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 = 4.0446508 4.0446508 4.0446508 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 66167.2499448559 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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 -13309.144 -13309.144 -13440 -13440 253.15 253.15 66167.25 66167.25 2112.3779 2112.3779 1000 -13164.997 -13164.997 -13304.857 -13304.857 270.56911 270.56911 67229.514 67229.514 -248.91814 -248.91814 Loop time of 73.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.176 ns/day, 20.402 hours/ns, 13.615 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.23 | 73.23 | 73.23 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038745 | 0.038745 | 0.038745 | 0.0 | 0.05 Output | 5.23e-05 | 5.23e-05 | 5.23e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.22 Other | | 0.01892 | | | 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: 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 -13164.997 -13164.997 -13304.857 -13304.857 270.56911 270.56911 67229.514 67229.514 -248.91814 -248.91814 2000 -13178.939 -13178.939 -13304.547 -13304.547 242.99681 242.99681 67203.068 67203.068 -179.80605 -179.80605 Loop time of 71.5993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.889 hours/ns, 13.967 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.342 | 71.342 | 71.342 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 0.05 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.19896 | 0.19896 | 0.19896 | 0.0 | 0.28 Other | | 0.01922 | | | 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: 285144.0 ave 285144 max 285144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285144 Ave neighs/atom = 71.286000 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 -13178.939 -13178.939 -13304.547 -13304.547 242.99681 242.99681 67203.068 67203.068 -179.80605 -179.80605 3000 -13170.641 -13170.641 -13301.161 -13301.161 252.50052 252.50052 67202.924 67202.924 22.307356 22.307356 Loop time of 75.3985 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.944 hours/ns, 13.263 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.16 | 75.16 | 75.16 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0396 | 0.0396 | 0.0396 | 0.0 | 0.05 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.17959 | 0.17959 | 0.17959 | 0.0 | 0.24 Other | | 0.01914 | | | 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: 285140.0 ave 285140 max 285140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 285140 Ave neighs/atom = 71.285000 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 -13170.641 -13170.641 -13301.161 -13301.161 252.50052 252.50052 67202.924 67202.924 22.307356 22.307356 4000 -13175.942 -13175.942 -13307.203 -13307.203 253.93378 253.93378 67165.91 67165.91 121.7167 121.7167 Loop time of 71.6923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.915 hours/ns, 13.949 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.476 | 71.476 | 71.476 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038812 | 0.038812 | 0.038812 | 0.0 | 0.05 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.15778 | 0.15778 | 0.15778 | 0.0 | 0.22 Other | | 0.01917 | | | 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: 284526.0 ave 284526 max 284526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284526 Ave neighs/atom = 71.131500 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 -13175.942 -13175.942 -13307.203 -13307.203 258.97885 328.97885 67536.983 67536.983 -234.21554 -234.21554 5000 -13085.409 -13085.409 -13259.522 -13259.522 336.83332 336.83332 67526.848 67526.848 43.342808 43.342808 Loop time of 71.3147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.212 ns/day, 19.810 hours/ns, 14.022 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.098 | 71.098 | 71.098 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038308 | 0.038308 | 0.038308 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15929 | 0.15929 | 0.15929 | 0.0 | 0.22 Other | | 0.01872 | | | 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: 279716.0 ave 279716 max 279716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279716 Ave neighs/atom = 69.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 338.076764352999, Press = -155.577778641189 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 -13085.409 -13085.409 -13259.522 -13259.522 336.83332 336.83332 67526.848 67526.848 43.342808 43.342808 6000 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00228 -412.00228 Loop time of 74.