850577 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13809.157 -13809.157 -13985.132 -13985.132 340.4351 340.4351 48211.918 48211.918 -302.51925 -302.51925 62000 -13816.981 -13816.981 -13988.416 -13988.416 331.65291 331.65291 48157.575 48157.575 885.98446 885.98446 Loop time of 53.7355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.927 hours/ns, 18.610 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.487 | 53.487 | 53.487 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067644 | 0.067644 | 0.067644 | 0.0 | 0.13 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.1631 | 0.1631 | 0.1631 | 0.0 | 0.30 Other | | 0.01804 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310212.0 ave 310212 max 310212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310212 Ave neighs/atom = 77.553000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.42928379792, Press = 0.153686797646132 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13816.981 -13816.981 -13988.416 -13988.416 331.65291 331.65291 48157.575 48157.575 885.98446 885.98446 63000 -13810.659 -13810.659 -13986.682 -13986.682 340.52909 340.52909 48157.736 48157.736 1105.952 1105.952 Loop time of 51.4733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.679 ns/day, 14.298 hours/ns, 19.428 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.218 | 51.218 | 51.218 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037464 | 0.037464 | 0.037464 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.19989 | 0.19989 | 0.19989 | 0.0 | 0.39 Other | | 0.01821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310492.0 ave 310492 max 310492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310492 Ave neighs/atom = 77.623000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.391541331947, Press = 1.33713769213083 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13810.659 -13810.659 -13986.682 -13986.682 340.52909 340.52909 48157.736 48157.736 1105.952 1105.952 64000 -13815.687 -13815.687 -13987.545 -13987.545 332.47157 332.47157 48258.326 48258.326 -2001.3855 -2001.3855 Loop time of 52.3824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.551 hours/ns, 19.090 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.122 | 52.122 | 52.122 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037372 | 0.037372 | 0.037372 | 0.0 | 0.07 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.20552 | 0.20552 | 0.20552 | 0.0 | 0.39 Other | | 0.01788 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310316.0 ave 310316 max 310316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310316 Ave neighs/atom = 77.579000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.365171212, Press = 1.18126887627787 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13815.687 -13815.687 -13987.545 -13987.545 332.47157 332.47157 48258.326 48258.326 -2001.3855 -2001.3855 65000 -13815.576 -13815.576 -13984.338 -13984.338 326.48082 326.48082 48226.835 48226.835 -788.11301 -788.11301 Loop time of 54.6399 on 1 procs for 1000 steps with 4000 atoms Performance: 1.581 ns/day, 15.178 hours/ns, 18.302 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.399 | 54.399 | 54.399 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060548 | 0.060548 | 0.060548 | 0.0 | 0.11 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16212 | 0.16212 | 0.16212 | 0.0 | 0.30 Other | | 0.01799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310296.0 ave 310296 max 310296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310296 Ave neighs/atom = 77.574000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.354256541629, Press = -0.104633782064473 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13815.576 -13815.576 -13984.338 -13984.338 326.48082 326.48082 48226.835 48226.835 -788.11301 -788.11301 66000 -13812.601 -13812.601 -13987.155 -13987.155 337.6858 337.6858 48192.776 48192.776 95.266644 95.266644 Loop time of 54.786 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.218 hours/ns, 18.253 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.546 | 54.546 | 54.546 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038172 | 0.038172 | 0.038172 | 0.0 | 0.07 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 0.34 Other | | 0.0186 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310298.0 ave 310298 max 310298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310298 Ave neighs/atom = 77.574500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.355446233514, Press = 0.0213490988926286 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13812.601 -13812.601 -13987.155 -13987.155 337.6858 337.6858 48192.776 48192.776 95.266644 95.266644 67000 -13816.14 -13816.14 -13988.416 -13988.416 333.28038 333.28038 48180.629 48180.629 164.42002 164.42002 Loop time of 52.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.579 hours/ns, 19.054 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.249 | 52.249 | 52.249 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037773 | 0.037773 | 0.037773 | 0.0 | 0.07 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.30 Other | | 0.03798 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310506.0 ave 310506 max 310506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310506 Ave neighs/atom = 77.626500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.347867935423, Press = 0.424795108865649 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13816.14 -13816.14 -13988.416 -13988.416 333.28038 333.28038 48180.629 48180.629 164.42002 164.42002 68000 -13809.421 -13809.421 -13982.822 -13982.822 335.45645 335.45645 48213.127 48213.127 -109.0766 -109.0766 Loop time of 50.0433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.901 hours/ns, 19.983 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.83 | 49.83 | 49.83 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03713 | 0.03713 | 0.03713 | 0.0 | 0.07 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.32 Other | | 0.01779 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310550.0 ave 310550 max 310550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310550 Ave