LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000408888 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 65929.3958058168 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 = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11412.17 -11412.17 -11553.364 -11553.364 273.15 273.15 65929.396 65929.396 2287.4701 2287.4701 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 Loop time of 47.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.157 hours/ns, 21.113 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 | 47.045 | 47.045 | 47.045 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18805 | 0.18805 | 0.18805 | 0.0 | 0.40 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 Loop time of 48.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.504 hours/ns, 20.570 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.199 | 48.199 | 48.199 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 0.51 Other | | 0.04242 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59043e+06 ave 1.59043e+06 max 1.59043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590432 Ave neighs/atom = 397.608 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 Loop time of 43.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.159 hours/ns, 22.846 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 | 43.475 | 43.475 | 43.475 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09667 | 0.09667 | 0.09667 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.40 Other | | 0.02231 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58971e+06 ave 1.58971e+06 max 1.58971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589710 Ave neighs/atom = 397.428 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 Loop time of 40.1162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.143 hours/ns, 24.928 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 | 39.808 | 39.808 | 39.808 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086981 | 0.086981 | 0.086981 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.50 Other | | 0.02231 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58848e+06 ave 1.58848e+06 max 1.58848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588482 Ave neighs/atom = 397.12 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 Loop time of 43.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.030 hours/ns, 23.091 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.961 | 42.961 | 42.961 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066415 | 0.066415 | 0.066415 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25719 | 0.25719 | 0.25719 | 0.0 | 0.59 Other | | 0.02237 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587878 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.760075853364, Press = -204.717146590942 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 Loop time of 42.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.643 | 41.643 | 41.643 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.58 Other | | 0.02251 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58818e+06 ave 1.58818e+06 max 1.58818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588178 Ave neighs/atom = 397.045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.26604022154, Press = -32.5235203665557 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 Loop time of 42.118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.699 hours/ns, 23.743 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.806 | 41.806 | 41.806 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.43 Other | | 0.02224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589002 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.980465471081, Press = -22.1296155899401 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 Loop time of 42.1891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.817 | 41.817 | 41.817 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 0.53 Other | | 0.04264 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5894e+06 ave 1.5894e+06 max 1.5894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589402 Ave neighs/atom = 397.351 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.05295980579, Press = -12.1631428057047 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 Loop time of 43.0303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.953 hours/ns, 23.239 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.679 | 42.679 | 42.679 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22217 | 0.22217 | 0.22217 | 0.0 | 0.52 Other | | 0.02226 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58846e+06 ave 1.58846e+06 max 1.58846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588460 Ave neighs/atom = 397.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.631443039589, Press = -6.06384264000417 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 Loop time of 40.5376 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.668 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.184 | 40.184 | 40.184 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087705 | 0.087705 | 0.087705 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 0.60 Other | | 0.02251 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58654e+06 ave 1.58654e+06 max 1.58654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586544 Ave neighs/atom = 396.636 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.706637946871, Press = -4.40934895099281 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 Loop time of 41.8006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.611 hours/ns, 23.923 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.447 | 41.447 | 41.447 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067068 | 0.067068 | 0.067068 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 0.58 Other | | 0.04242 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58717e+06 ave 1.58717e+06 max 1.58717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587170 Ave neighs/atom = 396.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.589674868944, Press = -4.29539298810973 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 Loop time of 41.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.498 hours/ns, 24.158 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.083 | 41.083 | 41.083 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086623 | 0.086623 | 0.086623 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.44 Other | | 0.04237 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.689772833515, Press = -4.84819600518465 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 Loop time of 39.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.367 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.13 | 39.13 | 39.13 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066455 | 0.066455 | 0.066455 | 0.0 | 0.17 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.51 Other | | 0.02239 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5865e+06 ave 1.5865e+06 max 1.5865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586496 Ave neighs/atom = 396.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.97586726729, Press = -6.1742472396524 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 Loop time of 41.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.127 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.094 | 41.094 | 41.094 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067117 | 0.067117 | 0.067117 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26323 | 0.26323 | 0.26323 | 0.0 | 0.64 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585564 Ave neighs/atom = 396.391 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.082618521731, Press = -5.47045929227356 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 Loop time of 39.4155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.371 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.004 | 39.004 | 39.004 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24196 | 0.24196 | 0.24196 | 0.0 | 0.61 Other | | 0.02274 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584604 Ave neighs/atom = 396.151 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.106571864004, Press = -2.1844561813231 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 Loop time of 35.4543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.205 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.164 | 35.164 | 35.164 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066211 | 0.066211 | 0.066211 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2016 | 0.2016 | 0.2016 | 0.0 | 0.57 Other | | 0.02247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5861e+06 ave 1.5861e+06 max 1.5861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586096 Ave neighs/atom = 396.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304415394058, Press = -1.85966371951378 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 Loop time of 35.4327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.842 hours/ns, 28.223 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.121 | 35.121 | 35.121 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066782 | 0.066782 | 0.066782 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.57 Other | | 0.04246 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58587e+06 ave 1.58587e+06 max 1.58587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585874 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.327452809493, Press = -1.67719595195844 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 Loop time of 35.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.894 hours/ns, 28.074 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.288 | 35.288 | 35.288 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08714 | 0.08714 | 0.08714 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.62 Other | | 0.02252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58545e+06 ave 1.58545e+06 max 1.58545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585450 Ave neighs/atom = 396.363 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.364643205712, Press = -2.1669192942872 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 Loop time of 37.3258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 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 | 36.984 | 36.984 | 36.984 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066931 | 0.066931 | 0.066931 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23217 | 0.23217 | 0.23217 | 0.0 | 0.62 Other | | 0.04258 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58442e+06 ave 1.58442e+06 max 1.58442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584420 Ave neighs/atom = 396.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318300911148, Press = -2.40332909801888 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 Loop time of 35.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.928 hours/ns, 27.979 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.47 | 35.47 | 35.47 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066742 | 0.066742 | 0.066742 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.51 Other | | 0.0225 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582058 Ave neighs/atom = 395.514 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.234743822267, Press = -1.36615083128332 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 Loop time of 30.1692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.864 ns/day, 8.380 hours/ns, 33.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.92 | 29.92 | 29.92 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066264 | 0.066264 | 0.066264 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.53 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58369e+06 ave 1.58369e+06 max 1.58369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583688 Ave neighs/atom = 395.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.128917629133, Press = -0.823332700945049 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 Loop time of 30.2589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.008 | 30.008 | 30.008 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.53 Other | | 0.02226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58376e+06 ave 1.58376e+06 max 1.58376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583760 Ave neighs/atom = 395.94 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.141198552314, Press = -0.497201092659818 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 Loop time of 30.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.842 ns/day, 8.446 hours/ns, 32.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.153 | 30.153 | 30.153 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066328 | 0.066328 | 0.066328 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.54 Other | | 0.0235 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58478e+06 ave 1.58478e+06 max 1.58478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584782 Ave neighs/atom = 396.195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.080172095898, Press = -0.287846868835558 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 Loop time of 30.3066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.056 | 30.056 | 30.056 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066417 | 0.066417 | 0.066417 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.53 Other | | 0.02235 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583868 Ave neighs/atom = 395.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.095299062846, Press = 0.251385355413778 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 Loop time of 30.2565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.405 hours/ns, 33.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.004 | 30.004 | 30.004 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065834 | 0.065834 | 0.065834 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.54 Other | | 0.02251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58366e+06 ave 1.58366e+06 max 1.58366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583656 Ave neighs/atom = 395.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078565900313, Press = 2.16976293902306 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 Loop time of 30.2787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.411 hours/ns, 33.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.028 | 30.028 | 30.028 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066346 | 0.066346 | 0.066346 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.53 Other | | 0.02244 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58093e+06 ave 1.58093e+06 max 1.58093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580932 Ave neighs/atom = 395.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.098571812338, Press = 0.842339761852367 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 Loop time of 30.3626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.112 | 30.112 | 30.112 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066131 | 0.066131 | 0.066131 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.53 Other | | 0.02242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58471e+06 ave 1.58471e+06 max 1.58471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584712 Ave neighs/atom = 396.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.098834372557, Press = 0.372857482998345 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 Loop time of 30.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.075 | 30.075 | 30.075 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066409 | 0.066409 | 0.066409 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.53 Other | | 0.02233 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58571e+06 ave 1.58571e+06 max 1.58571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585708 Ave neighs/atom = 396.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.105986732131, Press = 0.393865154311996 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 Loop time of 30.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065963 | 0.065963 | 0.065963 | 0.0 | 0.22 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.54 Other | | 0.02282 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586324 Ave neighs/atom = 396.581 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08879049268, Press = 0.641842131153225 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 Loop time of 30.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.398 hours/ns, 33.076 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.981 | 29.981 | 29.981 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067024 | 0.067024 | 0.067024 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.54 Other | | 0.02271 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58608e+06 ave 1.58608e+06 max 1.58608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586078 Ave neighs/atom = 396.519 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.038478545582, Press = 1.81904548073803 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 Loop time of 30.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.464 hours/ns, 32.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.218 | 30.218 | 30.218 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066395 | 0.066395 | 0.066395 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.53 Other | | 0.02278 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58659e+06 ave 1.58659e+06 max 1.58659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586588 Ave neighs/atom = 396.647 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.019927783225, Press = 1.38706141788484 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 Loop time of 30.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.408 hours/ns, 33.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066456 | 0.066456 | 0.066456 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.54 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58797e+06 ave 1.58797e+06 max 1.58797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587966 Ave neighs/atom = 396.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975271624834, Press = 0.935078756381449 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 Loop time of 30.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.099 | 30.099 | 30.099 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06651 | 0.06651 | 0.06651 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.53 Other | | 0.02252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58756e+06 ave 1.58756e+06 max 1.58756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587564 Ave neighs/atom = 396.891 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.926892262853, Press = 0.757428635780958 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 Loop time of 30.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.464 hours/ns, 32.818 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.219 | 30.219 | 30.219 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066342 | 0.066342 | 0.066342 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.53 Other | | 0.02252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58874e+06 ave 1.58874e+06 max 1.58874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588736 Ave neighs/atom = 397.184 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.908779034861, Press = 0.655083195406225 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 Loop time of 30.3553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.105 | 30.105 | 30.105 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066182 | 0.066182 | 0.066182 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.53 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58778e+06 ave 1.58778e+06 max 1.58778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587782 Ave neighs/atom = 396.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.909476553924, Press = 0.818441616229286 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 Loop time of 30.4383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.455 hours/ns, 32.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.188 | 30.188 | 30.188 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066526 | 0.066526 | 0.066526 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.53 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5881e+06 ave 1.5881e+06 max 1.5881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588102 Ave neighs/atom = 397.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.90652807751, Press = 1.50523850152416 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 Loop time of 30.3723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.119 | 30.119 | 30.119 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067007 | 0.067007 | 0.067007 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.54 Other | | 0.02246 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59054e+06 ave 1.59054e+06 max 1.59054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590538 Ave neighs/atom = 397.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.864954854646, Press = 0.865585244936425 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 Loop time of 29.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.209 | 29.209 | 29.209 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064856 | 0.064856 | 0.064856 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.54 Other | | 0.02195 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58995e+06 ave 1.58995e+06 max 1.58995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589948 Ave neighs/atom = 397.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.835316850737, Press = 0.384007389862782 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 Loop time of 29.5254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.281 | 29.281 | 29.281 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064479 | 0.064479 | 0.064479 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.53 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58952e+06 ave 1.58952e+06 max 1.58952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589522 Ave neighs/atom = 397.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838231790394, Press = 0.296672529965766 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 Loop time of 29.5928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.920 ns/day, 8.220 hours/ns, 33.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.348 | 29.348 | 29.348 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064742 | 0.064742 | 0.064742 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 0.53 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589000 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.833620863386, Press = 0.415202829317024 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 Loop time of 29.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.118 hours/ns, 34.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.979 | 28.979 | 28.979 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064717 | 0.064717 | 0.064717 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.54 Other | | 0.02168 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58973e+06 ave 1.58973e+06 max 1.58973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589726 Ave neighs/atom = 397.432 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.887346332537, Press = 0.392374358169195 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 Loop time of 29.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.422 | 29.422 | 29.422 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 0.54 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59191e+06 ave 1.59191e+06 max 1.59191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591908 Ave neighs/atom = 397.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93463322121, Press = 0.415053655595965 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 Loop time of 29.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.171 hours/ns, 33.996 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.171 | 29.171 | 29.171 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064382 | 0.064382 | 0.064382 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.54 Other | | 0.02175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59316e+06 ave 1.59316e+06 max 1.59316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1593164 Ave neighs/atom = 398.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936389682842, Press = 0.0169773028400904 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 Loop time of 29.3597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.943 ns/day, 8.155 hours/ns, 34.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.116 | 29.116 | 29.116 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063877 | 0.063877 | 0.063877 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.54 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59081e+06 ave 1.59081e+06 max 1.59081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590808 Ave neighs/atom = 397.