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.673 hours/ns, 13.437 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.136 | 74.136 | 74.136 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.22884 | 0.22884 | 0.22884 | 0.0 | 0.31 Other | | 0.01893 | | | 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: 279662.0 ave 279662 max 279662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279662 Ave neighs/atom = 69.915500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.721096282502, Press = 14.8609624882365 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 -13087.077 -13087.077 -13259.932 -13259.932 334.40005 334.40005 67566.148 67566.148 -412.00228 -412.00228 7000 -13088.301 -13088.301 -13260.149 -13260.149 332.4528 332.4528 67451.204 67451.204 832.23765 832.23765 Loop time of 117.942 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.762 hours/ns, 8.479 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.68 | 113.68 | 113.68 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099041 | 0.099041 | 0.099041 | 0.0 | 0.09 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.23357 | 0.23357 | 0.23357 | 0.0 | 0.20 Other | | 0.01872 | | | 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: 281838.0 ave 281838 max 281838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281838 Ave neighs/atom = 70.459500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.165818519337, Press = -4.16237293903968 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 -13132.505 -13132.505 -13284.442 -13284.442 293.93294 293.93294 67483.951 67483.951 -1587.5618 -1587.5618 8000 -13129.222 -13129.222 -13284.649 -13284.649 300.6839 300.6839 67430.538 67430.538 -900.11085 -900.11085 Loop time of 144.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.596 ns/day, 40.260 hours/ns, 6.900 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.43 | 144.43 | 144.43 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038498 | 0.038498 | 0.038498 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.45335 | 0.45335 | 0.45335 | 0.0 | 0.31 Other | | 0.01898 | | | 0.01 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: 281374.0 ave 281374 max 281374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281374 Ave neighs/atom = 70.343500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969967708671, Press = 5.88814660482158 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 -13129.222 -13129.222 -13284.649 -13284.649 300.6839 300.6839 67430.538 67430.538 -900.11085 -900.11085 9000 -13130.205 -13130.205 -13280.096 -13280.096 289.97518 289.97518 67344.611 67344.611 304.62047 304.62047 Loop time of 141.6 on 1 procs for 1000 steps with 4000 atoms Performance: 0.610 ns/day, 39.333 hours/ns, 7.062 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 141.15 | 141.15 | 141.15 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095278 | 0.095278 | 0.095278 | 0.0 | 0.07 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.31705 | 0.31705 | 0.31705 | 0.0 | 0.22 Other | | 0.03417 | | | 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 5 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: 278096.0 ave 278096 max 278096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278096 Ave neighs/atom = 69.524000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.691169895634, Press = -1.64761830871685 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 -13091.531 -13091.531 -13261.173 -13261.173 328.18288 328.18288 67428.825 67428.825 954.72897 954.72897 10000 -13086.737 -13086.737 -13259.465 -13259.465 334.15519 334.15519 67589.821 67589.821 -722.64753 -722.64753 Loop time of 143.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.602 ns/day, 39.843 hours/ns, 6.972 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.99 | 142.99 | 142.99 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099049 | 0.099049 | 0.099049 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.32287 | 0.32287 | 0.32287 | 0.0 | 0.23 Other | | 0.01925 | | | 0.01 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: 280390.0 ave 280390 max 280390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280390 Ave neighs/atom = 70.097500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.429301240155, Press = -1.63277832929999 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 -13086.737 -13086.737 -13259.465 -13259.465 334.15519 334.15519 67589.821 67589.821 -722.64753 -722.64753 11000 -13091.706 -13091.706 -13261.436 -13261.436 328.35509 328.35509 67470.023 67470.023 566.8095 566.8095 Loop time of 140.258 on 1 procs for 1000 steps with 4000 atoms Performance: 0.616 ns/day, 38.961 hours/ns, 7.130 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.79 | 139.79 | 139.79 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099893 | 0.099893 | 0.099893 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.35011 | 0.35011 | 0.35011 | 0.0 | 0.25 Other | | 0.02227 | | | 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: 279172.0 ave 279172 max 279172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279172 Ave neighs/atom = 69.793000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.409156673474, Press = 1.39601674675708 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 -13107.158 -13107.158 -13272.191 -13272.191 319.26694 319.26694 67425.777 67425.777 187.49753 187.49753 12000 -13105.085 -13105.085 -13268.737 -13268.737 316.59708 316.59708 67486.597 67486.597 -274.79003 -274.79003 Loop time of 132.966 on 1 procs for 1000 steps with 4000 atoms Performance: 0.650 ns/day, 36.935 hours/ns, 7.521 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.59 | 132.59 | 132.59 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038512 | 0.038512 | 0.038512 | 0.0 | 0.03 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.29425 | 0.29425 | 0.29425 | 0.0 | 0.22 Other | | 0.03889 | | | 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: 281244.0 ave 281244 max 281244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281244 Ave neighs/atom = 70.311000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.588406886005, Press = -6.05778202634415 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 -13105.085 -13105.085 -13268.737 -13268.737 316.59708 316.59708 67486.597 67486.597 -274.79003 -274.79003 13000 -13113.974 -13113.974 -13273.926 -13273.926 309.43784 309.43784 67538.931 67538.931 -1308.4131 -1308.4131 Loop time of 139.652 on 1 procs for 1000 steps with 4000 atoms Performance: 0.619 ns/day, 38.792 hours/ns, 7.161 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.08 | 139.08 | 139.08 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058736 | 0.058736 | 0.058736 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.46439 | 0.46439 | 0.46439 | 0.0 | 0.33 Other | | 0.04431 | | | 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: 280668.0 ave 280668 max 280668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280668 Ave neighs/atom = 70.167000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.815333576446, Press = 2.48930545677264 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 -13113.974 -13113.974 -13273.926 -13273.926 309.43784 309.43784 67538.931 67538.931 -1308.4131 -1308.4131 14000 -13106.407 -13106.407 -13272.054 -13272.054 320.4569 320.4569 67379.548 67379.548 691.15631 691.15631 Loop time of 137.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.631 ns/day, 38.058 hours/ns, 7.299 timesteps/s 49. use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.13 | 137.13 | 137.13 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059492 | 0.059492 | 0.059492 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.31289 | 0.31289 | 0.31289 | 0.0 | 0.23 Other | | 0.03871 | | | 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: 281380.0 ave 281380 max 281380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281380 Ave neighs/atom = 70.345000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.682331626645, Press = 1.22314447027628 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 -13134.343 -13134.343 -13284.079 -13284.079 289.67329 289.67329 67417.812 67417.812 -826.98569 -826.98569 15000 -13132.151 -13132.151 -13282.727 -13282.727 291.29989 291.29989 67366.284 67366.284 -119.53913 -119.53913 Loop time of 133.147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.649 ns/day, 36.985 hours/ns, 7.510 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.65 | 132.65 | 132.65 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043625 | 0.043625 | 0.043625 | 0.0 | 0.03 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.43875 | 0.43875 | 0.43875 | 0.0 | 0.33 Other | | 0.01866 | | | 0.01 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: 281910.0 ave 281910 max 281910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281910 Ave neighs/atom = 70.477500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.485984539934, Press = 2.73270639191321 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 -13132.151 -13132.151 -13282.727 -13282.727 291.29989 291.29989 67366.284 67366.284 -119.53913 -119.53913 16000 -13131.699 -13131.699 -13284.792 -13284.792 296.16978 296.16978 67313.72 67313.72 367.15851 367.15851 Loop time of 136.429 on 1 procs for 1000 steps with 4000 atoms Performance: 0.633 ns/day, 37.897 hours/ns, 7.330 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.96 | 135.96 | 135.96 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0792 | 0.0792 | 0.0792 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.35352 | 0.35352 | 0.35352 | 0.0 | 0.26 Other | | 0.04714 | | | 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: 281046.0 ave 281046 max 281046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281046 Ave neighs/atom = 70.261500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.625018365487, Press = -0.904288535393956 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 -13105.236 -13105.236 -13267.778 -13267.778 314.44821 314.44821 67553.968 67553.968 -976.61279 -976.61279 17000 -13111.488 -13111.488 -13270.195 -13270.195 307.02774 307.02774 67437.416 67437.416 97.220938 97.220938 Loop time of 135.46 on 1 procs for 1000 steps with 4000 atoms Performance: 0.638 ns/day, 37.628 hours/ns, 7.382 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.1 | 135.1 | 135.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068652 | 0.068652 | 0.068652 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.25468 | 0.25468 | 0.25468 | 0.0 | 0.19 Other | | 0.03897 | | | 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: 279752.0 ave 279752 max 279752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279752 Ave neighs/atom = 69.938000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.589959521197, Press = 3.07982112274564 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 -13111.488 -13111.488 -13270.195 -13270.195 307.02774 307.02774 67437.416 67437.416 97.220938 97.220938 18000 -13106.419 -13106.419 -13271.185 -13271.185 318.75113 318.75113 67374.305 67374.305 860.64909 860.64909 Loop time of 134.