neighs/atom = 77.637500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35464791714, Press = 0.44267344789809 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13809.421 -13809.421 -13982.822 -13982.822 335.45645 335.45645 48213.127 48213.127 -109.0766 -109.0766 69000 -13816.632 -13816.632 -13989.651 -13989.651 334.71616 334.71616 48220.763 48220.763 -1068.838 -1068.838 Loop time of 52.809 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.669 hours/ns, 18.936 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.51 | 52.51 | 52.51 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038021 | 0.038021 | 0.038021 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.42 Other | | 0.03792 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35049212518, Press = 0.119013670994878 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13816.632 -13816.632 -13989.651 -13989.651 334.71616 334.71616 48220.763 48220.763 -1068.838 -1068.838 70000 -13811.428 -13811.428 -13985.069 -13985.069 335.91999 335.91999 48171.344 48171.344 833.47995 833.47995 Loop time of 53.7743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.607 ns/day, 14.937 hours/ns, 18.596 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.516 | 53.516 | 53.516 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037974 | 0.037974 | 0.037974 | 0.0 | 0.07 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.2021 | 0.2021 | 0.2021 | 0.0 | 0.38 Other | | 0.01822 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310300.0 ave 310300 max 310300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310300 Ave neighs/atom = 77.575000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.328400077817, Press = -0.260011190505924 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13811.428 -13811.428 -13985.069 -13985.069 335.91999 335.91999 48171.344 48171.344 833.47995 833.47995 71000 -13817.669 -13817.669 -13990.985 -13990.985 335.29261 335.29261 48126.37 48126.37 1535.9321 1535.9321 Loop time of 52.4272 on 1 procs for 1000 steps with 4000 atoms Performance: 1.648 ns/day, 14.563 hours/ns, 19.074 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.117 | 52.117 | 52.117 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088015 | 0.088015 | 0.088015 | 0.0 | 0.17 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.20346 | 0.20346 | 0.20346 | 0.0 | 0.39 Other | | 0.01828 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310478.0 ave 310478 max 310478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310478 Ave neighs/atom = 77.619500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.293778419857, Press = 0.768614566351706 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13817.669 -13817.669 -13990.985 -13990.985 335.29261 335.29261 48126.37 48126.37 1535.9321 1535.9321 72000 -13811.047 -13811.047 -13984.145 -13984.145 334.86933 334.86933 48230.726 48230.726 -800.57868 -800.57868 Loop time of 53.6077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.283 | 53.283 | 53.283 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057978 | 0.057978 | 0.057978 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.24853 | 0.24853 | 0.24853 | 0.0 | 0.46 Other | | 0.01854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310562.0 ave 310562 max 310562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310562 Ave neighs/atom = 77.640500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.271547390107, Press = 1.1961974920701 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13811.047 -13811.047 -13984.145 -13984.145 334.86933 334.86933 48230.726 48230.726 -800.57868 -800.57868 73000 -13818.466 -13818.466 -13987.011 -13987.011 326.06082 326.06082 48238.402 48238.402 -1385.2542 -1385.2542 Loop time of 50.3832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.715 ns/day, 13.995 hours/ns, 19.848 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.145 | 50.145 | 50.145 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037925 | 0.037925 | 0.037925 | 0.0 | 0.08 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.18178 | 0.18178 | 0.18178 | 0.0 | 0.36 Other | | 0.01821 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 310344.0 ave 310344 max 310344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 310344 Ave neighs/atom = 77.586000 Neighbor list builds = 0 Dangerous builds = 0 48199.027346512 LAMMPS calculation completed 637035856 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13875.043 -13875.043 -14016.649 -14016.649 273.9462 273.9462 48087.047 48087.047 -517.51893 -517.51893 74000 -13875.709 -13875.709 -14019.141 -14019.141 277.47812 277.47812 48043.308 48043.308 503.90219 503.90219 Loop time of 48.5069 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.272 | 48.272 | 48.272 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037178 | 0.037178 | 0.037178 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18004 | 0.18004 | 0.18004 | 0.0 | 0.37 Other | | 0.01777 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311120.0 ave 311120 max 311120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311120 Ave neighs/atom = 77.780000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.330354672025, Press = 0.393239920713233 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13875.709 -13875.709 -14019.141 -14019.141 277.47812 277.47812 48043.308 48043.308 503.90219 503.90219 75000 -13873.13 -13873.13 -14016.012 -14016.012 276.41529 276.41529 48043.463 48043.463 870.21241 870.21241 Loop time of 47.4921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.819 ns/day, 13.192 hours/ns, 21.056 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.227 | 47.227 | 47.227 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057269 | 0.057269 | 0.057269 | 0.0 | 0.12 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.18974 | 0.18974 | 0.18974 | 0.0 | 0.40 Other | | 0.0178 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311220.0 ave 311220 max 311220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311220 Ave neighs/atom = 77.805000 Neighbor list builds = 0 Dangerous builds = 0 48068.4294589353 LAMMPS calculation completed