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.93124482551, Press = -0.084184187224419 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 Loop time of 29.4773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.233 | 29.233 | 29.233 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064329 | 0.064329 | 0.064329 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.54 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58814e+06 ave 1.58814e+06 max 1.58814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588140 Ave neighs/atom = 397.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.890331067389, Press = -0.107103245202102 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 Loop time of 29.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.945 ns/day, 8.149 hours/ns, 34.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.093 | 29.093 | 29.093 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064614 | 0.064614 | 0.064614 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.54 Other | | 0.02168 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589154 Ave neighs/atom = 397.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.874841696329, Press = -0.298937549864783 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 Loop time of 29.4803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065511 | 0.065511 | 0.065511 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.54 Other | | 0.02193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59046e+06 ave 1.59046e+06 max 1.59046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590458 Ave neighs/atom = 397.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.896517550868, Press = -0.845677859963014 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 Loop time of 29.7926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.546 | 29.546 | 29.546 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065262 | 0.065262 | 0.065262 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.53 Other | | 0.02209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59287e+06 ave 1.59287e+06 max 1.59287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592874 Ave neighs/atom = 398.219 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.907515060415, Press = -0.492478448729386 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 Loop time of 29.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.930 ns/day, 8.190 hours/ns, 33.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.24 | 29.24 | 29.24 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064797 | 0.064797 | 0.064797 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.54 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58943e+06 ave 1.58943e+06 max 1.58943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589434 Ave neighs/atom = 397.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.886824154392, Press = -0.414225726993268 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 Loop time of 29.3684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.942 ns/day, 8.158 hours/ns, 34.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.123 | 29.123 | 29.123 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064635 | 0.064635 | 0.064635 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.54 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589272 Ave neighs/atom = 397.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.868777482833, Press = -0.40652825972782 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 Loop time of 29.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.206 hours/ns, 33.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.296 | 29.296 | 29.296 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.54 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58844e+06 ave 1.58844e+06 max 1.58844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588440 Ave neighs/atom = 397.11 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.870983378569, Press = -0.516831719217963 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 Loop time of 29.3893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.164 hours/ns, 34.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.144 | 29.144 | 29.144 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065654 | 0.065654 | 0.065654 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.54 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58887e+06 ave 1.58887e+06 max 1.58887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588868 Ave neighs/atom = 397.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.843834456537, Press = -0.668501489723656 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 Loop time of 29.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.129 hours/ns, 34.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.02 | 29.02 | 29.02 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064238 | 0.064238 | 0.064238 | 0.0 | 0.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.54 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58755e+06 ave 1.58755e+06 max 1.58755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587552 Ave neighs/atom = 396.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.845001886818, Press = -0.867672073119857 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 Loop time of 29.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.269 | 29.269 | 29.269 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065238 | 0.065238 | 0.065238 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.54 Other | | 0.02184 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58741e+06 ave 1.58741e+06 max 1.58741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587412 Ave neighs/atom = 396.853 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831599176193, Press = -0.759581777221758 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 Loop time of 29.7062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.663 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.46 | 29.46 | 29.46 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064887 | 0.064887 | 0.064887 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.54 Other | | 0.02189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585944 Ave neighs/atom = 396.486 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.801084738064, Press = -0.336727823468189 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 Loop time of 29.7061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064832 | 0.064832 | 0.064832 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.54 Other | | 0.02194 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58592e+06 ave 1.58592e+06 max 1.58592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585918 Ave neighs/atom = 396.479 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.797729682222, Press = -0.216425520472476 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 Loop time of 29.4394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.178 hours/ns, 33.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.194 | 29.194 | 29.194 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064864 | 0.064864 | 0.064864 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 0.54 Other | | 0.02191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586914 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.817605141226, Press = -0.149961501462166 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 Loop time of 29.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.99 | 28.99 | 28.99 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064519 | 0.064519 | 0.064519 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.54 Other | | 0.02163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585644 Ave neighs/atom = 396.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.808384502184, Press = -0.356199069582064 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 Loop time of 29.6306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.231 hours/ns, 33.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.384 | 29.384 | 29.384 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065528 | 0.065528 | 0.065528 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.54 Other | | 0.02204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584684 Ave neighs/atom = 396.171 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.826761828259, Press = -0.40270071126854 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 Loop time of 29.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.183 hours/ns, 33.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.214 | 29.214 | 29.214 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065111 | 0.065111 | 0.065111 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.54 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58279e+06 ave 1.58279e+06 max 1.58279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582786 Ave neighs/atom = 395.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.830452995937, Press = -0.149978842018632 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 Loop time of 28.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.027 hours/ns, 34.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.655 | 28.655 | 28.655 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063658 | 0.063658 | 0.063658 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.54 Other | | 0.02132 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583592 Ave neighs/atom = 395.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.829388748944, Press = 0.00475111619919876 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 Loop time of 28.8088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.569 | 28.569 | 28.569 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06346 | 0.06346 | 0.06346 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.54 Other | | 0.02139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853998223451, Press = -0.0402192871817647 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 Loop time of 28.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.961 hours/ns, 34.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.418 | 28.418 | 28.418 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063405 | 0.063405 | 0.063405 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.54 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584394 Ave neighs/atom = 396.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.861242215823, Press = 0.00924414656792148 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 Loop time of 27.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.222 | 27.222 | 27.222 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061159 | 0.061159 | 0.061159 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.55 Other | | 0.02043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585560 Ave neighs/atom = 396.39 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.867640192189, Press = 0.0237987059784377 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 Loop time of 27.6171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.128 ns/day, 7.671 hours/ns, 36.209 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.385 | 27.385 | 27.385 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061522 | 0.061522 | 0.061522 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.54 Other | | 0.02059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58644e+06 ave 1.58644e+06 max 1.58644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586444 Ave neighs/atom = 396.611 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.842544430821, Press = 0.0260097855222939 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 Loop time of 27.4576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.627 hours/ns, 36.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.226 | 27.226 | 27.226 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061413 | 0.061413 | 0.061413 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.54 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586374 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.850252980025, Press = 0.00864725708238205 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 Loop time of 27.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.573 | 27.573 | 27.573 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.54 Other | | 0.02056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844019655891, Press = 0.103808014938118 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 Loop time of 27.6037 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.371 | 27.371 | 27.371 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061304 | 0.061304 | 0.061304 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.54 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58602e+06 ave 1.58602e+06 max 1.58602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586018 Ave neighs/atom = 396.505 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.831521711125, Press = 0.30739904219376 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 Loop time of 27.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.635 hours/ns, 36.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06148 | 0.06148 | 0.06148 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.55 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58486e+06 ave 1.58486e+06 max 1.58486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584862 Ave neighs/atom = 396.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832794961431, Press = 0.489558145114927 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 Loop time of 27.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.696 hours/ns, 36.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.473 | 27.473 | 27.473 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.54 Other | | 0.02077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58524e+06 ave 1.58524e+06 max 1.58524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585236 Ave neighs/atom = 396.309 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.866237261808, Press = 0.533325137220549 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 Loop time of 27.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.756 hours/ns, 35.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.689 | 27.689 | 27.689 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.54 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58575e+06 ave 1.58575e+06 max 1.58575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585748 Ave neighs/atom = 396.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.872025356263, Press = 0.337050194778894 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 Loop time of 27.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.776 hours/ns, 35.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.759 | 27.759 | 27.759 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062408 | 0.062408 | 0.062408 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.55 Other | | 0.02083 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58712e+06 ave 1.58712e+06 max 1.58712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587118 Ave neighs/atom = 396.779 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.84631597182, Press = 0.11876172815866 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 Loop time of 27.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.496 | 27.496 | 27.496 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.54 Other | | 0.0206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587876 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.86207402712, Press = 0.0682526331820694 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 Loop time of 28.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.799 hours/ns, 35.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.843 | 27.843 | 27.843 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061992 | 0.061992 | 0.061992 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.54 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58813e+06 ave 1.58813e+06 max 1.58813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588130 Ave neighs/atom = 397.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.854393841777, Press = 0.0609114014545629 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 Loop time of 27.5864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.132 ns/day, 7.663 hours/ns, 36.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.354 | 27.354 | 27.354 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061306 | 0.061306 | 0.061306 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.55 Other | | 0.0207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58872e+06 ave 1.58872e+06 max 1.58872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588718 Ave neighs/atom = 397.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.844599793765, Press = 0.130262859869288 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 Loop time of 27.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.597 | 27.597 | 27.597 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.55 Other | | 0.02065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59124e+06 ave 1.59124e+06 max 1.59124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591236 Ave neighs/atom = 397.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841128243008, Press = 0.0296447400988558 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 Loop time of 27.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.641 hours/ns, 36.351 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.278 | 27.278 | 27.278 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06127 | 0.06127 | 0.06127 | 0.0 | 0.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.54 Other | | 0.02059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59148e+06 ave 1.59148e+06 max 1.59148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591484 Ave neighs/atom = 397.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.825834152693, Press = -0.0255949429679402 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 Loop time of 27.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.54 | 27.54 | 27.54 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061405 | 0.061405 | 0.061405 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.54 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589266 Ave neighs/atom = 397.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.832346546654, Press = -0.090800176620501 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 Loop time of 27.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.757 | 27.757 | 27.757 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062319 | 0.062319 | 0.062319 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.54 Other | | 0.021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58908e+06 ave 1.58908e+06 max 1.58908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589080 Ave neighs/atom = 397.27 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.858117908625, Press = -0.0981678207913957 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 Loop time of 27.3043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.585 hours/ns, 36.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.075 | 27.075 | 27.075 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060434 | 0.060434 | 0.060434 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.55 Other | | 0.02026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58808e+06 ave 1.58808e+06 max 1.58808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588080 Ave neighs/atom = 397.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.863100571898, Press = -0.0822162501177679 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 Loop time of 26.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 3.262 ns/day, 7.357 hours/ns, 37.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14551 | 0.14551 | 0.14551 | 0.0 | 0.55 Other | | 0.01973 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587826 Ave neighs/atom = 396.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.893617895791, Press = -0.0911796682245043 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 Loop time of 26.1304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.258 hours/ns, 38.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.908 | 25.908 | 25.908 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05868 | 0.05868 | 0.05868 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.55 Other | | 0.01973 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58768e+06 ave 1.58768e+06 max 1.58768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587678 Ave neighs/atom = 396.92 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.898093851325, Press = -0.0995914389674458 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 Loop time of 26.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.279 | 26.279 | 26.279 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058794 | 0.058794 | 0.058794 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.55 Other | | 0.01974 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58772e+06 ave 1.58772e+06 max 1.58772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587724 Ave neighs/atom = 396.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.91722149598, Press = -0.239658619077618 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 Loop time of 26.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.664 | 26.664 | 26.664 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059384 | 0.059384 | 0.059384 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.55 Other | | 0.01984 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58657e+06 ave 1.58657e+06 max 1.58657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586574 Ave neighs/atom = 396.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.923722996452, Press = -0.296930313712658 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 Loop time of 25.9119 on 1 procs for 1000 steps with 4000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.691 | 25.691 | 25.691 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057769 | 0.057769 | 0.057769 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.55 Other | | 0.01927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58572e+06 ave 1.58572e+06 max 1.58572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585718 Ave neighs/atom = 396.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932991498285, Press = -0.375318464273052 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 Loop time of 26.425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.201 | 26.201 | 26.201 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059186 | 0.059186 | 0.059186 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.55 Other | | 0.01954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogr 0 0 0 0 FullNghs: 1.58546e+06 ave 1.58546e+06 max 1.58546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585462 Ave neighs/atom = 396.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395666502356, Press = 0.296510442885433 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11221.442 -11221.442 -11387.637 -11387.637 321.51375 321.51375 66845.714 66845.714 -671.01997 -671.01997 87000 -11226.71 -11226.71 -11387.508 -11387.508 311.07366 311.07366 66688.983 66688.983 1003.6089 1003.6089 Loop time of 26.3194 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.311 hours/ns, 37.995 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.095 | 26.095 | 26.095 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060092 | 0.060092 | 0.060092 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.55 Other | | 0.01941 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58262e+06 ave 1.58262e+06 max 1.58262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582624 Ave neighs/atom = 395.656 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419712218653, Press = 0.232664414405006 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11226.71 -11226.71 -11387.508 -11387.508 311.07366 311.07366 66688.983 66688.983 1003.6089 1003.6089 88000 -11220.433 -11220.433 -11384.142 -11384.142 316.70715 316.70715 66854.688 66854.688 -622.66459 -622.66459 Loop time of 26.3811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.155 | 26.155 | 26.155 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059922 | 0.059922 | 0.059922 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.55 Other | | 0.01964 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58842e+06 ave 1.58842e+06 max 1.58842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588422 Ave neighs/atom = 397.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429176090773, Press = -0.370858583474027 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11220.433 -11220.433 -11384.142 -11384.142 316.70715 316.70715 66854.688 66854.688 -622.66459 -622.66459 89000 -138 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 Loop time of 26.