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.641 ns/day, 37.444 hours/ns, 7.419 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.43 | 134.43 | 134.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080906 | 0.080906 | 0.080906 | 0.0 | 0.06 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.2708 | 0.2708 | 0.2708 | 0.0 | 0.20 Other | | 0.01913 | | | 0.01 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: 280950.0 ave 280950 max 280950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280950 Ave neighs/atom = 70.237500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 3778983519, Press = -1.11792591520483 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 -13131.18 -13131.18 -13278.327 -13278.327 284.666 284.666 67325.489 67325.489 598.65709 598.65709 19000 -13132.647 -13132.647 -13282.722 -13282.722 290.32988 290.32988 67316.005 67316.005 427.62226 427.62226 Loop time of 127.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.491 hours/ns, 7.827 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.4 | 127.4 | 127.4 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038574 | 0.038574 | 0.038574 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.29204 | 0.29204 | 0.29204 | 0.0 | 0.23 Other | | 0.03871 | | | 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: 282288.0 ave 282288 max 282288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282288 Ave neighs/atom = 70.572000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.251797433573, Press = -1.87415072094998 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 -13132.647 -13132.647 -13282.722 -13282.722 290.32988 290.32988 67316.005 67316.005 427.62226 427.62226 20000 -13129.301 -13129.301 -13281.636 -13281.636 294.70171 294.70171 67369.794 67369.794 -136.66869 -136.66869 Loop time of 116.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.233 hours/ns, 8.618 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.79 | 115.79 | 115.79 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038679 | 0.038679 | 0.038679 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.19644 | 0.19644 | 0.19644 | 0.0 | 0.17 Other | | 0.0185 | | | 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: 282508.0 ave 282508 max 282508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282508 Ave neighs/atom = 70.627000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.194305545279, Press = -4.3163764429977 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 -13129.301 -13129.301 -13281.636 -13281.636 294.70171 294.70171 67369.794 67369.794 -136.66869 -136.66869 21000 -13136.609 -13136.609 -13286.43 -13286.43 289.83882 289.83882 67421.532 67421.532 -1037.2078 -1037.2078 Loop time of 124.595 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.610 hours/ns, 8.026 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.21 | 124.21 | 124.21 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078683 | 0.078683 | 0.078683 | 0.0 | 0.06 Output | 6.1e-05 | 6.1e-05 | 6.1e-05 | 0.0 | 0.00 Modify | 0.28585 | 0.28585 | 0.28585 | 0.0 | 0.23 Other | | 0.01864 | | | 0.01 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: 281782.0 ave 281782 max 281782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281782 Ave neighs/atom = 70.445500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.090625258866, Press = -2.59742854173352 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 -13136.609 -13136.609 -13286.43 -13286.43 289.83882 289.83882 67421.532 67421.532 -1037.2078 -1037.2078 22000 -13128.36 -13128.36 -13279.721 -13279.721 292.81814 292.81814 67446.274 67446.274 -803.09648 -803.09648 Loop time of 108.767 on 1 procs for 1000 steps with 4000 atoms Performance: 0.794 ns/day, 30.213 hours/ns, 9.194 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.44 | 108.44 | 108.44 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03901 | 0.03901 | 0.03901 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.26937 | 0.26937 | 0.26937 | 0.0 | 0.25 Other | | 0.01881 | | | 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: 282270.0 ave 282270 max 282270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282270 Ave neighs/atom = 70.567500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.016485636106, Press = -0.617467874135747 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 -13128.36 -13128.36 -13279.721 -13279.721 292.81814 292.81814 67446.274 67446.274 -803.09648 -803.09648 23000 -13130.699 -13130.699 -13284.266 -13284.266 297.08637 297.08637 67393.714 67393.714 -468.0447 -468.0447 Loop time of 94.7163 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.310 hours/ns, 10.558 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.395 | 94.395 | 94.395 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098862 | 0.098862 | 0.098862 | 0.0 | 0.