LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.304 3.304 3.304 Created orthogonal box = (0 0 0) to (33.04 33.04 33.04) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.0203371 secs Initial system volume: 36067.8354598608 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 = 8.15096 ghost atom cutoff = 8.15096 binsize = 4.07548, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16124.253 -16124.253 -16200 -16200 293.15 293.15 36067.835 36067.835 2243.2145 2243.2145 1000 -16046.91 -16046.91 -16121.009 -16121.009 286.7689 286.7689 36263.54 36263.54 173.91546 173.91546 Loop time of 19.9574 on 1 procs for 1000 steps with 2000 atoms Performance: 4.329 ns/day, 5.544 hours/ns, 50.107 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.712 | 19.712 | 19.712 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044998 | 0.044998 | 0.044998 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.94 Other | | 0.01182 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136000 Ave neighs/atom = 68 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) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16046.91 -16046.91 -16121.009 -16121.009 286.7689 286.7689 36263.54 36263.54 173.91546 173.91546 2000 -16045.399 -16045.399 -16121.111 -16121.111 293.01228 293.01228 36295.884 36295.884 -1382.0633 -1382.0633 Loop time of 20.4186 on 1 procs for 1000 steps with 2000 atoms Performance: 4.231 ns/day, 5.672 hours/ns, 48.975 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.101 | 20.101 | 20.101 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085827 | 0.085827 | 0.085827 | 0.0 | 0.42 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.19967 | 0.19967 | 0.19967 | 0.0 | 0.98 Other | | 0.03177 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128349 ave 128349 max 128349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128349 Ave neighs/atom = 64.1745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16066.692 -16066.692 -16132.873 -16132.873 256.12841 256.12841 36212.453 36212.453 1411.0662 1411.0662 3000 -16069.229 -16069.229 -16131.52 -16131.52 241.07064 241.07064 36214.231 36214.231 1105.3615 1105.3615 Loop time of 19.8273 on 1 procs for 1000 steps with 2000 atoms Performance: 4.358 ns/day, 5.508 hours/ns, 50.436 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.612 | 19.612 | 19.612 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045348 | 0.045348 | 0.045348 | 0.0 | 0.23 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.14815 | 0.14815 | 0.14815 | 0.0 | 0.75 Other | | 0.02153 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4158 ave 4158 max 4158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129007 ave 129007 max 129007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129007 Ave neighs/atom = 64.5035 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) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16069.229 -16069.229 -16131.52 -16131.52 241.07064 241.07064 36214.231 36214.231 1105.3615 1105.3615 4000 -16066.371 -16066.371 -16131.657 -16131.657 252.6627 252.6627 36220.165 36220.165 1156.0073 1156.0073 Loop time of 23.7628 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.601 hours/ns, 42.083 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.545 | 23.545 | 23.545 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045553 | 0.045553 | 0.045553 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.10013 | 0.10013 | 0.10013 | 0.0 | 0.42 Other | | 0.0717 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129366 ave 129366 max 129366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129366 Ave neighs/atom = 64.683 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) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16066.371 -16066.371 -16131.657 -16131.657 252.6627 252.6627 36220.165 36220.165 1156.0073 1156.0073 5000 -16068.948 -16068.948 -16134.272 -16134.272 252.80829 252.80829 36256.287 36256.287 -1049.9113 -1049.9113 Loop time of 24.0321 on 1 procs for 1000 steps with 2000 atoms Performance: 3.595 ns/day, 6.676 hours/ns, 41.611 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.608 | 23.608 | 23.608 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12599 | 0.12599 | 0.12599 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24609 | 0.24609 | 0.24609 | 0.0 | 1.02 Other | | 0.05177 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4149 ave 4149 max 4149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128850 ave 128850 max 128850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128850 Ave neighs/atom = 64.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 255.771342210901, Press = 124.073765428375 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16068.948 -16068.948 -16134.272 -16134.272 252.80829 252.80829 36256.287 36256.287 -1049.9113 -1049.9113 6000 -16068.671 -16068.671 -16133.558 -16133.558 251.11848 251.11848 36224.879 36224.879 587.293 587.293 Loop time of 24.3512 on 1 procs for 1000 steps with 2000 atoms Performance: 3.548 ns/day, 6.764 hours/ns, 41.066 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.041 | 24.041 | 24.041 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21267 | 0.21267 | 0.21267 | 0.0 | 0.87 Other | | 0.01166 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128796 ave 128796 max 128796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128796 Ave neighs/atom = 64.