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.343 | 26.343 | 26.343 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059376 | 0.059376 | 0.059376 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.56 Other | | 0.01997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585074 Ave neighs/atom = 396.269 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.940284654173, Press = -0.0647324993602695 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 Loop time of 27.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.41 | 27.41 | 27.41 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061205 | 0.061205 | 0.061205 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.54 Other | | 0.02043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5853e+06 ave 1.5853e+06 max 1.5853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585302 Ave neighs/atom = 396.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.949485341191, Press = 0.00649628526972543 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 91000 -11268.887 -11268.887 -11408.376 -11408.376 269.85057 269.85057 66734.723 66734.723 -731.43015 -731.43015 Loop time of 27.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.200 ns/day, 7.500 hours/ns, 37.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.772 | 26.772 | 26.772 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060149 | 0.060149 | 0.060149 | 0.0 | 0.22 Output | 3 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.55 Other | | 0.02002 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58774e+06 ave 1.58774e+06 max 1.58774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587744 Ave neighs/atom = 396.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439460647243, Press = -0.0950304303143877 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -11225.05 -11225.05 -11386.926 -11386.926 313.15879 313.15879 66846.208 66846.208 -676.39902 -676.39902 92000 -11227.439 -11227.439 -11388.934 -11388.934 312.4228 312.4228 66778.36 66778.36 -21.251296 -21.251296 Loop time of 24.8751 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.910 hours/ns, 40.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.66 | 24.66 | 24.66 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057254 | 0.057254 | 0.057254 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13926 | 0.13926 | 0.13926 | 0.0 | 0.56 Other | | 0.01885 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58256e+06 ave 1.58256e+06 max 1.58256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582560 Ave neighs/atom = 395.64 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460364527154, Press = 0.351902874791444 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -11227.439 -11227.439 -11388.934 -11388.934 312.4228 312.4228 66778.36 66778.36 -21.251296 -21.251296 93000 -11230.376 -11230.376 -11392.362 -11392.362 313.37319 313.37319 66735.515 66735.515 314.37335 314.37335 Loop time of 26.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.286 hours/ns, 38.126 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.005 | 26.005 | 26.005 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059488 | 0.059488 | 0.059488 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14468 | 0.14468 | 0.14468 | 0.0 | 0.55 Other | | 0.01948 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58437e+06 ave 1.58437e+06 max 1.58437e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584374 Ave neighs/atom = 396.094 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447361127947, Press = 0.0311667997521855 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -11230.376 -11230.376 -11392.362 -11392.362 313.37319 313.37319 66735.515 66735.515 314.37335 314.37335 94000 -11228.138 -11228.138 -11390.74 -11390.74 314.56529 314.56529 66801.486 66801.486 -342.60183 -342.60183 Loop time of 24.4879 on 1 procs for 1000 steps with 4000 atoms Performance: 3.528 ns/day, 6.802 hours/ns, 40.837 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.275 | 24.275 | 24.275 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056915 | 0.056915 | 0.056915 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.13738 | 0.13738 | 0.13738 | 0.0 | 0.56 Other | | 0.01832 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586368 Ave neighs/atom = 396.592 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437624456193, Press = 0.056472359182463 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -11228.138 -11228.138 -11390.74 -11390.74 314.56529 314.56529 66801.486 66801.486 -342.60183 -342.60183 95000 -11224.162 -11224.162 -11387.577 -11387.577 316.13756 316.13756 66776.702 66776.702 100.78789 100.78789 Loop time of 25.0465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.83 | 24.83 | 24.83 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057734 | 0.057734 | 0.057734 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13968 | 0.13968 | 0.13968 | 0.0 | 0.56 Other | | 0.01877 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58413e+06 ave 1.58413e+06 max 1.58413e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584132 Ave neighs/atom = 396.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.438144722984, Press = 0.174164194981383 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -11224.162 -11224.162 -11387.577 -11387.577 316.13756 316.13756 66776.702 66776.702 100.78789 100.78789 96000 -11228.672 -11228.672 -11388.097 -11388.097 308.41836 308.41836 66776.263 66776.263 1.4008272 1.4008272 Loop time of 25.7276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.358 ns/day, 7.147 hours/ns, 38.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.506 | 25.506 | 25.506 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058686 | 0.058686 | 0.058686 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14283 | 0.14283 | 0.14283 | 0.0 | 0.56 Other | | 0.01977 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58495e+06 ave 1.58495e+06 max 1.58495e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584948 Ave neighs/atom = 396.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410771669847, Press = 0.0157320596970959 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -11228.672 -11228.672 -11388.097 -11388.097 308.41836 308.41836 66776.263 66776.263 1.4008272 1.4008272 97000 -11226.733 -11226.733 -11387.685 -11387.685 311.37196 311.37196 66825.219 66825.219 -503.16056 -503.16056 Loop time of 25.5727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.104 hours/ns, 39.104 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.354 | 25.354 | 25.354 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05819 | 0.05819 | 0.05819 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14154 | 0.14154 | 0.14154 | 0.0 | 0.55 Other | | 0.01921 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58452e+06 ave 1.58452e+06 max 1.58452e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584524 Ave neighs/atom = 396.131 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406764658049, Press = 0.289429129514508 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -11226.733 -11226.733 -11387.685 -11387.685 311.37196 311.37196 66825.219 66825.219 -503.16056 -503.16056 98000 -11230.227 -11230.227 -11392.171 -11392.171 313.28991 313.28991 66650.918 66650.918 1240.896 1240.896 Loop time of 24.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.479 ns/day, 6.898 hours/ns, 40.272 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.617 | 24.617 | 24.617 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057178 | 0.057178 | 0.057178 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13884 | 0.13884 | 0.13884 | 0.0 | 0.56 Other | | 0.01864 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58349e+06 ave 1.58349e+06 max 1.58349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583492 Ave neighs/atom = 395.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383803311838, Press = 0.199631991493641 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -11230.227 -11230.227 -11392.171 -11392.171 313.28991 313.28991 66650.918 66650.918 1240.896 1240.896 99000 -11226.197 -11226.197 -11387.831 -11387.831 312.69248 312.69248 66848.385 66848.385 -779.32779 -779.32779 Loop time of 24.7009 on 1 procs for 1000 steps with 4000 atoms Performance: 3.498 ns/day, 6.861 hours/ns, 40.484 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.487 | 24.487 | 24.487 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056869 | 0.056869 | 0.056869 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.56 Other | | 0.01863 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589146 Ave neighs/atom = 397.286 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381941755754, Press = -0.297525614776578 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -11226.197 -11226.197 -11387.831 -11387.831 312.69248 312.69248 66848.385 66848.385 -779.32779 -779.32779 100000 -11218.933 -11218.933 -11382.63 -11382.63 316.68236 316.68236 66819.354 66819.354 -192.651 -192.651 Loop time of 26.3533 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.129 | 26.129 | 26.129 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059569 | 0.059569 | 0.059569 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14539 | 0.14539 | 0.14539 | 0.0 | 0.55 Other | | 0.01968 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58306e+06 ave 1.58306e+06 max 1.58306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583060 Ave neighs/atom = 395.765 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381739204534, Press = 0.418828398678224 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -11218.933 -11218.933 -11382.63 -11382.63 316.68236 316.68236 66819.354 66819.354 -192.651 -192.651 101000 -11225.617 -11225.617 -11389.118 -11389.118 316.30298 316.30298 66754.098 66754.098 248.25899 248.25899 Loop time of 26.6733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.239 ns/day, 7.409 hours/ns, 37.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.448 | 26.448 | 26.448 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059963 | 0.059963 | 0.059963 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14554 | 0.14554 | 0.14554 | 0.0 | 0.55 Other | | 0.01983 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58402e+06 ave 1.58402e+06 max 1.58402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584018 Ave neighs/atom = 396.005 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412681647977, Press = 0.0268782272262573 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -11225.617 -11225.617 -11389.118 -11389.118 316.30298 316.30298 66754.098 66754.098 248.25899 248.25899 102000 -11229.588 -11229.588 -11390.446 -11390.446 311.18931 311.18931 66789.685 66789.685 -217.3733 -217.3733 Loop time of 25.0514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.959 hours/ns, 39.918 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057433 | 0.057433 | 0.057433 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.56 Other | | 0.01874 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411223710997, Press = 0.015519052128962 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -11229.588 -11229.588 -11390.446 -11390.446 311.18931 311.18931 66789.685 66789.685 -217.3733 -217.3733 103000 -11224.038 -11224.038 -11386.203 -11386.203 313.71866 313.71866 66780.569 66780.569 45.854758 45.854758 Loop time of 25.8349 on 1 procs for 1000 steps with 4000 atoms Performance: 3.344 ns/day, 7.176 hours/ns, 38.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.614 | 25.614 | 25.614 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058534 | 0.058534 | 0.058534 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14295 | 0.14295 | 0.14295 | 0.0 | 0.55 Other | | 0.01932 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584676 Ave neighs/atom = 396.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407799140758, Press = 0.151881036513194 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -11224.038 -11224.038 -11386.203 -11386.203 313.71866 313.71866 66780.569 66780.569 45.854758 45.854758 104000 -11229.675 -11229.675 -11389.676 -11389.676 309.53312 309.53312 66751.197 66751.197 202.30943 202.30943 Loop time of 25.3611 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.045 hours/ns, 39.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.144 | 25.144 | 25.144 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057714 | 0.057714 | 0.057714 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14096 | 0.14096 | 0.14096 | 0.0 | 0.56 Other | | 0.0188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58491e+06 ave 1.58491e+06 max 1.58491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584908 Ave neighs/atom = 396.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40991293993, Press = 0.029074517425831 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -11229.675 -11229.675 -11389.676 -11389.676 309.53312 309.53312 66751.197 66751.197 202.30943 202.30943 105000 -11223.769 -11223.769 -11385.746 -11385.746 313.35701 313.35701 66818.267 66818.267 -328.90148 -328.90148 Loop time of 25.5171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.088 hours/ns, 39.189 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.297 | 25.297 | 25.297 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058222 | 0.058222 | 0.058222 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14216 | 0.14216 | 0.14216 | 0.0 | 0.56 Other | | 0.01917 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58595e+06 ave 1.58595e+06 max 1.58595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585952 Ave neighs/atom = 396.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398328808028, Press = 0.0147440480959651 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -11223.769 -11223.769 -11385.746 -11385.746 313.35701 313.35701 66818.267 66818.267 -328.90148 -328.90148 106000 -11230.153 -11230.153 -11389.973 -11389.973 309.18108 309.18108 66749.39 66749.39 228.59032 228.59032 Loop time of 25.4372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.066 hours/ns, 39.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.218 | 25.218 | 25.218 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058295 | 0.058295 | 0.058295 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14149 | 0.14149 | 0.14149 | 0.0 | 0.56 Other | | 0.01896 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583586 Ave neighs/atom = 395.897 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382860344596, Press = 0.256042687374169 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -11230.153 -11230.153 -11389.973 -11389.973 309.18108 309.18108 66749.39 66749.39 228.59032 228.59032 107000 -11225.523 -11225.523 -11387.706 -11387.706 313.75536 313.75536 66734.185 66734.185 500.39516 500.39516 Loop time of 25.605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.374 ns/day, 7.113 hours/ns, 39.055 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.386 | 25.386 | 25.386 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058211 | 0.058211 | 0.058211 | 0.0 | 0.23 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14145 | 0.14145 | 0.14145 | 0.0 | 0.55 Other | | 0.01906 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5856e+06 ave 1.5856e+06 max 1.5856e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585598 Ave neighs/atom = 396.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377299546467, Press = -0.152911417171373 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -11225.523 -11225.523 -11387.706 -11387.706 313.75536 313.75536 66734.185 66734.185 500.39516 500.39516 108000 -11228.482 -11228.482 -11386.614 -11386.614 305.91706 305.91706 66884.737 66884.737 -1139.5761 -1139.5761 Loop time of 25.6576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.367 ns/day, 7.127 hours/ns, 38.975 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.438 | 25.438 | 25.438 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058453 | 0.058453 | 0.058453 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.55 Other | | 0.01913 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58638e+06 ave 1.58638e+06 max 1.58638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586378 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.358226623975, Press = 0.0464019146252729 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -11228.482 -11228.482 -11386.614 -11386.614 305.91706 305.91706 66884.737 66884.737 -1139.5761 -1139.5761 109000 -11222.359 -11222.359 -11387.533 -11387.533 319.54127 319.54127 66719.607 66719.607 744.59623 744.59623 Loop time of 25.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 3.329 ns/day, 7.209 hours/ns, 38.534 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.73 | 25.73 | 25.73 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058667 | 0.058667 | 0.058667 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14319 | 0.14319 | 0.14319 | 0.0 | 0.55 Other | | 0.01932 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58081e+06 ave 1.58081e+06 max 1.58081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580810 Ave neighs/atom = 395.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.357236514138, Press = 0.382350525928186 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -11222.359 -11222.359 -11387.533 -11387.533 319.54127 319.54127 66719.607 66719.607 744.59623 744.59623 110000 -11223.868 -11223.868 -11386.894 -11386.894 315.38456 315.38456 66779.212 66779.212 80.623458 80.623458 Loop time of 24.5285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.522 ns/day, 6.813 hours/ns, 40.769 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.316 | 24.316 | 24.316 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056892 | 0.056892 | 0.056892 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.13724 | 0.13724 | 0.13724 | 0.0 | 0.56 Other | | 0.01835 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58705e+06 ave 1.58705e+06 max 1.58705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587054 Ave neighs/atom = 396.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.360032866556, Press = -0.123299332799239 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -11223.868 -11223.868 -11386.894 -11386.894 315.38456 315.38456 66779.212 66779.212 80.623458 80.623458 111000 -11226.86 -11226.86 -11389.037 -11389.037 313.74111 313.74111 66811.079 66811.079 -384.3341 -384.3341 Loop time of 24.8598 on 1 procs for 1000 steps with 4000 atoms Performance: 3.475 ns/day, 6.906 hours/ns, 40.226 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.646 | 24.646 | 24.646 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05677 | 0.05677 | 0.05677 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13881 | 0.13881 | 0.13881 | 0.0 | 0.56 Other | | 0.0186 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58509e+06 ave 1.58509e+06 max 1.58509e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585090 Ave neighs/atom = 396.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376431951312, Press = 0.103934080389216 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -11226.86 -11226.86 -11389.037 -11389.037 313.74111 313.74111 66811.079 66811.079 -384.3341 -384.3341 112000 -11227.189 -11227.189 -11389.135 -11389.135 313.29376 313.29376 66757.268 66757.268 219.48844 219.48844 Loop time of 25.2339 on 1 procs for 1000 steps with 4000 atoms Performance: 3.424 ns/day, 7.009 hours/ns, 39.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.017 | 25.017 | 25.017 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057606 | 0.057606 | 0.057606 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.56 Other | | 0.01882 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58379e+06 ave 1.58379e+06 max 1.58379e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583790 Ave neighs/atom = 395.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383645634441, Press = 0.127764057659444 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -11227.189 -11227.189 -11389.135 -11389.135 313.29376 313.29376 66757.268 66757.268 219.48844 219.48844 113000 -11228.871 -11228.871 -11390.081 -11390.081 311.87097 311.87097 66783.058 66783.058 -130.66448 -130.66448 Loop time of 25.3076 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.030 hours/ns, 39.514 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.09 | 25.09 | 25.09 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057768 | 0.057768 | 0.057768 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14089 | 0.14089 | 0.14089 | 0.0 | 0.56 Other | | 0.01893 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585638 Ave neighs/atom = 396.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392128907331, Press = -0.163971533607268 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -11228.871 -11228.871 -11390.081 -11390.081 311.87097 311.87097 66783.058 66783.058 -130.66448 -130.66448 114000 -11222.712 -11222.712 -11385.462 -11385.462 314.85073 314.85073 66877.826 66877.826 -956.55661 -956.55661 Loop time of 24.8799 on 1 procs for 1000 steps with 4000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.193 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.666 | 24.666 | 24.666 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05707 | 0.05707 | 0.05707 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 0.56 Other | | 0.01855 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58456e+06 ave 1.58456e+06 max 1.58456e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584558 Ave neighs/atom = 396.139 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395004398197, Press = 0.330692293670626 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -11222.712 -11222.712 -11385.462 -11385.462 314.85073 314.85073 66877.826 66877.826 -956.55661 -956.55661 115000 -11221.796 -11221.796 -11386.565 -11386.565 318.75661 318.75661 66669.857 66669.857 1329.4537 1329.4537 Loop time of 25.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 3.377 ns/day, 7.108 hours/ns, 39.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.368 | 25.368 | 25.368 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05818 | 0.05818 | 0.05818 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.143 | 0.143 | 0.143 | 0.0 | 0.56 Other | | 0.01907 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58177e+06 ave 1.58177e+06 max 1.58177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581774 Ave neighs/atom = 395.443 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397358557634, Press = 0.0911009284041356 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -11221.796 -11221.796 -11386.565 -11386.565 318.75661 318.75661 66669.857 66669.857 1329.4537 1329.4537 116000 -11228.588 -11228.588 -11386.933 -11386.933 306.32835 306.32835 66826.659 66826.659 -518.93691 -518.93691 Loop time of 24.1942 on 1 procs for 1000 steps with 4000 atoms Performance: 3.571 ns/day, 6.721 hours/ns, 41.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.984 | 23.984 | 23.984 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0563 | 0.0563 | 0.0563 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13598 | 0.13598 | 0.13598 | 0.0 | 0.56 Other | | 0.01832 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58893e+06 ave 1.58893e+06 max 1.58893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588934 Ave neighs/atom = 397.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409926621683, Press = -0.141350103353634 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -11228.588 -11228.588 -11386.933 -11386.933 306.32835 306.32835 66826.659 66826.659 -518.93691 -518.93691 117000 -11224.405 -11224.405 -11387.493 -11387.493 315.50393 315.50393 66784.587 66784.587 0.51950378 0.51950378 Loop time of 24.7877 on 1 procs for 1000 steps with 4000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.343 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.574 | 24.574 | 24.574 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056929 | 0.056929 | 0.056929 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1381 | 0.1381 | 0.1381 | 0.0 | 0.56 Other | | 0.01848 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58336e+06 ave 1.58336e+06 max 1.58336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583356 Ave neighs/atom = 395.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418822127465, Press = 0.251471858719872 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -11224.405 -11224.405 -11387.493 -11387.493 315.50393 315.50393 66784.587 66784.587 0.51950378 0.51950378 118000 -11226.474 -11226.474 -11388.037 -11388.037 312.55459 312.55459 66748.592 66748.592 354.33118 354.33118 Loop time of 24.8815 on 1 procs for 1000 steps with 4000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.191 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.668 | 24.668 | 24.668 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055943 | 0.055943 | 0.055943 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13845 | 0.13845 | 0.13845 | 0.0 | 0.56 Other | | 0.01858 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58436e+06 ave 1.58436e+06 max 1.58436e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584360 Ave neighs/atom = 396.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398940425006, Press = 0.00492179797309929 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -11226.474 -11226.474 -11388.037 -11388.037 312.55459 312.55459 66748.592 66748.592 354.33118 354.33118 119000 -11229.201 -11229.201 -11389.455 -11389.455 310.02389 310.02389 66774.677 66774.677 -32.964744 -32.964744 Loop time of 23.