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.20313 | 0.20313 | 0.20313 | 0.0 | 0.21 Other | | 0.01882 | | | 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: 281514.0 ave 281514 max 281514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281514 Ave neighs/atom = 70.378500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958754244133, Press = 0.365107459014957 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 -13130.699 -13130.699 -13284.266 -13284.266 297.08637 297.08637 67393.714 67393.714 -468.0447 -468.0447 24000 -13129.608 -13129.608 -13280.442 -13280.442 291.79815 291.79815 67352.399 67352.399 162.69307 162.69307 Loop time of 97.1881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.997 hours/ns, 10.289 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.906 | 96.906 | 96.906 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038541 | 0.038541 | 0.038541 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.22511 | 0.22511 | 0.22511 | 0.0 | 0.23 Other | | 0.01846 | | | 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: 282330.0 ave 282330 max 282330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282330 Ave neighs/atom = 70.582500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956649815791, Press = 0.57150692551823 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 -13129.608 -13129.608 -13280.442 -13280.442 291.79815 291.79815 67352.399 67352.399 162.69307 162.69307 25000 -13133.59 -13133.59 -13286.586 -13286.586 295.98014 295.98014 67269.161 67269.161 759.0299 759.0299 Loop time of 98.2502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.292 hours/ns, 10.178 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.009 | 98.009 | 98.009 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040086 | 0.040086 | 0.040086 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18295 | 0.18295 | 0.18295 | 0.0 | 0.19 Other | | 0.01859 | | | 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: 282460.0 ave 282460 max 282460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282460 Ave neighs/atom = 70.615000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.050836145041, Press = 0.624042471313429 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 -13133.59 -13133.59 -13286.586 -13286.586 295.98014 295.98014 67269.161 67269.161 759.0299 759.0299 26000 -13129.58 -13129.58 -13282.197 -13282.197 295.24719 295.24719 67195.754 67195.754 1867.695 1867.695 Loop time of 101.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.848 ns/day, 28.314 hours/ns, 9.810 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.63 | 101.63 | 101.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038814 | 0.038814 | 0.038814 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23974 | 0.23974 | 0.23974 | 0.0 | 0.24 Other | | 0.01854 | | | 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: 283540.0 ave 283540 max 283540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283540 Ave neighs/atom = 70.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.03206582554, Press = -0.716066819347056 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 -13129.58 -13129.58 -13282.197 -13282.197 295.24719 295.24719 67195.754 67195.754 1867.695 1867.695 27000 -13134.979 -13134.979 -13283.439 -13283.439 287.20475 287.20475 67287.577 67287.577 618.46791 618.46791 Loop time of 98.6525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.876 ns/day, 27.403 hours/ns, 10.137 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.281 | 98.281 | 98.281 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089638 | 0.089638 | 0.089638 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24284 | 0.24284 | 0.24284 | 0.0 | 0.25 Other | | 0.03866 | | | 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: 283952.0 ave 283952 max 283952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283952 Ave neighs/atom = 70.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956218766661, Press = -1.68251448504213 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 -13134.979 -13134.979 -13283.439 -13283.439 287.20475 287.20475 67287.577 67287.577 618.46791 618.46791 28000 -13127.543 -13127.543 -13281.933 -13281.933 298.67953 298.67953 67382.194 67382.194 -218.6493 -218.6493 Loop time of 102.734 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.537 hours/ns, 9.734 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.36 | 102.36 | 102.36 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080256 | 0.080256 | 0.080256 | 0.0 | 0.08 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.25843 | 0.25843 | 0.25843 | 0.0 | 0.25 Other | | 0.03884 | | | 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: 283032.0 ave 283032 max 283032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283032 Ave neighs/atom = 70.758000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.927876401329, Press = -1.1468058244592 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 -13127.543 -13127.543 -13281.933 -13281.933 298.67953 298.67953 67382.194 67382.194 -218.6493 -218.6493 29000 -13129.17 -13129.17 -13280.482 -13280.482 292.72215 292.72215 67404.538 67404.538 -411.8825 -411.8825 Loop time of 97.2342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 27.009 hours/ns, 10.284 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.959 | 96.959 | 96.959 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058698 | 0.058698 | 0.058698 