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.765521989813, Press = 8.86677961364782 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16068.671 -16068.671 -16133.558 -16133.558 251.11848 251.11848 36224.879 36224.879 587.293 587.293 7000 -16068.346 -16068.346 -16136.336 -16136.336 263.12723 263.12723 36242.316 36242.316 -447.71864 -447.71864 Loop time of 24.3716 on 1 procs for 1000 steps with 2000 atoms Performance: 3.545 ns/day, 6.770 hours/ns, 41.031 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.942 | 23.942 | 23.942 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12505 | 0.12505 | 0.12505 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29264 | 0.29264 | 0.29264 | 0.0 | 1.20 Other | | 0.01161 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129121 ave 129121 max 129121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129121 Ave neighs/atom = 64.5605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912160774759, Press = -4.88058369228152 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metmetal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16037.774 -16037.774 -16119.817 -16119.817 317.5155 317.5155 36272.502 36272.502 126.07906 126.07906 8000 -16034.94 -16034.94 -16119.153 -16119.153 325.90995 325.90995 36304.287 36304.287 -1456.0354 -1456.0354 Loop time of 23.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 3.606 ns/day, 6.655 hours/ns, 41.741 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.696 | 23.696 | 23.696 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045612 | 0.045612 | 0.045612 | 0.0 | 0.19 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.85 Other | | 0.01177 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128161 ave 128161 max 128161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128161 Ave neighs/atom = 64.0805 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.877531475464, Press = -3.68161263333486 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16034.94 -16034.94 -16119.153 -16119.153 325.90995 325.90995 36304.287 36304.287 -1456.0354 -1456.0354 9000 -16036.474 -16036.474 -16114.953 -16114.953 303.72348 303.72348 36203.868 36203.868 4077.6543 4077.6543 Loop time of 22.9839 on 1 procs for 1000 steps with 2000 atoms Performance: 3.759 ns/day, 6.384 hours/ns, 43.509 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.653 | 22.653 | 22.653 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085831 | 0.085831 | 0.085831 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23271 | 0.23271 | 0.23271 | 0.0 | 1.01 Other | | 0.01186 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4157 ave 4157 max 4157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128067 ave 128067 max 128067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128067 Ave neighs/atom = 64.0335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.591388382895, Press = 1.33442411205394 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16036.474 -16036.474 -16114.953 -16114.953 303.72348 303.72348 36203.868 36203.868 4077.6543 4077.6543 10000 -16036.288 -16036.288 -16115.436 -16115.436 306.30941 306.30941 36268.065 36268.065 732.00008 732.00008 Loop time of 23.4923 on 1 procs for 1000 steps with 2000 atoms Performance: 3.678 ns/day, 6.526 hours/ns, 42.567 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.261 | 23.261 | 23.261 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025957 | 0.025957 | 0.025957 | 0.0 | 0.11 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17378 | 0.17378 | 0.17378 | 0.0 | 0.74 Other | | 0.03188 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4172 ave 4172 max 4172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128562 ave 128562 max 128562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128562 Ave neighs/atom = 64.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.524897789075, Press = -13.1227792167188 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16036.288 -16036.288 -16115.436 -16115.436 306.30941 306.30941 36268.065 36268.065 732.00008 732.00008 11000 -16034.247 -16034.247 -16115.264 -16115.264 313.54181 313.54181 36277.407 36277.407 208.11086 208.11086 Loop time of 23.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.754 ns/day, 6.393 hours/ns, 43.449 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.744 | 22.744 | 22.744 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045645 | 0.045645 | 0.045645 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19302 | 0.19302 | 0.19302 | 0.0 | 0.84 Other | | 0.03221 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4168 ave 4168 max 4168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128175 ave 128175 max 128175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128175 Ave neighs/atom = 64.0875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377553912397, Press = -6.88772041308128 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16034.247 -16034.247 -16115.264 -16115.264 313.54181 313.54181 36277.407 36277.407 208.11086 208.11086 12000 -16034.629 -16034.629 -16118.04 -16118.04 322.80788 322.80788 36295.555 36295.555 -799.30143 -799.30143 Loop time of 23.