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 3.604 ns/day, 6.659 hours/ns, 41.716 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.766 | 23.766 | 23.766 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054681 | 0.054681 | 0.054681 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.56 Other | | 0.01762 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58588e+06 ave 1.58588e+06 max 1.58588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585876 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393292005377, Press = 0.0230725842280167 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -11229.201 -11229.201 -11389.455 -11389.455 310.02389 310.02389 66774.677 66774.677 -32.964744 -32.964744 120000 -11223.875 -11223.875 -11386.871 -11386.871 315.32632 315.32632 66780.83 66780.83 62.703939 62.703939 Loop time of 25.0302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.817 | 24.817 | 24.817 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056298 | 0.056298 | 0.056298 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.55 Other | | 0.01832 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58549e+06 ave 1.58549e+06 max 1.58549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585494 Ave neighs/atom = 396.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.405382140153, Press = 0.0621906038053216 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -11223.875 -11223.875 -11386.871 -11386.871 315.32632 315.32632 66780.83 66780.83 62.703939 62.703939 121000 -11227.664 -11227.664 -11389.713 -11389.713 313.49473 313.49473 66770.073 66770.073 41.444622 41.444622 Loop time of 24.4729 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.798 hours/ns, 40.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.264 | 24.264 | 24.264 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055304 | 0.055304 | 0.055304 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13568 | 0.13568 | 0.13568 | 0.0 | 0.55 Other | | 0.0178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400565848013, Press = 0.014010680672957 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -11227.664 -11227.664 -11389.713 -11389.713 313.49473 313.49473 66770.073 66770.073 41.444622 41.444622 122000 -11228.017 -11228.017 -11387.799 -11387.799 309.10857 309.10857 66798.711 66798.711 -245.54245 -245.54245 Loop time of 24.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.488 ns/day, 6.881 hours/ns, 40.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.561 | 24.561 | 24.561 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055815 | 0.055815 | 0.055815 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.56 Other | | 0.01832 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58548e+06 ave 1.58548e+06 max 1.58548e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585482 Ave neighs/atom = 396.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406679437206, Press = 0.0206525385833252 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -11228.017 -11228.017 -11387.799 -11387.799 309.10857 309.10857 66798.711 66798.711 -245.54245 -245.54245 123000 -11220.774 -11220.774 -11386.646 -11386.646 320.88982 320.88982 66768.251 66768.251 229.28401 229.28401 Loop time of 26.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 3.313 ns/day, 7.243 hours/ns, 38.350 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.857 | 25.857 | 25.857 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057603 | 0.057603 | 0.057603 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.55 Other | | 0.01899 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584120 Ave neighs/atom = 396.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421532227681, Press = 0.0370298177754769 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -11220.774 -11220.774 -11386.646 -11386.646 320.88982 320.88982 66768.251 66768.251 229.28401 229.28401 124000 -11226.149 -11226.149 -11389.525 -11389.525 316.0625 316.0625 66797.183 66797.183 -234.17858 -234.17858 Loop time of 23.9914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.601 ns/day, 6.664 hours/ns, 41.682 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.785 | 23.785 | 23.785 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054589 | 0.054589 | 0.054589 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.56 Other | | 0.01785 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58539e+06 ave 1.58539e+06 max 1.58539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585390 Ave neighs/atom = 396.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427711573109, Press = -0.130320937578093 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -11226.149 -11226.149 -11389.525 -11389.525 316.0625 316.0625 66797.183 66797.183 -234.17858 -234.17858 125000 -11220.758 -11220.758 -11385.435 -11385.435 318.57844 318.57844 66859.35 66859.35 -738.18474 -738.18474 Loop time of 25.4594 on 1 procs for 1000 steps with 4000 atoms Performance: 3.394 ns/day, 7.072 hours/ns, 39.278 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.243 | 25.243 | 25.243 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056614 | 0.056614 | 0.056614 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14066 | 0.14066 | 0.14066 | 0.0 | 0.55 Other | | 0.01871 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58386e+06 ave 1.58386e+06 max 1.58386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583860 Ave neighs/atom = 395.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.444615044736, Press = 0.264057308215112 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -11220.758 -11220.758 -11385.435 -11385.435 318.57844 318.57844 66859.35 66859.35 -738.18474 -738.18474 126000 -11222.886 -11222.886 -11387.478 -11387.478 318.41309 318.41309 66674.462 66674.462 1249.9528 1249.9528 Loop time of 24.2319 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.731 hours/ns, 41.268 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.023 | 24.023 | 24.023 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055275 | 0.055275 | 0.055275 | 0.0 | 0.23 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13515 | 0.13515 | 0.13515 | 0.0 | 0.56 Other | | 0.01795 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58259e+06 ave 1.58259e+06 max 1.58259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582592 Ave neighs/atom = 395.648 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442505226303, Press = 0.0425515214491554 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -11222.886 -11222.886 -11387.478 -11387.478 318.41309 318.41309 66674.462 66674.462 1249.9528 1249.9528 127000 -11230.057 -11230.057 -11391.532 -11391.532 312.38379 312.38379 66819.765 66819.765 -603.4311 -603.4311 Loop time of 24.1524 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.709 hours/ns, 41.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.945 | 23.945 | 23.945 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054925 | 0.054925 | 0.054925 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.56 Other | | 0.0179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5885e+06 ave 1.5885e+06 max 1.5885e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588500 Ave neighs/atom = 397.125 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.443943927938, Press = -0.170005381021076 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -11230.057 -11230.057 -11391.532 -11391.532 312.38379 312.38379 66819.765 66819.765 -603.4311 -603.4311 128000 -11223.111 -11223.111 -11388.785 -11388.785 320.50658 320.50658 66790.19 66790.19 -74.21985 -74.21985 Loop time of 24.3022 on 1 procs for 1000 steps with 4000 atoms Performance: 3.555 ns/day, 6.751 hours/ns, 41.149 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.093 | 24.093 | 24.093 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0552 | 0.0552 | 0.0552 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.56 Other | | 0.01817 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58354e+06 ave 1.58354e+06 max 1.58354e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583542 Ave neighs/atom = 395.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441544881284, Press = 0.0971569121010646 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -11223.111 -11223.111 -11388.785 -11388.785 320.50658 320.50658 66790.19 66790.19 -74.21985 -74.21985 129000 -11225.789 -11225.789 -11384.944 -11384.944 307.89557 307.89557 66767.621 66767.621 202.01007 202.01007 Loop time of 25.1227 on 1 procs for 1000 steps with 4000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.91 | 24.91 | 24.91 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055986 | 0.055986 | 0.055986 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13869 | 0.13869 | 0.13869 | 0.0 | 0.55 Other | | 0.01848 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58453e+06 ave 1.58453e+06 max 1.58453e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584532 Ave neighs/atom = 396.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435174921402, Press = -0.00851290302378726 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -11225.789 -11225.789 -11384.944 -11384.944 307.89557 307.89557 66767.621 66767.621 202.01007 202.01007 130000 -11228.942 -11228.942 -11392.425 -11392.425 316.27027 316.27027 66799.874 66799.874 -385.09014 -385.09014 Loop time of 25.9314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.332 ns/day, 7.203 hours/ns, 38.563 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.713 | 25.713 | 25.713 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057659 | 0.057659 | 0.057659 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14197 | 0.14197 | 0.14197 | 0.0 | 0.55 Other | | 0.01901 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58511e+06 ave 1.58511e+06 max 1.58511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585110 Ave neighs/atom = 396.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434731628299, Press = -0.00137164317499191 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -11228.942 -11228.942 -11392.425 -11392.425 316.27027 316.27027 66799.874 66799.874 -385.09014 -385.09014 131000 -11230.244 -11230.244 -11391.774 -11391.774 312.49007 312.49007 66751.331 66751.331 151.39652 151.39652 Loop time of 25.813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.347 ns/day, 7.170 hours/ns, 38.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.595 | 25.595 | 25.595 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057406 | 0.057406 | 0.057406 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14135 | 0.14135 | 0.14135 | 0.0 | 0.55 Other | | 0.0189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58429e+06 ave 1.58429e+06 max 1.58429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584292 Ave neighs/atom = 396.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429613375889, Press = 0.1295973694183 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -11230.244 -11230.244 -11391.774 -11391.774 312.49007 312.49007 66751.331 66751.331 151.39652 151.39652 132000 -11226.511 -11226.511 -11388.936 -11388.936 314.22183 314.22183 66732.426 66732.426 483.87612 483.87612 Loop time of 24.6711 on 1 procs for 1000 steps with 4000 atoms Performance: 3.502 ns/day, 6.853 hours/ns, 40.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.461 | 24.461 | 24.461 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055376 | 0.055376 | 0.055376 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13687 | 0.13687 | 0.13687 | 0.0 | 0.55 Other | | 0.01825 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5857e+06 ave 1.5857e+06 max 1.5857e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585704 Ave neighs/atom = 396.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.416973638854, Press = -0.21317060696313 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -11226.511 -11226.511 -11388.936 -11388.936 314.22183 314.22183 66732.426 66732.426 483.87612 483.87612 133000 -11223.577 -11223.577 -11382.69 -11382.69 307.81575 307.81575 66878.064 66878.064 -883.58466 -883.58466 Loop time of 24.3465 on 1 procs for 1000 steps with 4000 atoms Performance: 3.549 ns/day, 6.763 hours/ns, 41.074 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054978 | 0.054978 | 0.054978 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13567 | 0.13567 | 0.13567 | 0.0 | 0.56 Other | | 0.01781 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5868e+06 ave 1.5868e+06 max 1.5868e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586800 Ave neighs/atom = 396.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414022292131, Press = 0.0409717499522121 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -11223.577 -11223.577 -11382.69 -11382.69 307.81575 307.81575 66878.064 66878.064 -883.58466 -883.58466 134000 -11229.703 -11229.703 -11392.102 -11392.102 314.17151 314.17151 66698.62 66698.62 719.06099 719.06099 Loop time of 25.0683 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056258 | 0.056258 | 0.056258 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.55 Other | | 0.01853 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58251e+06 ave 1.58251e+06 max 1.58251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582506 Ave neighs/atom = 395.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407618020158, Press = 0.219039463177549 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -11229.703 -11229.703 -11392.102 -11392.102 314.17151 314.17151 66698.62 66698.62 719.06099 719.06099 135000 -11223.845 -11223.845 -11386.813 -11386.813 315.27158 315.27158 66780.388 66780.388 60.168721 60.168721 Loop time of 25.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 3.440 ns/day, 6.978 hours/ns, 39.809 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.906 | 24.906 | 24.906 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056486 | 0.056486 | 0.056486 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.139 | 0.139 | 0.139 | 0.0 | 0.55 Other | | 0.01828 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58732e+06 ave 1.58732e+06 max 1.58732e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587316 Ave neighs/atom = 396.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404705361686, Press = -0.203104819128243 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -11223.845 -11223.845 -11386.813 -11386.813 315.27158 315.27158 66780.388 66780.388 60.168721 60.168721 136000 -11223.507 -11223.507 -11387.784 -11387.784 317.80623 317.80623 66815.464 66815.464 -354.8816 -354.8816 Loop time of 24.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 3.478 ns/day, 6.901 hours/ns, 40.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.63 | 24.63 | 24.63 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055796 | 0.055796 | 0.055796 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13793 | 0.13793 | 0.13793 | 0.0 | 0.56 Other | | 0.01824 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58422e+06 ave 1.58422e+06 max 1.58422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584218 Ave neighs/atom = 396.055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400024447464, Press = 0.0774046532218027 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -11223.507 -11223.507 -11387.784 -11387.784 317.80623 317.80623 66815.464 66815.464 -354.8816 -354.8816 137000 -11226.782 -11226.782 -11389.375 -11389.375 314.5475 314.5475 66749.004 66749.004 306.00262 306.00262 Loop time of 26.2091 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.280 hours/ns, 38.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.989 | 25.989 | 25.989 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057812 | 0.057812 | 0.057812 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14334 | 0.14334 | 0.14334 | 0.0 | 0.55 Other | | 0.01912 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58344e+06 ave 1.58344e+06 max 1.58344e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583444 Ave neighs/atom = 395.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412715262845, Press = -0.00126259735953363 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -11226.782 -11226.782 -11389.375 -11389.375 314.5475 314.5475 66749.004 66749.004 306.00262 306.00262 138000 -11220.156 -11220.156 -11384.844 -11384.844 318.59935 318.59935 66817.221 66817.221 -228.89486 -228.89486 Loop time of 24.2077 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.724 hours/ns, 41.309 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24 | 24 | 24 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055092 | 0.055092 | 0.055092 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.56 Other | | 0.01784 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58528e+06 ave 1.58528e+06 max 1.58528e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585276 Ave neighs/atom = 396.319 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414660242848, Press = -0.075872831320074 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -11220.156 -11220.156 -11384.844 -11384.844 318.59935 318.59935 66817.221 66817.221 -228.89486 -228.89486 139000 -11228.077 -11228.077 -11391.645 -11391.645 316.43515 316.43515 66801.123 66801.123 -341.88176 -341.88176 Loop time of 25.2124 on 1 procs for 1000 steps with 4000 atoms Performance: 3.427 ns/day, 7.003 hours/ns, 39.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.998 | 24.998 | 24.998 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056656 | 0.056656 | 0.056656 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.139 | 0.139 | 0.139 | 0.0 | 0.55 Other | | 0.01862 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58363e+06 ave 1.58363e+06 max 1.58363e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583628 Ave neighs/atom = 395.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427177917273, Press = 0.242494495865393 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -11228.077 -11228.077 -11391.645 -11391.645 316.43515 316.43515 66801.123 66801.123 -341.88176 -341.88176 140000 -11221.87 -11221.87 -11385.169 -11385.169 315.91465 315.91465 66681.115 66681.115 1229.3402 1229.3402 Loop time of 24.1333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.580 ns/day, 6.704 hours/ns, 41.437 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.927 | 23.927 | 23.927 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054464 | 0.054464 | 0.054464 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.56 Other | | 0.01783 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58353e+06 ave 1.58353e+06 max 1.58353e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583526 Ave neighs/atom = 395.882 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.427101130182, Press = -0.128033882366381 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -11221.87 -11221.87 -11385.169 -11385.169 315.91465 315.91465 66681.115 66681.115 1229.3402 1229.3402 141000 -11224.961 -11224.961 -11383.128 -11383.128 305.98456 305.98456 66873.725 66873.725 -880.17594 -880.17594 Loop time of 23.6746 on 1 procs for 1000 steps with 4000 atoms Performance: 3.649 ns/day, 6.576 hours/ns, 42.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.47 | 23.47 | 23.47 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054246 | 0.054246 | 0.054246 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.56 Other | | 0.01756 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58847e+06 ave 1.58847e+06 max 1.58847e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588466 Ave neighs/atom = 397.116 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.430528401737, Press = -0.146920096243328 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -11224.961 -11224.961 -11383.128 -11383.128 305.98456 305.98456 66873.725 66873.725 -880.17594 -880.17594 142000 -11230.477 -11230.477 -11388.999 -11388.999 306.67132 306.67132 66747.508 66747.508 246.68472 246.68472 Loop time of 24.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.806 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.296 | 24.296 | 24.296 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055757 | 0.055757 | 0.055757 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13615 | 0.13615 | 0.13615 | 0.0 | 0.56 Other | | 0.01809 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58209e+06 ave 1.58209e+06 max 1.58209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582088 Ave neighs/atom = 395.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424704330104, Press = 0.150216811749091 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -11230.477 -11230.477 -11388.999 -11388.999 306.67132 306.67132 66747.508 66747.508 246.68472 246.68472 143000 -11225.467 -11225.467 -11389.799 -11389.799 317.91065 317.91065 66768.224 66768.224 100.82262 100.82262 Loop time of 25.4014 on 1 procs for 1000 steps with 4000 atoms Performance: 3.401 ns/day, 7.056 hours/ns, 39.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.186 | 25.186 | 25.186 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05679 | 0.05679 | 0.05679 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14038 | 0.14038 | 0.14038 | 0.0 | 0.55 Other | | 0.01865 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58617e+06 ave 1.58617e+06 max 1.58617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586170 Ave neighs/atom = 396.543 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406958415063, Press = -0.0817371843193604 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -11225.467 -11225.467 -11389.799 -11389.799 317.91065 317.91065 66768.224 66768.224 100.82262 100.82262 144000 -11228.625 -11228.625 -11389.826 -11389.826 311.85349 311.85349 66787.443 66787.443 -157.16558 -157.16558 Loop time of 24.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.732 | 24.732 | 24.732 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056156 | 0.056156 | 0.056156 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13809 | 0.13809 | 0.13809 | 0.0 | 0.55 Other | | 0.01845 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58525e+06 ave 1.58525e+06 max 1.58525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585254 Ave neighs/atom = 396.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.404894363978, Press = -0.00522124938823357 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -11228.625 -11228.625 -11389.826 -11389.826 311.85349 311.85349 66787.443 66787.443 -157.16558 -157.16558 145000 -11225.898 -11225.898 -11387.555 -11387.555 312.73596 312.73596 66777.632 66777.632 22.780191 22.780191 Loop time of 24.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 3.474 ns/day, 6.909 hours/ns, 40.206 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.66 | 24.66 | 24.66 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055949 | 0.055949 | 0.055949 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.55 Other | | 0.01817 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58395e+06 ave 1.58395e+06 max 1.58395e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583948 Ave neighs/atom = 395.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39017531436, Press = 0.0106555596973764 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -11225.898 -11225.898 -11387.555 -11387.555 312.73596 312.73596 66777.632 66777.632 22.780191 22.780191 146000 -11226.096 -11226.096 -11390.699 -11390.699 318.43522 318.43522 66782.724 66782.724 -97.334346 -97.334346 Loop time of 26.0365 on 1 procs for 1000 steps with 4000 atoms Performance: 3.318 ns/day, 7.232 hours/ns, 38.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.818 | 25.818 | 25.818 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057389 | 0.057389 | 0.057389 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14222 | 0.14222 | 0.14222 | 0.0 | 0.55 Other | | 0.019 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584330 Ave neighs/atom = 396.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395198712273, Press = -0.0490189545650141 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -11226.096 -11226.096 -11390.699 -11390.699 318.43522 318.43522 66782.724 66782.724 -97.334346 -97.334346 147000 -11219.414 -11219.414 -11386.803 -11386.803 323.82388 323.82388 66808.163 66808.163 -158.79967 -158.79967 Loop time of 24.7054 on 1 procs for 1000 steps with 4000 atoms Performance: 3.497 ns/day, 6.863 hours/ns, 40.477 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.494 | 24.494 | 24.494 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055699 | 0.055699 | 0.055699 | 0.0 | 0.23 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13756 | 0.13756 | 0.13756 | 0.0 | 0.56 Other | | 0.01821 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58443e+06 ave 1.58443e+06 max 1.58443e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584434 Ave neighs/atom = 396.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403441104647, Press = 0.0233391747359205 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -11219.414 -11219.414 -11386.803 -11386.803 323.82388 323.82388 66808.163 66808.163 -158.79967 -158.79967 148000 -11229.031 -11229.031 -11389.844 -11389.844 311.10334 311.10334 66759.674 66759.674 145.57195 145.57195 Loop time of 25.1707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.433 ns/day, 6.992 hours/ns, 39.729 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.957 | 24.957 | 24.957 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056455 | 0.056455 | 0.056455 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.139 | 0.139 | 0.139 | 0.0 | 0.55 Other | | 0.01856 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58373e+06 ave 1.58373e+06 max 1.58373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583734 Ave neighs/atom = 395.