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18268 | 0.18268 | 0.18268 | 0.0 | 0.19 Other | | 0.03407 | | | 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: 282274.0 ave 282274 max 282274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282274 Ave neighs/atom = 70.568500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.950457580979, Press = -1.10230304151869 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 -13129.17 -13129.17 -13280.482 -13280.482 292.72215 292.72215 67404.538 67404.538 -411.8825 -411.8825 30000 -13132.959 -13132.959 -13282.508 -13282.508 289.31139 289.31139 67411.799 67411.799 -668.57418 -668.57418 Loop time of 99.5312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.648 hours/ns, 10.047 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.271 | 99.271 | 99.271 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038508 | 0.038508 | 0.038508 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.20 Other | | 0.01864 | | | 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: 281750.0 ave 281750 max 281750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281750 Ave neighs/atom = 70.437500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.041463851558, Press = -0.407295800578049 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 -13132.959 -13132.959 -13282.508 -13282.508 289.31139 289.31139 67411.799 67411.799 -668.57418 -668.57418 31000 -13131.016 -13131.016 -13280.202 -13280.202 288.61042 288.61042 67488.815 67488.815 -1389.3853 -1389.3853 Loop time of 101.116 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.088 hours/ns, 9.890 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 | 100.82 | 100.82 | 100.82 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0382 | 0.0382 | 0.0382 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.24315 | 0.24315 | 0.24315 | 0.0 | 0.24 Other | | 0.01852 | | | 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: 281960.0 ave 281960 max 281960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281960 Ave neighs/atom = 70.490000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.044137079488, Press = 1.07736190783707 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 -13131.016 -13131.016 -13280.202 -13280.202 288.61042 288.61042 67488.815 67488.815 -1389.3853 -1389.3853 32000 -13130.683 -13130.683 -13281.996 -13281.996 292.72551 292.72551 67359.226 67359.226 11.40153 11.40153 Loop time of 94.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.914 ns/day, 26.269 hours/ns, 10.574 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.311 | 94.311 | 94.311 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05831 | 0.05831 | 0.05831 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.18225 | 0.18225 | 0.18225 | 0.0 | 0.19 Other | | 0.01848 | | | 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: 281042.0 ave 281042 max 281042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281042 Ave neighs/atom = 70.260500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.975214348753, Press = 1.68460128173511 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 -13130.683 -13130.683 -13281.996 -13281.996 292.72551 292.72551 67359.226 67359.226 11.40153 11.40153 33000 -13133.293 -13133.293 -13284.797 -13284.797 293.09473 293.09473 67296.106 67296.106 553.29879 553.29879 Loop time of 93.299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.916 hours/ns, 10.718 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.036 | 93.036 | 93.036 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20578 | 0.20578 | 0.20578 | 0.0 | 0.22 Other | | 0.0188 | | | 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: 282286.0 ave 282286 max 282286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282286 Ave neighs/atom = 70.571500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.940783137191, Press = 0.759606324208938 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 -13133.293 -13133.293 -13284.797 -13284.797 293.09473 293.09473 67296.106 67296.106 553.29879 553.29879 34000 -13128.296 -13128.296 -13281.862 -13281.862 297.08345 297.08345 67319.052 67319.052 474.73696 474.73696 Loop time of 89.1386 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.761 hours/ns, 11.218 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 | 88.837 | 88.837 | 88.837 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038502 | 0.038502 | 0.038502 | 0.0 | 0.04 Output | 0.000128 | 0.000128 | 0.000128 | 0.0 | 0.00 Modify | 0.22424 | 0.22424 | 0.22424 | 0.0 | 0.25 Other | | 0.0388 | | | 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: 283208.0 ave 283208 max 283208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283208 Ave neighs/atom = 70.802000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.885365621069, Press = -0.239090148056066 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 -13128.296 -13128.296 -13281.862 -13281.862 297.08345 297.08345 67319.052 67319.052 474.73696 474.73696 35000 -13130.524 -13130.524 -13280.439 -13280.439 290.0213 290.0213 67324.72 67324.72 455.33266 455.33266 Loop time of 86.