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40461584097, Press = -0.085976439543322 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -11229.031 -11229.031 -11389.844 -11389.844 311.10334 311.10334 66759.674 66759.674 145.57195 145.57195 149000 -11228.715 -11228.715 -11389.054 -11389.054 310.18541 310.18541 66816.216 66816.216 -449.5886 -449.5886 Loop time of 24.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.808 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.294 | 24.294 | 24.294 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055633 | 0.055633 | 0.055633 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13731 | 0.13731 | 0.13731 | 0.0 | 0.56 Other | | 0.01815 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58477e+06 ave 1.58477e+06 max 1.58477e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584770 Ave neighs/atom = 396.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.406288270244, Press = -0.011756331011292 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -11228.715 -11228.715 -11389.054 -11389.054 310.18541 310.18541 66816.216 66816.216 -449.5886 -449.5886 150000 -11224.18 -11224.18 -11386.151 -11386.151 313.34346 313.34346 66727.978 66727.978 657.21121 657.21121 Loop time of 25.5235 on 1 procs for 1000 steps with 4000 atoms Performance: 3.385 ns/day, 7.090 hours/ns, 39.180 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.306 | 25.306 | 25.306 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14051 | 0.14051 | 0.14051 | 0.0 | 0.55 Other | | 0.01888 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5835e+06 ave 1.5835e+06 max 1.5835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583496 Ave neighs/atom = 395.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402816959416, Press = 0.116927377818046 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -11224.18 -11224.18 -11386.151 -11386.151 313.34346 313.34346 66727.978 66727.978 657.21121 657.21121 151000 -11226.511 -11226.511 -11388.942 -11388.942 314.23289 314.23289 66785.49 66785.49 -96.237048 -96.237048 Loop time of 24.3461 on 1 procs for 1000 steps with 4000 atoms Performance: 3.549 ns/day, 6.763 hours/ns, 41.074 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.137 | 24.137 | 24.137 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055037 | 0.055037 | 0.055037 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13585 | 0.13585 | 0.13585 | 0.0 | 0.56 Other | | 0.01819 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58639e+06 ave 1.58639e+06 max 1.58639e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586392 Ave neighs/atom = 396.598 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.414266086123, Press = -0.284819351649591 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -11226.511 -11226.511 -11388.942 -11388.942 314.23289 314.23289 66785.49 66785.49 -96.237048 -96.237048 152000 -11222.368 -11222.368 -11384.791 -11384.791 314.2189 314.2189 66862.748 66862.748 -789.61117 -789.61117 Loop time of 24.241 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.734 hours/ns, 41.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.032 | 24.032 | 24.032 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056031 | 0.056031 | 0.056031 | 0.0 | 0.23 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.13465 | 0.13465 | 0.13465 | 0.0 | 0.56 Other | | 0.01787 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58446e+06 ave 1.58446e+06 max 1.58446e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584458 Ave neighs/atom = 396.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419207458878, Press = 0.131493293329715 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -11222.368 -11222.368 -11384.791 -11384.791 314.2189 314.2189 66862.748 66862.748 -789.61117 -789.61117 153000 -11225.911 -11225.911 -11387.283 -11387.283 312.18462 312.18462 66690.244 66690.244 985.8381 985.8381 Loop time of 24.083 on 1 procs for 1000 steps with 4000 atoms Performance: 3.588 ns/day, 6.690 hours/ns, 41.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.876 | 23.876 | 23.876 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054819 | 0.054819 | 0.054819 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13404 | 0.13404 | 0.13404 | 0.0 | 0.56 Other | | 0.01771 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58191e+06 ave 1.58191e+06 max 1.58191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581912 Ave neighs/atom = 395.478 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415608119089, Press = -0.00975140785184735 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -11225.911 -11225.911 -11387.283 -11387.283 312.18462 312.18462 66690.244 66690.244 985.8381 985.8381 154000 -11227.575 -11227.575 -11389.7 -11389.7 313.64173 313.64173 66814.249 66814.249 -441.7365 -441.7365 Loop time of 24.6769 on 1 procs for 1000 steps with 4000 atoms Performance: 3.501 ns/day, 6.855 hours/ns, 40.524 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.466 | 24.466 | 24.466 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05592 | 0.05592 | 0.05592 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13696 | 0.13696 | 0.13696 | 0.0 | 0.55 Other | | 0.01827 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58806e+06 ave 1.58806e+06 max 1.58806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588056 Ave neighs/atom = 397.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417320437358, Press = -0.155333831490648 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -11227.575 -11227.575 -11389.7 -11389.7 313.64173 313.64173 66814.249 66814.249 -441.7365 -441.7365 155000 -11219.659 -11219.659 -11385.929 -11385.929 321.66121 321.66121 66815.034 66815.034 -233.61993 -233.61993 Loop time of 24.5858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.514 ns/day, 6.829 hours/ns, 40.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.375 | 24.375 | 24.375 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055812 | 0.055812 | 0.055812 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13638 | 0.13638 | 0.13638 | 0.0 | 0.55 Other | | 0.01819 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58335e+06 ave 1.58335e+06 max 1.58335e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583346 Ave neighs/atom = 395.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426934726376, Press = 0.0319143625217293 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -11219.659 -11219.659 -11385.929 -11385.929 321.66121 321.66121 66815.034 66815.034 -233.61993 -233.61993 156000 -11227.16 -11227.16 -11387.411 -11387.411 310.01798 310.01798 66756.848 66756.848 271.77235 271.77235 Loop time of 25.1852 on 1 procs for 1000 steps with 4000 atoms Performance: 3.431 ns/day, 6.996 hours/ns, 39.706 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.97 | 24.97 | 24.97 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056458 | 0.056458 | 0.056458 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.14072 | 0.14072 | 0.14072 | 0.0 | 0.56 Other | | 0.01836 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58349e+06 ave 1.58349e+06 max 1.58349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583490 Ave neighs/atom = 395.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429884174875, Press = -0.0696080661864085 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -11227.16 -11227.16 -11387.411 -11387.411 310.01798 310.01798 66756.848 66756.848 271.77235 271.77235 157000 -11224.01 -11224.01 -11385.193 -11385.193 311.81906 311.81906 66822.682 66822.682 -357.05339 -357.05339 Loop time of 24.3487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.548 ns/day, 6.764 hours/ns, 41.070 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.14 | 24.14 | 24.14 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054874 | 0.054874 | 0.054874 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13549 | 0.13549 | 0.13549 | 0.0 | 0.56 Other | | 0.01793 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585068 Ave neighs/atom = 396.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423478851803, Press = -0.099946636080729 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -11224.01 -11224.01 -11385.193 -11385.193 311.81906 311.81906 66822.682 66822.682 -357.05339 -357.05339 158000 -11231.944 -11231.944 -11389.459 -11389.459 304.72328 304.72328 66727.584 66727.584 436.88748 436.88748 Loop time of 24.9695 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.936 hours/ns, 40.049 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.757 | 24.757 | 24.757 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056121 | 0.056121 | 0.056121 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 0.55 Other | | 0.01853 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58325e+06 ave 1.58325e+06 max 1.58325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583252 Ave neighs/atom = 395.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409353830755, Press = 0.142429225739705 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -11231.944 -11231.944 -11389.459 -11389.459 304.72328 304.72328 66727.584 66727.584 436.88748 436.88748 159000 -11224.536 -11224.536 -11388.641 -11388.641 317.4735 317.4735 66736.234 66736.234 486.0633 486.0633 Loop time of 25.429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.064 hours/ns, 39.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.213 | 25.213 | 25.213 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057723 | 0.057723 | 0.057723 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1399 | 0.1399 | 0.1399 | 0.0 | 0.55 Other | | 0.01867 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586320 Ave neighs/atom = 396.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397791996767, Press = -0.275880503638338 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -11224.536 -11224.536 -11388.641 -11388.641 317.4735 317.4735 66736.234 66736.234 486.0633 486.0633 160000 -11230.096 -11230.096 -11388.398 -11388.398 306.24639 306.24639 66866.13 66866.13 -1020.8691 -1020.8691 Loop time of 26.5328 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.370 hours/ns, 37.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.311 | 26.311 | 26.311 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058368 | 0.058368 | 0.058368 | 0.0 | 0.22 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14364 | 0.14364 | 0.14364 | 0.0 | 0.54 Other | | 0.01932 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586484 Ave neighs/atom = 396.621 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385457750753, Press = -0.018223147413307 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -11230.096 -11230.096 -11388.398 -11388.398 306.24639 306.24639 66866.13 66866.13 -1020.8691 -1020.8691 161000 -11224.875 -11224.875 -11386.223 -11386.223 312.13918 312.13918 66717.302 66717.302 754.38415 754.38415 Loop time of 25.2219 on 1 procs for 1000 steps with 4000 atoms Performance: 3.426 ns/day, 7.006 hours/ns, 39.648 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.008 | 25.008 | 25.008 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05675 | 0.05675 | 0.05675 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 0.55 Other | | 0.01853 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58153e+06 ave 1.58153e+06 max 1.58153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581526 Ave neighs/atom = 395.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.38416464716, Press = 0.0664038058512627 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -11224.875 -11224.875 -11386.223 -11386.223 312.13918 312.13918 66717.302 66717.302 754.38415 754.38415 162000 -11229.392 -11229.392 -11387.14 -11387.14 305.17387 305.17387 66773.509 66773.509 45.780482 45.780482 Loop time of 24.6561 on 1 procs for 1000 steps with 4000 atoms Performance: 3.504 ns/day, 6.849 hours/ns, 40.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.446 | 24.446 | 24.446 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055786 | 0.055786 | 0.055786 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13638 | 0.13638 | 0.13638 | 0.0 | 0.55 Other | | 0.01809 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58714e+06 ave 1.58714e+06 max 1.58714e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587144 Ave neighs/atom = 396.786 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.379220721264, Press = -0.114410101422602 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -11229.392 -11229.392 -11387.14 -11387.14 305.17387 305.17387 66773.509 66773.509 45.780482 45.780482 163000 -11223.687 -11223.687 -11389.535 -11389.535 320.84413 320.84413 66810.386 66810.386 -346.09436 -346.09436 Loop time of 23.9648 on 1 procs for 1000 steps with 4000 atoms Performance: 3.605 ns/day, 6.657 hours/ns, 41.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.759 | 23.759 | 23.759 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054636 | 0.054636 | 0.054636 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.56 Other | | 0.01778 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58537e+06 ave 1.58537e+06 max 1.58537e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585368 Ave neighs/atom = 396.342 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384934355911, Press = 0.0119714204107769 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -11223.687 -11223.687 -11389.535 -11389.535 320.84413 320.84413 66810.386 66810.386 -346.09436 -346.09436 164000 -11219.398 -11219.398 -11386.134 -11386.134 322.56253 322.56253 66756.162 66756.162 418.40871 418.40871 Loop time of 24.39 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.775 hours/ns, 41.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.181 | 24.181 | 24.181 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054903 | 0.054903 | 0.054903 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.56 Other | | 0.01797 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58392e+06 ave 1.58392e+06 max 1.58392e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583916 Ave neighs/atom = 395.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.383538476374, Press = 0.00512759287669429 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -11219.398 -11219.398 -11386.134 -11386.134 322.56253 322.56253 66756.162 66756.162 418.40871 418.40871 165000 -11227.434 -11227.434 -11388.675 -11388.675 311.93171 311.93171 66820.269 66820.269 -507.24327 -507.24327 Loop time of 24.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.505 ns/day, 6.848 hours/ns, 40.562 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.443 | 24.443 | 24.443 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055651 | 0.055651 | 0.055651 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13659 | 0.13659 | 0.13659 | 0.0 | 0.55 Other | | 0.01803 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58574e+06 ave 1.58574e+06 max 1.58574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585738 Ave neighs/atom = 396.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39198750324, Press = -0.290798055139554 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -11227.434 -11227.434 -11388.675 -11388.675 311.93171 311.93171 66820.269 66820.269 -507.24327 -507.24327 166000 -11221.06 -11221.06 -11385.644 -11385.644 318.39987 318.39987 66855.061 66855.061 -677.81568 -677.81568 Loop time of 24.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.524 ns/day, 6.811 hours/ns, 40.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.311 | 24.311 | 24.311 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055418 | 0.055418 | 0.055418 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13622 | 0.13622 | 0.13622 | 0.0 | 0.56 Other | | 0.01809 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58321e+06 ave 1.58321e+06 max 1.58321e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583210 Ave neighs/atom = 395.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403501604986, Press = 0.255558542809789 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -11221.06 -11221.06 -11385.644 -11385.644 318.39987 318.39987 66855.061 66855.061 -677.81568 -677.81568 167000 -11226.451 -11226.451 -11389.345 -11389.345 315.12909 315.12909 66688.645 66688.645 953.79054 953.79054 Loop time of 23.6955 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.202 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.49 | 23.49 | 23.49 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054454 | 0.054454 | 0.054454 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13412 | 0.13412 | 0.13412 | 0.0 | 0.57 Other | | 0.01739 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58197e+06 ave 1.58197e+06 max 1.58197e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581972 Ave neighs/atom = 395.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40732552169, Press = -0.0905671844603805 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -11226.451 -11226.451 -11389.345 -11389.345 315.12909 315.12909 66688.645 66688.645 953.79054 953.79054 168000 -11223.274 -11223.274 -11385.771 -11385.771 314.36194 314.36194 66840.9 66840.9 -551.38608 -551.38608 Loop time of 25.4249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.062 hours/ns, 39.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.21 | 25.21 | 25.21 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056754 | 0.056754 | 0.056754 | 0.0 | 0.22 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.13963 | 0.13963 | 0.13963 | 0.0 | 0.55 Other | | 0.01869 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58786e+06 ave 1.58786e+06 max 1.58786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587860 Ave neighs/atom = 396.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419100856251, Press = -0.131995741787529 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -11223.274 -11223.274 -11385.771 -11385.771 314.36194 314.36194 66840.9 66840.9 -551.38608 -551.38608 169000 -11223.084 -11223.084 -11385.609 -11385.609 314.4166 314.4166 66778.024 66778.024 131.1182 131.1182 Loop time of 25.4294 on 1 procs for 1000 steps with 4000 atoms Performance: 3.398 ns/day, 7.064 hours/ns, 39.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.214 | 25.214 | 25.214 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056744 | 0.056744 | 0.056744 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.55 Other | | 0.01876 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58304e+06 ave 1.58304e+06 max 1.58304e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583040 Ave neighs/atom = 395.76 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.419065591794, Press = 0.100828839137753 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -11223.084 -11223.084 -11385.609 -11385.609 314.4166 314.4166 66778.024 66778.024 131.1182 131.1182 170000 -11227.351 -11227.351 -11390.678 -11390.678 315.96833 315.96833 66748.191 66748.191 254.23638 254.23638 Loop time of 25.0495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.836 | 24.836 | 24.836 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056468 | 0.056468 | 0.056468 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13831 | 0.13831 | 0.13831 | 0.0 | 0.55 Other | | 0.01845 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58483e+06 ave 1.58483e+06 max 1.58483e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584826 Ave neighs/atom = 396.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407329253926, Press = -0.139487464170818 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -11227.351 -11227.351 -11390.678 -11390.678 315.96833 315.96833 66748.191 66748.191 254.23638 254.23638 171000 -11229.653 -11229.653 -11388.456 -11388.456 307.21363 307.21363 66834.116 66834.116 -683.44441 -683.44441 Loop time of 26.5498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.254 ns/day, 7.375 hours/ns, 37.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.328 | 26.328 | 26.328 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058097 | 0.058097 | 0.058097 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14408 | 0.14408 | 0.14408 | 0.0 | 0.54 Other | | 0.01929 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58523e+06 ave 1.58523e+06 max 1.58523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585230 Ave neighs/atom = 396.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40026627283, Press = -0.0532931454567053 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -11229.653 -11229.653 -11388.456 -11388.456 307.21363 307.21363 66834.116 66834.116 -683.44441 -683.44441 172000 -11226.334 -11226.334 -11390.183 -11390.183 316.97741 316.97741 66699.494 66699.494 818.50671 818.50671 Loop time of 24 on 1 procs for 1000 steps with 4000 atoms Performance: 3.600 ns/day, 6.667 hours/ns, 41.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.793 | 23.793 | 23.793 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054668 | 0.054668 | 0.054668 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13401 | 0.13401 | 0.13401 | 0.0 | 0.56 Other | | 0.01783 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58268e+06 ave 1.58268e+06 max 1.58268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582684 Ave neighs/atom = 395.671 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408530279104, Press = 0.211283623639084 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -11226.334 -11226.334 -11390.183 -11390.183 316.97741 316.97741 66699.494 66699.494 818.50671 818.50671 173000 -11224.877 -11224.877 -11385.947 -11385.947 311.60099 311.60099 66748.837 66748.837 410.51417 410.51417 Loop time of 25.0826 on 1 procs for 1000 steps with 4000 atoms Performance: 3.445 ns/day, 6.967 hours/ns, 39.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.87 | 24.87 | 24.87 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056098 | 0.056098 | 0.056098 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13806 | 0.13806 | 0.13806 | 0.0 | 0.55 Other | | 0.01837 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5875e+06 ave 1.5875e+06 max 1.5875e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587496 Ave neighs/atom = 396.874 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41248655183, Press = -0.306798382642769 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -11224.877 -11224.877 -11385.947 -11385.947 311.60099 311.60099 66748.837 66748.837 410.51417 410.51417 174000 -11226.841 -11226.841 -11388.491 -11388.491 312.72276 312.72276 66820.63 66820.63 -483.98751 -483.98751 Loop time of 24.9845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.458 ns/day, 6.940 hours/ns, 40.025 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.77 | 24.77 | 24.77 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057833 | 0.057833 | 0.057833 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.55 Other | | 0.01844 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585938 Ave neighs/atom = 396.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423324530845, Press = 0.027469156237773 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -11226.841 -11226.841 -11388.491 -11388.491 312.72276 312.72276 66820.63 66820.63 -483.98751 -483.98751 175000 -11222.74 -11222.74 -11386.37 -11386.37 316.55323 316.55323 66762.08 66762.08 282.49044 282.49044 Loop time of 24.7303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.494 ns/day, 6.870 hours/ns, 40.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.518 | 24.518 | 24.518 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05684 | 0.05684 | 0.05684 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13708 | 0.13708 | 0.13708 | 0.0 | 0.55 Other | | 0.01816 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58309e+06 ave 1.58309e+06 max 1.58309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583088 Ave neighs/atom = 395.772 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42085759317, Press = -0.0180388085753451 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -11222.74 -11222.74 -11386.37 -11386.37 316.55323 316.55323 66762.08 66762.08 282.49044 282.49044 176000 -11226.295 -11226.295 -11388.542 -11388.542 313.8781 313.8781 66797.809 66797.809 -226.82229 -226.82229 Loop time of 25.2383 on 1 procs for 1000 steps with 4000 atoms Performance: 3.423 ns/day, 7.011 hours/ns, 39.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.024 | 25.024 | 25.024 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056255 | 0.056255 | 0.056255 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13946 | 0.13946 | 0.13946 | 0.0 | 0.55 Other | | 0.01843 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58554e+06 ave 1.58554e+06 max 1.58554e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585536 Ave neighs/atom = 396.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418520948295, Press = -0.10340201529067 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -11226.295 -11226.295 -11388.542 -11388.542 313.8781 313.8781 66797.809 66797.809 -226.82229 -226.82229 177000 -11228.757 -11228.757 -11387.842 -11387.842 307.75976 307.75976 66783.059 66783.059 -54.013264 -54.013264 Loop time of 25.7087 on 1 procs for 1000 steps with 4000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.493 | 25.493 | 25.493 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056798 | 0.056798 | 0.056798 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14053 | 0.14053 | 0.14053 | 0.0 | 0.55 Other | | 0.01872 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58428e+06 ave 1.58428e+06 max 1.58428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584278 Ave neighs/atom = 396.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4166148608, Press = 0.0184858199937694 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -11228.757 -11228.757 -11387.842 -11387.842 307.75976 307.75976 66783.059 66783.059 -54.013264 -54.013264 178000 -11222.738 -11222.738 -11386.179 -11386.179 316.18778 316.18778 66740.712 66740.712 537.53384 537.53384 Loop time of 24.9639 on 1 procs for 1000 steps with 4000 atoms Performance: 3.461 ns/day, 6.934 hours/ns, 40.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.751 | 24.751 | 24.751 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056075 | 0.056075 | 0.056075 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13896 | 0.13896 | 0.13896 | 0.0 | 0.56 Other | | 0.01817 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58445e+06 ave 1.58445e+06 max 1.58445e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584448 Ave neighs/atom = 396.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409355147041, Press = -0.0794268409877495 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -11222.738 -11222.738 -11386.179 -11386.179 316.18778 316.18778 66740.712 66740.712 537.53384 537.53384 179000 -11228.352 -11228.352 -11387.831 -11387.831 308.52151 308.52151 66845.985 66845.985 -761.49436 -761.49436 Loop time of 24.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 3.493 ns/day, 6.870 hours/ns, 40.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.52 | 24.52 | 24.52 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055856 | 0.055856 | 0.055856 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.56 Other | | 0.01816 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58633e+06 ave 1.58633e+06 max 1.58633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586334 Ave neighs/atom = 396.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413537590999, Press = -0.166256111581332 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -11228.352 -11228.352 -11387.831 -11387.831 308.52151 308.52151 66845.985 66845.985 -761.49436 -761.49436 180000 -11222.666 -11222.666 -11387.705 -11387.705 319.28012 319.28012 66788.979 66788.979 -52.367725 -52.367725 Loop time of 24.9081 on 1 procs for 1000 steps with 4000 atoms Performance: 3.469 ns/day, 6.919 hours/ns, 40.148 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.695 | 24.695 | 24.695 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056257 | 0.056257 | 0.056257 | 0.0 | 0.23 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.13873 | 0.13873 | 0.13873 | 0.0 | 0.56 Other | | 0.01835 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58268e+06 ave 1.58268e+06 max 1.58268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582676 Ave neighs/atom = 395.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423891360472, Press = 0.225732078120198 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -11222.666 -11222.666 -11387.705 -11387.705 319.28012 319.28012 66788.979 66788.979 -52.367725 -52.367725 181000 -11222.149 -11222.149 -11388.212 -11388.212 321.25854 321.25854 66709.277 66709.277 819.75126 819.75126 Loop time of 24.8535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.476 ns/day, 6.904 hours/ns, 40.236 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.64 | 24.64 | 24.64 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056376 | 0.056376 | 0.056376 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13867 | 0.13867 | 0.13867 | 0.0 | 0.56 Other | | 0.01841 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584332 Ave neighs/atom = 396.083 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425930364796, Press = -0.18156814894676 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -11222.149 -11222.149 -11388.212 -11388.212 321.25854 321.25854 66709.277 66709.277 819.75126 819.75126 182000 -11226.68 -11226.68 -11385.958 -11385.958 308.13347 308.13347 66872.968 66872.968 -1009.1936 -1009.1936 Loop time of 24.4449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.790 hours/ns, 40.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13539 | 0.13539 | 0.13539 | 0.0 | 0.55 Other | | 0.0177 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58746e+06 ave 1.58746e+06 max 1.58746e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587462 Ave neighs/atom = 396.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424551300284, Press = -0.0912160078734377 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -11226.68 -11226.68 -11385.958 -11385.958 308.13347 308.13347 66872.968 66872.968 -1009.1936 -1009.1936 183000 -11225.909 -11225.909 -11390.85 -11390.85 319.08901 319.08901 66740.711 66740.711 360.71426 360.71426 Loop time of 24.061 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.684 hours/ns, 41.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.855 | 23.855 | 23.855 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054216 | 0.054216 | 0.054216 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13386 | 0.13386 | 0.13386 | 0.0 | 0.56 Other | | 0.0178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58153e+06 ave 1.58153e+06 max 1.58153e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581532 Ave neighs/atom = 395.383 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424384483889, Press = 0.115858344639838 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -11225.909 -11225.909 -11390.85 -11390.85 319.08901 319.08901 66740.711 66740.711 360.71426 360.71426 184000 -11223.62 -11223.62 -11386.102 -11386.102 314.33154 314.33154 66762.263 66762.263 284.9239 284.9239 Loop time of 24.6666 on 1 procs for 1000 steps with 4000 atoms Performance: 3.503 ns/day, 6.852 hours/ns, 40.541 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.457 | 24.457 | 24.457 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05509 | 0.05509 | 0.05509 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13637 | 0.13637 | 0.13637 | 0.0 | 0.55 Other | | 0.01799 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58577e+06 ave 1.58577e+06 max 1.58577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585770 Ave neighs/atom = 396.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420420911723, Press = -0.176676776539151 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -11223.62 -11223.62 -11386.102 -11386.102 314.33154 314.33154 66762.263 66762.263 284.9239 284.9239 185000 -11225.655 -11225.655 -11387.123 -11387.123 312.36911 312.36911 66846.848 66846.848 -720.49352 -720.49352 Loop time of 24.5172 on 1 procs for 1000 steps with 4000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.788 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.308 | 24.308 | 24.308 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055073 | 0.055073 | 0.055073 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.55 Other | | 0.01784 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58529e+06 ave 1.58529e+06 max 1.58529e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585292 Ave neighs/atom = 396.323 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.422133928708, Press = -0.0102009969259409 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -11225.655 -11225.655 -11387.123 -11387.123 312.36911 312.36911 66846.848 66846.848 -720.49352 -720.49352 186000 -11220.983 -11220.983 -11385.993 -11385.993 319.22416 319.22416 66743.403 66743.403 532.57895 532.57895 Loop time of 22.6742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.810 ns/day, 6.298 hours/ns, 44.103 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.477 | 22.477 | 22.477 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052284 | 0.052284 | 0.052284 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12852 | 0.12852 | 0.12852 | 0.0 | 0.57 Other | | 0.01663 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58245e+06 ave 1.58245e+06 max 1.58245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582450 Ave neighs/atom = 395.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.420839752818, Press = 0.0262584450077787 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -11220.983 -11220.983 -11385.993 -11385.993 319.22416 319.22416 66743.403 66743.403 532.57895 532.57895 187000 -11227.988 -11227.988 -11389.159 -11389.159 311.79607 311.79607 66795.311 66795.311 -237.14834 -237.14834 Loop time of 22.9897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.758 ns/day, 6.386 hours/ns, 43.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.791 | 22.791 | 22.791 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05258 | 0.05258 | 0.05258 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.56 Other | | 0.01678 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58615e+06 ave 1.58615e+06 max 1.58615e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586154 Ave neighs/atom = 396.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42718484502, Press = -0.223948425637315 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -11227.988 -11227.988 -11389.159 -11389.159 311.79607 311.79607 66795.311 66795.311 -237.14834 -237.14834 188000 -11222.789 -11222.789 -11386.391 -11386.391 316.5004 316.5004 66863.554 66863.554 -849.78431 -849.78431 Loop time of 25.0411 on 1 procs for 1000 steps with 4000 atoms Performance: 3.450 ns/day, 6.956 hours/ns, 39.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.829 | 24.829 | 24.829 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05573 | 0.05573 | 0.05573 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1378 | 0.1378 | 0.1378 | 0.0 | 0.55 Other | | 0.01828 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5841e+06 ave 1.5841e+06 max 1.5841e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584100 Ave neighs/atom = 396.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437282269786, Press = 0.141352361207782 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -11222.789 -11222.789 -11386.391 -11386.391 316.5004 316.5004 66863.554 66863.554 -849.78431 -849.78431 189000 -11223.472 -11223.472 -11385.293 -11385.293 313.05324 313.05324 66649.92 66649.92 1540.5183 1540.5183 Loop time of 24.3333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.096 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.127 | 24.127 | 24.127 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054447 | 0.054447 | 0.054447 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13468 | 0.13468 | 0.13468 | 0.0 | 0.55 Other | | 0.01752 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582064 Ave neighs/atom = 395.516 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.439512195039, Press = -0.022596144286482 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -11223.472 -11223.472 -11385.293 -11385.293 313.05324 313.05324 66649.92 66649.92 1540.5183 1540.5183 190000 -11227.457 -11227.457 -11388.104 -11388.104 310.78104 310.78104 66808.461 66808.461 -330.3708 -330.3708 Loop time of 24.6845 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.857 hours/ns, 40.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.475 | 24.475 | 24.475 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054996 | 0.054996 | 0.054996 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13603 | 0.13603 | 0.13603 | 0.0 | 0.55 Other | | 0.018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58938e+06 ave 1.58938e+06 max 1.58938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589376 Ave neighs/atom = 397.344 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437109901458, Press = -0.133913591458238 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -11227.457 -11227.457 -11388.104 -11388.104 310.78104 310.78104 66808.461 66808.461 -330.3708 -330.3708 191000 -11222.317 -11222.317 -11385.333 -11385.333 315.36563 315.36563 66800.305 66800.305 -90.384881 -90.384881 Loop time of 24.0586 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.683 hours/ns, 41.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05417 | 0.05417 | 0.05417 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.56 Other | | 0.01756 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58331e+06 ave 1.58331e+06 max 1.58331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583308 Ave neighs/atom = 395.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.447624960189, Press = -0.00251714403194716 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -11222.317 -11222.317 -11385.333 -11385.333 315.36563 315.36563 66800.305 66800.305 -90.384881 -90.384881 192000 -11226.083 -11226.083 -11383.272 -11383.272 304.09355 304.09355 66746.068 66746.068 523.03219 523.03219 Loop time of 23.7463 on 1 procs for 1000 steps with 4000 atoms Performance: 3.638 ns/day, 6.596 hours/ns, 42.112 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.543 | 23.543 | 23.543 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053808 | 0.053808 | 0.053808 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.56 Other | | 0.01731 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58472e+06 ave 1.58472e+06 max 1.58472e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584722 Ave neighs/atom = 396.18 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442817782839, Press = -0.054314409422807 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -11226.083 -11226.083 -11383.272 -11383.272 304.09355 304.09355 66746.068 66746.068 523.03219 523.03219 193000 -11228.01 -11228.01 -11388.303 -11388.303 310.098 310.098 66822.822 66822.822 -513.38623 -513.38623 Loop time of 23.086 on 1 procs for 1000 steps with 4000 atoms Performance: 3.743 ns/day, 6.413 hours/ns, 43.316 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.886 | 22.886 | 22.886 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052914 | 0.052914 | 0.052914 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12986 | 0.12986 | 0.12986 | 0.0 | 0.56 Other | | 0.01675 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58638e+06 ave 1.58638e+06 max 1.58638e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586376 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448245470575, Press = -0.115422446299577 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -11228.01 -11228.01 -11388.303 -11388.303 310.098 310.098 66822.822 66822.822 -513.38623 -513.38623 194000 -11228.534 -11228.534 -11389.869 -11389.869 312.11368 312.11368 66763.222 66763.222 113.76465 113.76465 Loop time of 23.7177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.643 ns/day, 6.588 hours/ns, 42.163 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.514 | 23.514 | 23.514 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053526 | 0.053526 | 0.053526 | 0.0 | 0.23 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 0.56 Other | | 0.0173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58315e+06 ave 1.58315e+06 max 1.58315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583152 Ave neighs/atom = 395.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.460713658103, Press = 0.140287323367689 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -11228.534 -11228.534 -11389.869 -11389.869 312.11368 312.11368 66763.222 66763.222 113.76465 113.76465 195000 -11230.691 -11230.691 -11387.975 -11387.975 304.27587 304.27587 66701.512 66701.512 783.94761 783.94761 Loop time of 23.5457 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.540 hours/ns, 42.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.344 | 23.344 | 23.344 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053403 | 0.053403 | 0.053403 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13138 | 0.13138 | 0.13138 | 0.0 | 0.56 Other | | 0.01724 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58484e+06 ave 1.58484e+06 max 1.58484e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584844 Ave neighs/atom = 396.211 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458681223307, Press = -0.181742796026436 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -11230.691 -11230.691 -11387.975 -11387.975 304.27587 304.27587 66701.512 66701.512 783.94761 783.94761 196000 -11224.73 -11224.73 -11387.253 -11387.253 314.41183 314.41183 66875.081 66875.081 -1013.803 -1013.803 Loop time of 23.4982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.677 ns/day, 6.527 hours/ns, 42.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.295 | 23.295 | 23.295 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053643 | 0.053643 | 0.053643 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13184 | 0.13184 | 0.13184 | 0.0 | 0.56 Other | | 0.01735 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58747e+06 ave 1.58747e+06 max 1.58747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587470 Ave neighs/atom = 396.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448439991687, Press = -0.0661183755663047 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -11224.73 -11224.73 -11387.253 -11387.253 314.41183 314.41183 66875.081 66875.081 -1013.803 -1013.803 197000 -11224.092 -11224.092 -11385.945 -11385.945 313.11565 313.11565 66740.111 66740.111 521.93725 521.93725 Loop time of 24.1745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.574 ns/day, 6.715 hours/ns, 41.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.968 | 23.968 | 23.968 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054357 | 0.054357 | 0.054357 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1342 | 0.1342 | 0.1342 | 0.0 | 0.56 Other | | 0.01764 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58144e+06 ave 1.58144e+06 max 1.58144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581436 Ave neighs/atom = 395.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442237154555, Press = 0.0755367944992982 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -11224.092 -11224.092 -11385.945 -11385.945 313.11565 313.11565 66740.111 66740.111 521.93725 521.93725 198000 -11227.297 -11227.297 -11388.985 -11388.985 312.79579 312.79579 66757.25 66757.25 210.1833 210.1833 Loop time of 24.5761 on 1 procs for 1000 steps with 4000 atoms Performance: 3.516 ns/day, 6.827 hours/ns, 40.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.367 | 24.367 | 24.367 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055044 | 0.055044 | 0.055044 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1361 | 0.1361 | 0.1361 | 0.0 | 0.55 Other | | 0.01792 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58646e+06 ave 1.58646e+06 max 1.58646e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586460 Ave neighs/atom = 396.615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.437177746835, Press = -0.170391325070818 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -11227.297 -11227.297 -11388.985 -11388.985 312.79579 312.79579 66757.25 66757.25 210.1833 210.1833 199000 -11220.73 -11220.73 -11388.705 -11388.705 324.9582 324.9582 66842.239 66842.239 -648.60079 -648.60079 Loop time of 25.3861 on 1 procs for 1000 steps with 4000 atoms Performance: 3.403 ns/day, 7.052 hours/ns, 39.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.172 | 25.172 | 25.172 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056221 | 0.056221 | 0.056221 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13929 | 0.13929 | 0.13929 | 0.0 | 0.55 Other | | 0.01849 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58525e+06 ave 1.58525e+06 max 1.58525e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585250 Ave neighs/atom = 396.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.445154344107, Press = -0.0177864904848865 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -11220.73 -11220.73 -11388.705 -11388.705 324.9582 324.9582 66842.239 66842.239 -648.60079 -648.60079 200000 -11226.177 -11226.177 -11386.554 -11386.554 310.26137 310.26137 66733.951 66733.951 542.97399 542.97399 Loop time of 24.6029 on 1 procs for 1000 steps with 4000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.393 | 24.393 | 24.393 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054932 | 0.054932 | 0.054932 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 0.56 Other | | 0.01794 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58274e+06 ave 1.58274e+06 max 1.58274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582738 Ave neighs/atom = 395.685 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442356274826, Press = -0.0142936686045074 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -11226.177 -11226.177 -11386.554 -11386.554 310.26137 310.26137 66733.951 66733.951 542.97399 542.97399 201000 -11225.075 -11225.075 -11386.66 -11386.66 312.59562 312.59562 66805.497 66805.497 -242.37128 -242.37128 Loop time of 23.272 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.970 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.072 | 23.072 | 23.072 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052807 | 0.052807 | 0.052807 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12985 | 0.12985 | 0.12985 | 0.0 | 0.56 Other | | 0.017 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.435423645397, Press = -0.199928175017286 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -11225.075 -11225.075 -11386.66 -11386.66 312.59562 312.59562 66805.497 66805.497 -242.37128 -242.37128 202000 -11226.215 -11226.215 -11387.339 -11387.339 311.70456 311.70456 66844.843 66844.843 -693.1662 -693.1662 Loop time of 23.2194 on 1 procs for 1000 steps with 4000 atoms Performance: 3.721 ns/day, 6.450 hours/ns, 43.067 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.019 | 23.019 | 23.019 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052671 | 0.052671 | 0.052671 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13056 | 0.13056 | 0.13056 | 0.0 | 0.56 Other | | 0.01709 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58385e+06 ave 1.58385e+06 max 1.58385e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583848 Ave neighs/atom = 395.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.426003322145, Press = 0.214427295179193 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -11226.215 -11226.215 -11387.339 -11387.339 311.70456 311.70456 66844.843 66844.843 -693.1662 -693.1662 203000 -11222.859 -11222.859 -11387.846 -11387.846 319.17963 319.17963 66675.385 66675.385 1201.9627 1201.9627 Loop time of 24.2828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.745 hours/ns, 41.181 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.076 | 24.076 | 24.076 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054663 | 0.054663 | 0.054663 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.55 Other | | 0.01791 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58223e+06 ave 1.58223e+06 max 1.58223e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582234 Ave neighs/atom = 395.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424949375194, Press = -0.107720181814389 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -11222.859 -11222.859 -11387.846 -11387.846 319.17963 319.17963 66675.385 66675.385 1201.9627 1201.9627 204000 -11226.37 -11226.37 -11388.043 -11388.043 312.76879 312.76879 66836.736 66836.736 -637.8621 -637.8621 Loop time of 24.4435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.535 ns/day, 6.790 hours/ns, 40.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.236 | 24.236 | 24.236 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054843 | 0.054843 | 0.054843 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13516 | 0.13516 | 0.13516 | 0.0 | 0.55 Other | | 0.01792 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58835e+06 ave 1.58835e+06 max 1.58835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588350 Ave neighs/atom = 397.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424030114387, Press = -0.12762202262753 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -11226.37 -11226.37 -11388.043 -11388.043 312.76879 312.76879 66836.736 66836.736 -637.8621 -637.8621 205000 -11222.527 -11222.527 -11385.646 -11385.646 315.56599 315.56599 66786.811 66786.811 32.776286 32.776286 Loop time of 23.7435 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.595 hours/ns, 42.117 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.539 | 23.539 | 23.539 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053961 | 0.053961 | 0.053961 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13291 | 0.13291 | 0.13291 | 0.0 | 0.56 Other | | 0.01736 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5827e+06 ave 1.5827e+06 max 1.5827e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582704 Ave neighs/atom = 395.676 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42302805318, Press = 0.0798581257550309 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -11222.527 -11222.527 -11385.646 -11385.646 315.56599 315.56599 66786.811 66786.811 32.776286 32.776286 206000 -11224.193 -11224.193 -11386.712 -11386.712 314.40356 314.40356 66727.563 66727.563 648.10076 648.10076 Loop time of 23.536 on 1 procs for 1000 steps with 4000 atoms Performance: 3.671 ns/day, 6.538 hours/ns, 42.488 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.334 | 23.334 | 23.334 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053361 | 0.053361 | 0.053361 | 0.0 | 0.23 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13148 | 0.13148 | 0.13148 | 0.0 | 0.56 Other | | 0.01706 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58432e+06 ave 1.58432e+06 max 1.58432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584316 Ave neighs/atom = 396.079 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.418772451854, Press = -0.138702640937572 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -11224.193 -11224.193 -11386.712 -11386.712 314.40356 314.40356 66727.563 66727.563 648.10076 648.10076 207000 -11224.159 -11224.159 -11388.669 -11388.669 318.25587 318.25587 66886.708 66886.708 -1187.38 -1187.38 Loop time of 24.1187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.582 ns/day, 6.700 hours/ns, 41.