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 0.993 ns/day, 24.158 hours/ns, 11.498 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 | 86.709 | 86.709 | 86.709 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038389 | 0.038389 | 0.038389 | 0.0 | 0.04 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.20433 | 0.20433 | 0.20433 | 0.0 | 0.23 Other | | 0.01834 | | | 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: 282562.0 ave 282562 max 282562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282562 Ave neighs/atom = 70.640500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.881746190662, Press = -0.578688587006135 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 -13130.524 -13130.524 -13280.439 -13280.439 290.0213 290.0213 67324.72 67324.72 455.33266 455.33266 36000 -13127.456 -13127.456 -13282.486 -13282.486 299.91685 299.91685 67355.815 67355.815 68.566609 68.566609 Loop time of 84.1783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.383 hours/ns, 11.880 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.919 | 83.919 | 83.919 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05816 | 0.05816 | 0.05816 | 0.0 | 0.07 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16303 | 0.16303 | 0.16303 | 0.0 | 0.19 Other | | 0.03847 | | | 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: 282582.0 ave 282582 max 282582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282582 Ave neighs/atom = 70.645500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.973471767144, Press = -0.59240328547803 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 -13127.456 -13127.456 -13282.486 -13282.486 299.91685 299.91685 67355.815 67355.815 68.566609 68.566609 37000 -13129.548 -13129.548 -13280.849 -13280.849 292.70334 292.70334 67357.861 67357.861 118.15524 118.15524 Loop time of 81.8301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.731 hours/ns, 12.220 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.542 | 81.542 | 81.542 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087984 | 0.087984 | 0.087984 | 0.0 | 0.11 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.22 Other | | 0.01826 | | | 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: 282458.0 ave 282458 max 282458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282458 Ave neighs/atom = 70.614500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.0060690634, Press = -1.08556223056169 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 -13129.548 -13129.548 -13280.849 -13280.849 292.70334 292.70334 67357.861 67357.861 118.15524 118.15524 38000 -13131.332 -13131.332 -13282.524 -13282.524 292.49076 292.49076 67414.779 67414.779 -676.90857 -676.90857 Loop time of 83.287 on 1 procs for 1000 steps with 4000 atoms Performance: 1.037 ns/day, 23.135 hours/ns, 12.007 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.025 | 83.025 | 83.025 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0795 | 0.0795 | 0.0795 | 0.0 | 0.10 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.20 Other | | 0.01859 | | | 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: 282076.0 ave 282076 max 282076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282076 Ave neighs/atom = 70.519000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.020782181578, Press = -1.10310910891462 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 -13131.332 -13131.332 -13282.524 -13282.524 292.49076 292.49076 67414.779 67414.779 -676.90857 -676.90857 39000 -13134.684 -13134.684 -13281.135 -13281.135 283.31942 283.31942 67438.401 67438.401 -885.09864 -885.09864 Loop time of 77.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 1.116 ns/day, 21.515 hours/ns, 12.911 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.194 | 77.194 | 77.194 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038182 | 0.038182 | 0.038182 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20297 | 0.20297 | 0.20297 | 0.0 | 0.26 Other | | 0.01839 | | | 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: 281720.0 ave 281720 max 281720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281720 Ave neighs/atom = 70.430000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.948003707426, Press = -0.43848341520476 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 -13134.684 -13134.684 -13281.135 -13281.135 283.31942 283.31942 67438.401 67438.401 -885.09864 -885.09864 40000 -13130.469 -13130.469 -13282 -13282 293.14767 293.14767 67442.422 67442.422 -865.21057 -865.21057 Loop time of 78.0991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.694 hours/ns, 12.804 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 | 77.863 | 77.863 | 77.863 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038276 | 0.038276 | 0.038276 | 0.0 | 0.05 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.17656 | 0.17656 | 0.17656 | 0.0 | 0.23 Other | | 0.02083 | | | 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: 281416.0 ave 281416 max 281416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281416 Ave neighs/atom = 70.354000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.938312059531, Press = 0.424566327891933 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 -13130.469 -13130.469 -13282 -13282 293.14767 293.14767 67442.422 67442.422 -865.21057 -865.21057 41000 -13130.555 -13130.555 -13284.174 -13284.174 297.18493 297.18493 67376.761 67376.761 -315.13303 -315.13303 Loop time of 77.2086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.119 ns/day, 21.447 hours/ns, 12.952 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.904 | 76.904 | 76.904 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092143 | 0.092143 | 0.092143 | 0.0 | 0.12 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.19322 | 0.19322 | 0.19322 | 0.0 | 0.25 Other | | 0.0189 | | | 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: 281756.0 ave 281756 max 281756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281756 Ave neighs/atom = 70.439000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.919921254774, Press = 0.380943580971617 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 -13130.555 -13130.555 -13284.174 -13284.174 297.18493 297.18493 67376.761 67376.761 -315.13303 -315.13303 42000 -13132.86 -13132.86 -13284.531 -13284.531 293.41882 293.41882 67330.2 67330.2 150.61712 150.61712 Loop time of 77.5563 on 1 procs for 1000 steps with 4000 atoms Performance: 1.114 ns/day, 21.543 hours/ns, 12.894 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.263 | 77.263 | 77.263 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038724 | 0.038724 | 0.038724 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.23502 | 0.23502 | 0.23502 | 0.0 | 0.30 Other | | 0.01993 | | | 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: 282224.0 ave 282224 max 282224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282224 Ave neighs/atom = 70.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913360329039, Press = -0.166233874093461 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 -13132.86 -13132.86 -13284.531 -13284.531 293.41882 293.41882 67330.2 67330.2 150.61712 150.61712 43000 -13130.371 -13130.371 -13282.467 -13282.467 294.24011 294.24011 67350.236 67350.236 130.53381 130.53381 Loop time of 71.2374 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.018 | 71.018 | 71.018 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038428 | 0.038428 | 0.038428 | 0.0 | 0.05 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.23 Other | | 0.01843 | | | 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: 282826.0 ave 282826 max 282826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282826 Ave neighs/atom = 70.706500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.873973215067, Press = -0.349104604458062 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 -13130.371 -13130.371 -13282.467 -13282.467 294.24011 294.24011 67350.236 67350.236 130.53381 130.53381 44000 -13132.646 -13132.646 -13284.469 -13284.469 293.71091 293.71091 67374.072 67374.072 -295.41526 -295.41526 Loop time of 67.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.694 hours/ns, 14.859 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.08 | 67.08 | 67.08 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03772 | 0.03772 | 0.03772 | 0.0 | 0.06 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.24 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: 282472.0 ave 282472 max 282472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282472 Ave neighs/atom = 70.618000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875650986128, Press = -0.333625212969212 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 -13132.646 -13132.646 -13284.469 -13284.469 293.71091 293.71091 67374.072 67374.072 -295.41526 -295.41526 45000 -13125.86 -13125.86 -13278.133 -13278.133 294.58189 294.58189 67430.812 67430.812 -475.22401 -475.22401 Loop time of 67.7807 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.828 hours/ns, 14.753 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.561 | 67.561 | 67.561 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038198 | 0.038198 | 0.038198 | 0.0 | 0.06 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 0.24 Other | | 0.01838 | | | 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: 282304.0 ave 282304 max 282304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 282304 Ave neighs/atom = 70.576000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.916789442786, Press = -0.380880077933779 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 -13125.86 -13125.86 -13278.133 -13278.133 294.58189 294.58189 67430.812 67430.812 -475.22401 -475.22401 46000 -13131.149 -13131.149 -13282.918 -13282.918 293.60737 293.60737 67427.325 67427.325 -824.65619 -824.65619 Loop time of 67.1232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.645 hours/ns, 14.898 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.904 | 66.904 | 66.904 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16199 | 0.16199 | 0.16199 | 0.0 | 0.24 Other | | 0.01829 | | | 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: 281512.0 ave 281512 max 281512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 281512 Ave neighs/atom = 70.378000 Neighbor list builds = 0 Dangerous builds = 0 67359.8926568248 LAMMPS calculation completed