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.912 | 23.912 | 23.912 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054315 | 0.054315 | 0.054315 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13438 | 0.13438 | 0.13438 | 0.0 | 0.56 Other | | 0.01773 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586912 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41172289648, Press = -0.0848418741197127 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -11224.159 -11224.159 -11388.669 -11388.669 318.25587 318.25587 66886.708 66886.708 -1187.38 -1187.38 208000 -11231.518 -11231.518 -11391.608 -11391.608 309.70543 309.70543 66686.241 66686.241 840.17386 840.17386 Loop time of 23.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 3.611 ns/day, 6.646 hours/ns, 41.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.721 | 23.721 | 23.721 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054364 | 0.054364 | 0.054364 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.56 Other | | 0.01743 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58121e+06 ave 1.58121e+06 max 1.58121e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581212 Ave neighs/atom = 395.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403151621464, Press = 0.157859872150695 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -11231.518 -11231.518 -11391.608 -11391.608 309.70543 309.70543 66686.241 66686.241 840.17386 840.17386 209000 -11226.583 -11226.583 -11386.891 -11386.891 310.12718 310.12718 66765.737 66765.737 177.56635 177.56635 Loop time of 22.8995 on 1 procs for 1000 steps with 4000 atoms Performance: 3.773 ns/day, 6.361 hours/ns, 43.669 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052544 | 0.052544 | 0.052544 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12892 | 0.12892 | 0.12892 | 0.0 | 0.56 Other | | 0.01679 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58747e+06 ave 1.58747e+06 max 1.58747e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587474 Ave neighs/atom = 396.868 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.397895923888, Press = -0.221526901991323 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -11226.583 -11226.583 -11386.891 -11386.891 310.12718 310.12718 66765.737 66765.737 177.56635 177.56635 210000 -11219.485 -11219.485 -11385.773 -11385.773 321.69487 321.69487 66843.839 66843.839 -544.44541 -544.44541 Loop time of 24.2051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.724 hours/ns, 41.314 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.998 | 23.998 | 23.998 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054692 | 0.054692 | 0.054692 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13449 | 0.13449 | 0.13449 | 0.0 | 0.56 Other | | 0.01785 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5852e+06 ave 1.5852e+06 max 1.5852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585204 Ave neighs/atom = 396.301 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394807193607, Press = 0.0255625741318313 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -11219.485 -11219.485 -11385.773 -11385.773 321.69487 321.69487 66843.839 66843.839 -544.44541 -544.44541 211000 -11225.892 -11225.892 -11388.629 -11388.629 314.82706 314.82706 66744.238 66744.238 386.43993 386.43993 Loop time of 25.0107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.455 ns/day, 6.947 hours/ns, 39.983 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.799 | 24.799 | 24.799 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055664 | 0.055664 | 0.055664 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13786 | 0.13786 | 0.13786 | 0.0 | 0.55 Other | | 0.01829 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58273e+06 ave 1.58273e+06 max 1.58273e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582732 Ave neighs/atom = 395.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.40548446366, Press = -0.0202047146922493 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -11225.892 -11225.892 -11388.629 -11388.629 314.82706 314.82706 66744.238 66744.238 386.43993 386.43993 212000 -11224.873 -11224.873 -11388.208 -11388.208 315.98283 315.98283 66795.628 66795.628 -144.92885 -144.92885 Loop time of 23.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 3.687 ns/day, 6.509 hours/ns, 42.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.232 | 23.232 | 23.232 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05334 | 0.05334 | 0.05334 | 0.0 | 0.23 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.13111 | 0.13111 | 0.13111 | 0.0 | 0.56 Other | | 0.01709 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58568e+06 ave 1.58568e+06 max 1.58568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585684 Ave neighs/atom = 396.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4042992156, Press = -0.108593400244675 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -11224.873 -11224.873 -11388.208 -11388.208 315.98283 315.98283 66795.628 66795.628 -144.92885 -144.92885 213000 -11226.603 -11226.603 -11388.502 -11388.502 313.20452 313.20452 66838.404 66838.404 -657.62771 -657.62771 Loop time of 24.0096 on 1 procs for 1000 steps with 4000 atoms Performance: 3.599 ns/day, 6.669 hours/ns, 41.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.804 | 23.804 | 23.804 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05426 | 0.05426 | 0.05426 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13379 | 0.13379 | 0.13379 | 0.0 | 0.56 Other | | 0.01755 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58423e+06 ave 1.58423e+06 max 1.58423e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584230 Ave neighs/atom = 396.058 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39803607197, Press = 0.062864006412466 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -11226.603 -11226.603 -11388.502 -11388.502 313.20452 313.20452 66838.404 66838.404 -657.62771 -657.62771 214000 -11222.175 -11222.175 -11387.443 -11387.443 319.72353 319.72353 66661.706 66661.706 1397.9924 1397.9924 Loop time of 24.2818 on 1 procs for 1000 steps with 4000 atoms Performance: 3.558 ns/day, 6.745 hours/ns, 41.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.075 | 24.075 | 24.075 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054613 | 0.054613 | 0.054613 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.55 Other | | 0.01777 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5826e+06 ave 1.5826e+06 max 1.5826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582598 Ave neighs/atom = 395.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.391835924129, Press = -0.032758129569348 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -11222.175 -11222.175 -11387.443 -11387.443 319.72353 319.72353 66661.706 66661.706 1397.9924 1397.9924 215000 -11226.151 -11226.151 -11389.804 -11389.804 316.598 316.598 66849.058 66849.058 -817.77036 -817.77036 Loop time of 23.8846 on 1 procs for 1000 steps with 4000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.868 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.679 | 23.679 | 23.679 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053926 | 0.053926 | 0.053926 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.56 Other | | 0.01747 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5891e+06 ave 1.5891e+06 max 1.5891e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589102 Ave neighs/atom = 397.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394175238871, Press = -0.190158604559049 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -11226.151 -11226.151 -11389.804 -11389.804 316.598 316.598 66849.058 66849.058 -817.77036 -817.77036 216000 -11227.033 -11227.033 -11387.212 -11387.212 309.87809 309.87809 66790.487 66790.487 -102.93115 -102.93115 Loop time of 24.3376 on 1 procs for 1000 steps with 4000 atoms Performance: 3.550 ns/day, 6.760 hours/ns, 41.089 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.13 | 24.13 | 24.13 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054739 | 0.054739 | 0.054739 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13508 | 0.13508 | 0.13508 | 0.0 | 0.56 Other | | 0.01788 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58202e+06 ave 1.58202e+06 max 1.58202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582016 Ave neighs/atom = 395.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.401880973297, Press = 0.0543606799582779 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -11227.033 -11227.033 -11387.212 -11387.212 309.87809 309.87809 66790.487 66790.487 -102.93115 -102.93115 217000 -11228.733 -11228.733 -11390.556 -11390.556 313.05727 313.05727 66741.843 66741.843 320.79284 320.79284 Loop time of 23.1313 on 1 procs for 1000 steps with 4000 atoms Performance: 3.735 ns/day, 6.425 hours/ns, 43.231 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.931 | 22.931 | 22.931 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053257 | 0.053257 | 0.053257 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.56 Other | | 0.01676 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584388 Ave neighs/atom = 396.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407961534729, Press = -0.0630101828358309 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -11228.733 -11228.733 -11390.556 -11390.556 313.05727 313.05727 66741.843 66741.843 320.79284 320.79284 218000 -11221.276 -11221.276 -11386.481 -11386.481 319.59971 319.59971 66826.268 66826.268 -387.08092 -387.08092 Loop time of 24.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.458 ns/day, 6.940 hours/ns, 40.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.77 | 24.77 | 24.77 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05596 | 0.05596 | 0.05596 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13851 | 0.13851 | 0.13851 | 0.0 | 0.55 Other | | 0.0183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58559e+06 ave 1.58559e+06 max 1.58559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585588 Ave neighs/atom = 396.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413133283631, Press = -0.0909450440370449 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -11221.276 -11221.276 -11386.481 -11386.481 319.59971 319.59971 66826.268 66826.268 -387.08092 -387.08092 219000 -11228.335 -11228.335 -11390.373 -11390.373 313.4739 313.4739 66758.166 66758.166 157.67516 157.67516 Loop time of 22.9225 on 1 procs for 1000 steps with 4000 atoms Performance: 3.769 ns/day, 6.367 hours/ns, 43.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.724 | 22.724 | 22.724 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052491 | 0.052491 | 0.052491 | 0.0 | 0.23 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.56 Other | | 0.01673 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58347e+06 ave 1.58347e+06 max 1.58347e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583468 Ave neighs/atom = 395.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415238813006, Press = 0.12806981489234 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -11228.335 -11228.335 -11390.373 -11390.373 313.4739 313.4739 66758.166 66758.166 157.67516 157.67516 220000 -11225.141 -11225.141 -11387.616 -11387.616 314.31783 314.31783 66688.041 66688.041 1041.2383 1041.2383 Loop time of 24.0321 on 1 procs for 1000 steps with 4000 atoms Performance: 3.595 ns/day, 6.676 hours/ns, 41.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.827 | 23.827 | 23.827 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054081 | 0.054081 | 0.054081 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.56 Other | | 0.01758 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58513e+06 ave 1.58513e+06 max 1.58513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585128 Ave neighs/atom = 396.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.412122317699, Press = -0.219417040367302 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -11225.141 -11225.141 -11387.616 -11387.616 314.31783 314.31783 66688.041 66688.041 1041.2383 1041.2383 221000 -11230.631 -11230.631 -11390.805 -11390.805 309.86862 309.86862 66849.076 66849.076 -895.23731 -895.23731 Loop time of 22.9242 on 1 procs for 1000 steps with 4000 atoms Performance: 3.769 ns/day, 6.368 hours/ns, 43.622 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.724 | 22.724 | 22.724 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.57 Other | | 0.01676 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58769e+06 ave 1.58769e+06 max 1.58769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587686 Ave neighs/atom = 396.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410348722139, Press = -0.0620983884088222 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -11230.631 -11230.631 -11390.805 -11390.805 309.86862 309.86862 66849.076 66849.076 -895.23731 -895.23731 222000 -11224.403 -11224.403 -11388.221 -11388.221 316.91737 316.91737 66750.466 66750.466 350.65264 350.65264 Loop time of 22.8825 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.356 hours/ns, 43.701 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.684 | 22.684 | 22.684 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052461 | 0.052461 | 0.052461 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12902 | 0.12902 | 0.12902 | 0.0 | 0.56 Other | | 0.01706 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58233e+06 ave 1.58233e+06 max 1.58233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582326 Ave neighs/atom = 395.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.407992592445, Press = 0.0447655544708112 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -11224.403 -11224.403 -11388.221 -11388.221 316.91737 316.91737 66750.466 66750.466 350.65264 350.65264 223000 -11228.404 -11228.404 -11387.522 -11387.522 307.82447 307.82447 66756.562 66756.562 227.2317 227.2317 Loop time of 24.2992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.556 ns/day, 6.750 hours/ns, 41.154 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.092 | 24.092 | 24.092 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054744 | 0.054744 | 0.054744 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13501 | 0.13501 | 0.13501 | 0.0 | 0.56 Other | | 0.01795 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58573e+06 ave 1.58573e+06 max 1.58573e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585730 Ave neighs/atom = 396.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41117639657, Press = -0.106540514776334 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -11228.404 -11228.404 -11387.522 -11387.522 307.82447 307.82447 66756.562 66756.562 227.2317 227.2317 224000 -11221.755 -11221.755 -11385.917 -11385.917 317.58295 317.58295 66845.156 66845.156 -606.73151 -606.73151 Loop time of 25.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 3.441 ns/day, 6.975 hours/ns, 39.825 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.898 | 24.898 | 24.898 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055604 | 0.055604 | 0.055604 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13826 | 0.13826 | 0.13826 | 0.0 | 0.55 Other | | 0.01817 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58561e+06 ave 1.58561e+06 max 1.58561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585612 Ave neighs/atom = 396.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417714813978, Press = -0.041066787606253 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -11221.755 -11221.755 -11385.917 -11385.917 317.58295 317.58295 66845.156 66845.156 -606.73151 -606.73151 225000 -11226.557 -11226.557 -11386.648 -11386.648 309.70851 309.70851 66661.178 66661.178 1347.0956 1347.0956 Loop time of 22.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 3.793 ns/day, 6.328 hours/ns, 43.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.584 | 22.584 | 22.584 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052144 | 0.052144 | 0.052144 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12851 | 0.12851 | 0.12851 | 0.0 | 0.56 Other | | 0.01668 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58297e+06 ave 1.58297e+06 max 1.58297e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582966 Ave neighs/atom = 395.741 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.423778915592, Press = 0.102609039343818 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -11226.557 -11226.557 -11386.648 -11386.648 309.70851 309.70851 66661.178 66661.178 1347.0956 1347.0956 226000 -11224.162 -11224.162 -11385.097 -11385.097 311.33996 311.33996 66802.703 66802.703 -139.92385 -139.92385 Loop time of 24.0134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.598 ns/day, 6.670 hours/ns, 41.643 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.806 | 23.806 | 23.806 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054261 | 0.054261 | 0.054261 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13582 | 0.13582 | 0.13582 | 0.0 | 0.57 Other | | 0.01763 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58836e+06 ave 1.58836e+06 max 1.58836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588358 Ave neighs/atom = 397.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.424159152205, Press = -0.270785576940195 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -11224.162 -11224.162 -11385.097 -11385.097 311.33996 311.33996 66802.703 66802.703 -139.92385 -139.92385 227000 -11230.264 -11230.264 -11390.186 -11390.186 309.37866 309.37866 66822.97 66822.97 -606.5759 -606.5759 Loop time of 24.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.485 ns/day, 6.886 hours/ns, 40.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.581 | 24.581 | 24.581 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055146 | 0.055146 | 0.055146 | 0.0 | 0.22 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13683 | 0.13683 | 0.13683 | 0.0 | 0.55 Other | | 0.01817 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58433e+06 ave 1.58433e+06 max 1.58433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584330 Ave neighs/atom = 396.082 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.417418281679, Press = 0.0652760486945857 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -11230.264 -11230.264 -11390.186 -11390.186 309.37866 309.37866 66822.97 66822.97 -606.5759 -606.5759 228000 -11224.75 -11224.75 -11388.166 -11388.166 316.13834 316.13834 66729.365 66729.365 568.64013 568.64013 Loop time of 23.6693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.650 ns/day, 6.575 hours/ns, 42.249 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.466 | 23.466 | 23.466 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053616 | 0.053616 | 0.053616 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.56 Other | | 0.01726 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58324e+06 ave 1.58324e+06 max 1.58324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583244 Ave neighs/atom = 395.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.410113732858, Press = -0.0459068383578233 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -11224.75 -11224.75 -11388.166 -11388.166 316.13834 316.13834 66729.365 66729.365 568.64013 568.64013 229000 -11224.163 -11224.163 -11385.44 -11385.44 312.00176 312.00176 66823.922 66823.922 -404.84202 -404.84202 Loop time of 23.2604 on 1 procs for 1000 steps with 4000 atoms Performance: 3.714 ns/day, 6.461 hours/ns, 42.991 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.06 | 23.06 | 23.06 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053132 | 0.053132 | 0.053132 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13057 | 0.13057 | 0.13057 | 0.0 | 0.56 Other | | 0.0171 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58648e+06 ave 1.58648e+06 max 1.58648e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586482 Ave neighs/atom = 396.62 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403147981349, Press = -0.114171673889881 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -11224.163 -11224.163 -11385.44 -11385.44 312.00176 312.00176 66823.922 66823.922 -404.84202 -404.84202 230000 -11227.189 -11227.189 -11391.005 -11391.005 316.91247 316.91247 66782.118 66782.118 -123.53602 -123.53602 Loop time of 23.6254 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.327 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.421 | 23.421 | 23.421 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054628 | 0.054628 | 0.054628 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13217 | 0.13217 | 0.13217 | 0.0 | 0.56 Other | | 0.01713 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5835e+06 ave 1.5835e+06 max 1.5835e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583504 Ave neighs/atom = 395.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402867300702, Press = 0.0516333478926013 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -11227.189 -11227.189 -11391.005 -11391.005 316.91247 316.91247 66782.118 66782.118 -123.53602 -123.53602 231000 -11224.344 -11224.344 -11391.509 -11391.509 323.39115 323.39115 66727.691 66727.691 505.27628 505.27628 Loop time of 23.2714 on 1 procs for 1000 steps with 4000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.069 | 23.069 | 23.069 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053099 | 0.053099 | 0.053099 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13202 | 0.13202 | 0.13202 | 0.0 | 0.57 Other | | 0.01707 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58428e+06 ave 1.58428e+06 max 1.58428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584280 Ave neighs/atom = 396.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.395755869418, Press = -0.0934911037323403 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -11224.344 -11224.344 -11391.509 -11391.509 323.39115 323.39115 66727.691 66727.691 505.27628 505.27628 232000 -11232.342 -11232.342 -11391.968 -11391.968 308.80731 308.80731 66831.995 66831.995 -800.65639 -800.65639 Loop time of 23.6756 on 1 procs for 1000 steps with 4000 atoms Performance: 3.649 ns/day, 6.577 hours/ns, 42.238 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.472 | 23.472 | 23.472 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053756 | 0.053756 | 0.053756 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.56 Other | | 0.01727 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5866e+06 ave 1.5866e+06 max 1.5866e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586598 Ave neighs/atom = 396.649 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387668753455, Press = -0.0805189764657472 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -11232.342 -11232.342 -11391.968 -11391.968 308.80731 308.80731 66831.995 66831.995 -800.65639 -800.65639 233000 -11225.256 -11225.256 -11389.276 -11389.276 317.30775 317.30775 66725.981 66725.981 556.88072 556.88072 Loop time of 23.4676 on 1 procs for 1000 steps with 4000 atoms Performance: 3.682 ns/day, 6.519 hours/ns, 42.612 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.265 | 23.265 | 23.265 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053411 | 0.053411 | 0.053411 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.56 Other | | 0.01724 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58315e+06 ave 1.58315e+06 max 1.58315e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583154 Ave neighs/atom = 395.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.381997346539, Press = 0.138757591769195 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -11225.256 -11225.256 -11389.276 -11389.276 317.30775 317.30775 66725.981 66725.981 556.88072 556.88072 234000 -11225.008 -11225.008 -11385.079 -11385.079 309.66759 309.66759 66699.266 66699.266 976.89274 976.89274 Loop time of 24.2444 on 1 procs for 1000 steps with 4000 atoms Performance: 3.564 ns/day, 6.735 hours/ns, 41.247 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.037 | 24.037 | 24.037 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054997 | 0.054997 | 0.054997 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.55 Other | | 0.01773 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58666e+06 ave 1.58666e+06 max 1.58666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586662 Ave neighs/atom = 396.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.37309701727, Press = -0.313289292062928 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -11225.008 -11225.008 -11385.079 -11385.079 309.66759 309.66759 66699.266 66699.266 976.89274 976.89274 235000 -11227.512 -11227.512 -11387.709 -11387.709 309.91091 309.91091 66859.695 66859.695 -900.76263 -900.76263 Loop time of 24.1623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.576 ns/day, 6.712 hours/ns, 41.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.956 | 23.956 | 23.956 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054498 | 0.054498 | 0.054498 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.56 Other | | 0.01772 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58773e+06 ave 1.58773e+06 max 1.58773e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587732 Ave neighs/atom = 396.933 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.378219880692, Press = 0.00543293134509348 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -11227.512 -11227.512 -11387.709 -11387.709 309.91091 309.91091 66859.695 66859.695 -900.76263 -900.76263 236000 -11219.564 -11219.564 -11383.415 -11383.415 316.98135 316.98135 66764.226 66764.226 378.43331 378.43331 Loop time of 23.6329 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.429 | 23.429 | 23.429 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053511 | 0.053511 | 0.053511 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13287 | 0.13287 | 0.13287 | 0.0 | 0.56 Other | | 0.01729 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58183e+06 ave 1.58183e+06 max 1.58183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581828 Ave neighs/atom = 395.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384773378823, Press = 0.00457137424719992 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -11219.564 -11219.564 -11383.415 -11383.415 316.98135 316.98135 66764.226 66764.226 378.43331 378.43331 237000 -11227.32 -11227.32 -11389.723 -11389.723 314.17845 314.17845 66784.949 66784.949 -107.01014 -107.01014 Loop time of 23.7924 on 1 procs for 1000 steps with 4000 atoms Performance: 3.631 ns/day, 6.609 hours/ns, 42.030 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.589 | 23.589 | 23.589 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053927 | 0.053927 | 0.053927 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13258 | 0.13258 | 0.13258 | 0.0 | 0.56 Other | | 0.01731 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58593e+06 ave 1.58593e+06 max 1.58593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585934 Ave neighs/atom = 396.483 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.385719540152, Press = -0.101289933363547 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -11227.32 -11227.32 -11389.723 -11389.723 314.17845 314.17845 66784.949 66784.949 -107.01014 -107.01014 238000 -11221.846 -11221.846 -11384.905 -11384.905 315.44907 315.44907 66834.44 66834.44 -423.00101 -423.00101 Loop time of 24.7755 on 1 procs for 1000 steps with 4000 atoms Performance: 3.487 ns/day, 6.882 hours/ns, 40.363 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.565 | 24.565 | 24.565 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055192 | 0.055192 | 0.055192 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13683 | 0.13683 | 0.13683 | 0.0 | 0.55 Other | | 0.018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58417e+06 ave 1.58417e+06 max 1.58417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584170 Ave neighs/atom = 396.043 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393684299406, Press = 0.0310999411282209 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -11221.846 -11221.846 -11384.905 -11384.905 315.44907 315.44907 66834.44 66834.44 -423.00101 -423.00101 239000 -11228.916 -11228.916 -11390.486 -11390.486 312.56786 312.56786 66628.324 66628.324 1552.2691 1552.2691 Loop time of 23.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.629 ns/day, 6.613 hours/ns, 42.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.602 | 23.602 | 23.602 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053766 | 0.053766 | 0.053766 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.56 Other | | 0.01711 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58331e+06 ave 1.58331e+06 max 1.58331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583310 Ave neighs/atom = 395.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.394308627348, Press = -0.0411252522700697 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -11228.916 -11228.916 -11390.486 -11390.486 312.56786 312.56786 66628.324 66628.324 1552.2691 1552.2691 240000 -11225.215 -11225.215 -11388.066 -11388.066 315.04665 315.04665 66881.951 66881.951 -1112.5917 -1112.5917 Loop time of 23.6027 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.368 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.399 | 23.399 | 23.399 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053657 | 0.053657 | 0.053657 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.56 Other | | 0.01735 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59012e+06 ave 1.59012e+06 max 1.59012e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590120 Ave neighs/atom = 397.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.398855399882, Press = -0.170742515481988 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -11225.215 -11225.215 -11388.066 -11388.066 315.04665 315.04665 66881.951 66881.951 -1112.5917 -1112.5917 241000 -11228 -11228 -11390.314 -11390.314 314.00809 314.00809 66785.106 66785.106 -137.46597 -137.46597 Loop time of 24.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.518 ns/day, 6.823 hours/ns, 40.714 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.353 | 24.353 | 24.353 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055075 | 0.055075 | 0.055075 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1358 | 0.1358 | 0.1358 | 0.0 | 0.55 Other | | 0.01776 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58119e+06 ave 1.58119e+06 max 1.58119e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581192 Ave neighs/atom = 395.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.400084350026, Press = 0.109652813292293 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -11228 -11228 -11390.314 -11390.314 314.00809 314.00809 66785.106 66785.106 -137.46597 -137.46597 242000 -11224.818 -11224.818 -11389.359 -11389.359 318.31609 318.31609 66720.726 66720.726 647.89294 647.89294 Loop time of 22.8149 on 1 procs for 1000 steps with 4000 atoms Performance: 3.787 ns/day, 6.337 hours/ns, 43.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.615 | 22.615 | 22.615 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053101 | 0.053101 | 0.053101 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12972 | 0.12972 | 0.12972 | 0.0 | 0.57 Other | | 0.01673 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58451e+06 ave 1.58451e+06 max 1.58451e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584506 Ave neighs/atom = 396.127 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.399923742231, Press = -0.0825865610430242 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -11224.818 -11224.818 -11389.359 -11389.359 318.31609 318.31609 66720.726 66720.726 647.89294 647.89294 243000 -11224.264 -11224.264 -11386.604 -11386.604 314.05786 314.05786 66861.189 66861.189 -846.68145 -846.68145 Loop time of 23.8381 on 1 procs for 1000 steps with 4000 atoms Performance: 3.624 ns/day, 6.622 hours/ns, 41.950 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.633 | 23.633 | 23.633 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054026 | 0.054026 | 0.054026 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13306 | 0.13306 | 0.13306 | 0.0 | 0.56 Other | | 0.01753 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408713411839, Press = -0.0669190087523075 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -11224.264 -11224.264 -11386.604 -11386.604 314.05786 314.05786 66861.189 66861.189 -846.68145 -846.68145 244000 -11223.458 -11223.458 -11387.803 -11387.803 317.93703 317.93703 66733.953 66733.953 530.18809 530.18809 Loop time of 24.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.566 ns/day, 6.731 hours/ns, 41.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.023 | 24.023 | 24.023 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054554 | 0.054554 | 0.054554 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.56 Other | | 0.0176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58189e+06 ave 1.58189e+06 max 1.58189e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581890 Ave neighs/atom = 395.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408931558592, Press = 0.132159889628813 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -11223.458 -11223.458 -11387.803 -11387.803 317.93703 317.93703 66733.953 66733.953 530.18809 530.18809 245000 -11226.454 -11226.454 -11387.886 -11387.886 312.29988 312.29988 66694.216 66694.216 921.30891 921.30891 Loop time of 23.8303 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.620 hours/ns, 41.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.626 | 23.626 | 23.626 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053815 | 0.053815 | 0.053815 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.56 Other | | 0.01743 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58665e+06 ave 1.58665e+06 max 1.58665e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586654 Ave neighs/atom = 396.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409092243755, Press = -0.29917650025131 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -11226.454 -11226.454 -11387.886 -11387.886 312.29988 312.29988 66694.216 66694.216 921.30891 921.30891 246000 -11225.557 -11225.557 -11385.449 -11385.449 309.32182 309.32182 66879.807 66879.807 -1030.961 -1030.961 Loop time of 23.8209 on 1 procs for 1000 steps with 4000 atoms Performance: 3.627 ns/day, 6.617 hours/ns, 41.980 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.616 | 23.616 | 23.616 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054018 | 0.054018 | 0.054018 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13295 | 0.13295 | 0.13295 | 0.0 | 0.56 Other | | 0.01739 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58812e+06 ave 1.58812e+06 max 1.58812e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588124 Ave neighs/atom = 397.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.409400023066, Press = 0.0325165860559404 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -11225.557 -11225.557 -11385.449 -11385.449 309.32182 309.32182 66879.807 66879.807 -1030.961 -1030.961 247000 -11225.22 -11225.22 -11386.966 -11386.966 312.90784 312.90784 66722.918 66722.918 662.50673 662.50673 Loop time of 24.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 3.499 ns/day, 6.858 hours/ns, 40.503 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.479 | 24.479 | 24.479 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055193 | 0.055193 | 0.055193 | 0.0 | 0.22 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.13709 | 0.13709 | 0.13709 | 0.0 | 0.56 Other | | 0.01801 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58219e+06 ave 1.58219e+06 max 1.58219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582186 Ave neighs/atom = 395.546 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403491426952, Press = 0.0473043080983472 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -11225.22 -11225.22 -11386.966 -11386.966 312.90784 312.90784 66722.918 66722.918 662.50673 662.50673 248000 -11228.096 -11228.096 -11385.618 -11385.618 304.7372 304.7372 66788.901 66788.901 -72.506888 -72.506888 Loop time of 23.439 on 1 procs for 1000 steps with 4000 atoms Performance: 3.686 ns/day, 6.511 hours/ns, 42.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.237 | 23.237 | 23.237 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053376 | 0.053376 | 0.053376 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 0.56 Other | | 0.01721 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58744e+06 ave 1.58744e+06 max 1.58744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587442 Ave neighs/atom = 396.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.402483964625, Press = -0.124171321305186 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -11228.096 -11228.096 -11385.618 -11385.618 304.7372 304.7372 66788.901 66788.901 -72.506888 -72.506888 249000 -11222.816 -11222.816 -11386.184 -11386.184 316.04742 316.04742 66840.003 66840.003 -560.84026 -560.84026 Loop time of 24.0868 on 1 procs for 1000 steps with 4000 atoms Performance: 3.587 ns/day, 6.691 hours/ns, 41.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.88 | 23.88 | 23.88 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054511 | 0.054511 | 0.054511 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.13407 | 0.13407 | 0.13407 | 0.0 | 0.56 Other | | 0.01771 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58501e+06 ave 1.58501e+06 max 1.58501e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585008 Ave neighs/atom = 396.252 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.396450037918, Press = 0.0743240079126023 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -11222.816 -11222.816 -11386.184 -11386.184 316.04742 316.04742 66840.003 66840.003 -560.84026 -560.84026 250000 -11231.736 -11231.736 -11390.816 -11390.816 307.75122 307.75122 66606.553 66606.553 1762.5344 1762.5344 Loop time of 24.8046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.315 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.592 | 24.592 | 24.592 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055836 | 0.055836 | 0.055836 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13836 | 0.13836 | 0.13836 | 0.0 | 0.56 Other | | 0.018 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58308e+06 ave 1.58308e+06 max 1.58308e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583084 Ave neighs/atom = 395.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.388774462848, Press = 0.0351247759418373 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -11231.736 -11231.736 -11390.816 -11390.816 307.75122 307.75122 66606.553 66606.553 1762.5344 1762.5344 251000 -11225.952 -11225.952 -11386.718 -11386.718 311.01363 311.01363 66874.911 66874.911 -1007.7673 -1007.7673 Loop time of 23.9327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.610 ns/day, 6.648 hours/ns, 41.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.728 | 23.728 | 23.728 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054064 | 0.054064 | 0.054064 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.56 Other | | 0.01752 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59099e+06 ave 1.59099e+06 max 1.59099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590994 Ave neighs/atom = 397.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.384896715528, Press = -0.192041462951836 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -11225.952 -11225.952 -11386.718 -11386.718 311.01363 311.01363 66874.911 66874.911 -1007.7673 -1007.7673 252000 -11227.251 -11227.251 -11386.596 -11386.596 308.26357 308.26357 66788.047 66788.047 -100.35203 -100.35203 Loop time of 24.0998 on 1 procs for 1000 steps with 4000 atoms Performance: 3.585 ns/day, 6.694 hours/ns, 41.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.893 | 23.893 | 23.893 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054691 | 0.054691 | 0.054691 | 0.0 | 0.23 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13438 | 0.13438 | 0.13438 | 0.0 | 0.56 Other | | 0.01779 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58178e+06 ave 1.58178e+06 max 1.58178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581778 Ave neighs/atom = 395.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375525060795, Press = 0.111699483344349 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -11227.251 -11227.251 -11386.596 -11386.596 308.26357 308.26357 66788.047 66788.047 -100.35203 -100.35203 253000 -11228.768 -11228.768 -11388.017 -11388.017 308.07712 308.07712 66704.762 66704.762 777.11319 777.11319 Loop time of 24.2018 on 1 procs for 1000 steps with 4000 atoms Performance: 3.570 ns/day, 6.723 hours/ns, 41.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.995 | 23.995 | 23.995 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054678 | 0.054678 | 0.054678 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.56 Other | | 0.01773 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58448e+06 ave 1.58448e+06 max 1.58448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584478 Ave neighs/atom = 396.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374436912043, Press = -0.0749671766395791 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -11228.768 -11228.768 -11388.017 -11388.017 308.07712 308.07712 66704.762 66704.762 777.11319 777.11319 254000 -11223.945 -11223.945 -11387.309 -11387.309 316.03881 316.03881 66864.505 66864.505 -882.68493 -882.68493 Loop time of 24.2499 on 1 procs for 1000 steps with 4000 atoms Performance: 3.563 ns/day, 6.736 hours/ns, 41.237 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.043 | 24.043 | 24.043 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054446 | 0.054446 | 0.054446 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13492 | 0.13492 | 0.13492 | 0.0 | 0.56 Other | | 0.01767 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587832 Ave neighs/atom = 396.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.372919762293, Press = -0.0539086477005214 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -11223.945 -11223.945 -11387.309 -11387.309 316.03881 316.03881 66864.505 66864.505 -882.68493 -882.68493 255000 -11228.547 -11228.547 -11384.676 -11384.676 302.04266 302.04266 66721.032 66721.032 692.92174 692.92174 Loop time of 22.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 3.772 ns/day, 6.363 hours/ns, 43.653 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.709 | 22.709 | 22.709 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052682 | 0.052682 | 0.052682 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.56 Other | | 0.01679 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58242e+06 ave 1.58242e+06 max 1.58242e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582422 Ave neighs/atom = 395.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.370366597423, Press = 0.147900050241097 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -11228.547 -11228.547 -11384.676 -11384.676 302.04266 302.04266 66721.032 66721.032 692.92174 692.92174 256000 -11222.897 -11222.897 -11386.549 -11386.549 316.59431 316.59431 66731.132 66731.132 652.80201 652.80201 Loop time of 23.3333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.703 ns/day, 6.481 hours/ns, 42.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.132 | 23.132 | 23.132 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053349 | 0.053349 | 0.053349 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.56 Other | | 0.01725 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58692e+06 ave 1.58692e+06 max 1.58692e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586918 Ave neighs/atom = 396.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374187713383, Press = -0.218462035721884 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -11222.897 -11222.897 -11386.549 -11386.549 316.59431 316.59431 66731.132 66731.132 652.80201 652.80201 257000 -11227.958 -11227.958 -11389.41 -11389.41 312.3406 312.3406 66893.424 66893.424 -1316.556 -1316.556 Loop time of 24.0249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.674 hours/ns, 41.624 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.82 | 23.82 | 23.82 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053991 | 0.053991 | 0.053991 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.56 Other | | 0.01764 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58675e+06 ave 1.58675e+06 max 1.58675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586754 Ave neighs/atom = 396.688 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374697332577, Press = 0.0554116139426583 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -11227.958 -11227.958 -11389.41 -11389.41 312.3406 312.3406 66893.424 66893.424 -1316.556 -1316.556 258000 -11231.639 -11231.639 -11390.826 -11390.826 307.95974 307.95974 66704.881 66704.881 672.61035 672.61035 Loop time of 25.1273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.980 hours/ns, 39.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.916 | 24.916 | 24.916 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055668 | 0.055668 | 0.055668 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13764 | 0.13764 | 0.13764 | 0.0 | 0.55 Other | | 0.01829 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58125e+06 ave 1.58125e+06 max 1.58125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1581246 Ave neighs/atom = 395.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.374722665845, Press = 0.0510235276533917 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -11231.639 -11231.639 -11390.826 -11390.826 307.95974 307.95974 66704.881 66704.881 672.61035 672.61035 259000 -11224.605 -11224.605 -11387.66 -11387.66 315.4401 315.4401 66799.858 66799.858 -181.908 -181.908 Loop time of 23.5189 on 1 procs for 1000 steps with 4000 atoms Performance: 3.674 ns/day, 6.533 hours/ns, 42.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.316 | 23.316 | 23.316 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053497 | 0.053497 | 0.053497 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.13215 | 0.13215 | 0.13215 | 0.0 | 0.56 Other | | 0.01717 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5874e+06 ave 1.5874e+06 max 1.5874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587398 Ave neighs/atom = 396.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366628805559, Press = -0.081573835924808 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -11224.605 -11224.605 -11387.66 -11387.66 315.4401 315.4401 66799.858 66799.858 -181.908 -181.908 260000 -11230.44 -11230.44 -11392.063 -11392.063 312.67004 312.67004 66806.636 66806.636 -489.05821 -489.05821 Loop time of 23.7364 on 1 procs for 1000 steps with 4000 atoms Performance: 3.640 ns/day, 6.593 hours/ns, 42.129 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.532 | 23.532 | 23.532 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053948 | 0.053948 | 0.053948 | 0.0 | 0.23 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.13294 | 0.13294 | 0.13294 | 0.0 | 0.56 Other | | 0.01745 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58412e+06 ave 1.58412e+06 max 1.58412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584120 Ave neighs/atom = 396.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.364872376833, Press = 0.0824811232896739 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -11230.44 -11230.44 -11392.063 -11392.063 312.67004 312.67004 66806.636 66806.636 -489.05821 -489.05821 261000 -11225.141 -11225.141 -11387.549 -11387.549 314.18815 314.18815 66637.702 66637.702 1610.2055 1610.2055 Loop time of 23.688 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.580 hours/ns, 42.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.484 | 23.484 | 23.484 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053621 | 0.053621 | 0.053621 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13262 | 0.13262 | 0.13262 | 0.0 | 0.56 Other | | 0.01736 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5836e+06 ave 1.5836e+06 max 1.5836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583596 Ave neighs/atom = 395.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.35560621022, Press = -0.0287104982260877 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -11225.141 -11225.141 -11387.549 -11387.549 314.18815 314.18815 66637.702 66637.702 1610.2055 1610.2055 262000 -11229.384 -11229.384 -11390.334 -11390.334 311.37016 311.37016 66923.336 66923.336 -1684.7203 -1684.7203 Loop time of 25.1138 on 1 procs for 1000 steps with 4000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.901 | 24.901 | 24.901 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055887 | 0.055887 | 0.055887 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13822 | 0.13822 | 0.13822 | 0.0 | 0.55 Other | | 0.0183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58999e+06 ave 1.58999e+06 max 1.58999e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589988 Ave neighs/atom = 397.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.352168317659, Press = -0.169303888483179 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -11229.384 -11229.384 -11390.334 -11390.334 311.37016 311.37016 66923.336 66923.336 -1684.7203 -1684.7203 263000 -11224.119 -11224.119 -11386.947 -11386.947 315.00207 315.00207 66782.15 66782.15 48.648606 48.648606 Loop time of 24.0794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.588 ns/day, 6.689 hours/ns, 41.529 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.874 | 23.874 | 23.874 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054295 | 0.054295 | 0.054295 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13377 | 0.13377 | 0.13377 | 0.0 | 0.56 Other | | 0.01767 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.57942e+06 ave 1.57942e+06 max 1.57942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1579418 Ave neighs/atom = 394.854 Neighbor list builds = 0 Dangerous builds = 0 66780.2814649898 LAMMPS calculation completed