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 3.644 ns/day, 6.586 hours/ns, 42.179 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.417 | 23.417 | 23.417 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045815 | 0.045815 | 0.045815 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21349 | 0.21349 | 0.21349 | 0.0 | 0.90 Other | | 0.0318 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128179 ave 128179 max 128179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128179 Ave neighs/atom = 64.0895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387984413737, Press = -11.2973404900994 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16034.629 -16034.629 -16118.04 -16118.04 322.80788 322.80788 36295.555 36295.555 -799.30143 -799.30143 13000 -16036.023 -16036.023 -16116.323 -16116.323 310.76832 310.76832 36335.98 36335.98 -2835.6685 -2835.6685 Loop time of 24.2917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.557 ns/day, 6.748 hours/ns, 41.166 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.002 | 24.002 | 24.002 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045666 | 0.045666 | 0.045666 | 0.0 | 0.19 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.23217 | 0.23217 | 0.23217 | 0.0 | 0.96 Other | | 0.01166 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128026 ave 128026 max 128026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128026 Ave neighs/atom = 64.013 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.554361631939, Press = -0.527623069231303 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16036.023 -16036.023 -16116.323 -16116.323 310.76832 310.76832 36335.98 36335.98 -2835.6685 -2835.6685 14000 -16033.605 -16033.605 -16118.372 -16118.372 328.05582 328.05582 36255.749 36255.749 1167.1109 1167.1109 Loop time of 27.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.185 ns/day, 7.535 hours/ns, 36.863 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.834 | 26.834 | 26.834 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085703 | 0.085703 | 0.085703 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17609 | 0.17609 | 0.17609 | 0.0 | 0.65 Other | | 0.03181 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127759 ave 127759 max 127759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127759 Ave neighs/atom = 63.8795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408530490138, Press = -4.82472346227386 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16033.605 -16033.605 -16118.372 -16118.372 328.05582 328.05582 36255.749 36255.749 1167.1109 1167.1109 15000 -16038.138 -16038.138 -16118.317 -16118.317 310.30144 310.30144 36302.497 36302.497 -1327.1657 -1327.1657 Loop time of 26.202 on 1 procs for 1000 steps with 2000 atoms Performance: 3.297 ns/day, 7.278 hours/ns, 38.165 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.83 | 25.83 | 25.83 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045299 | 0.045299 | 0.045299 | 0.0 | 0.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2937 | 0.2937 | 0.2937 | 0.0 | 1.12 Other | | 0.0327 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128369 ave 128369 max 128369 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128369 Ave neighs/atom = 64.1845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484561606408, Press = -4.72090588780105 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16038.138 -16038.138 -16118.317 -16118.317 310.30144 310.30144 36302.497 36302.497 -1327.1657 -1327.1657 16000 -16033.291 -16033.291 -16115.458 -16115.458 317.99374 317.99374 36330.25 36330.25 -2398.0671 -2398.0671 Loop time of 26.9118 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.476 hours/ns, 37.158 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.491 | 26.491 | 26.491 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045286 | 0.045286 | 0.045286 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36346 | 0.36346 | 0.36346 | 0.0 | 1.35 Other | | 0.01182 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4143 ave 4143 max 4143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128126 ave 128126 max 128126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128126 Ave neighs/atom = 64.063 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.448202000579, Press = -2.2150974380623 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16033.291 -16033.291 -16115.458 -16115.458 317.99374 317.99374 36330.25 36330.25 -2398.0671 -2398.0671 17000 -16037.76 -16037.76 -16112.819 -16112.819 290.48345 290.48345 36269.242 36269.242 791.5062 791.5062 Loop time of 30.0995 on 1 procs for 1000 steps with 2000 atoms Performance: 2.870 ns/day, 8.361 hours/ns, 33.223 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.661 | 29.661 | 29.661 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1459 | 0.1459 | 0.1459 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.28064 | 0.28064 | 0.28064 | 0.0 | 0.93 Other | | 0.01169 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127823 ave 127823 max 127823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127823 Ave neighs/atom = 63.9115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.568602952791, Press = 3.20406895841002 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16037.76 -16037.76 -16112.819 -16112.819 290.48345 290.48345 36269.242 36269.242 791.5062 791.5062 18000 -16037.013 -16037.013 -16115.656 -16115.656 304.35626 304.35626 36262.543 36262.543 904.50083 904.50083 Loop time of 29.8133 on 1 procs for 1000 steps with 2000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.542 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.476 | 29.476 | 29.476 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065971 | 0.065971 | 0.065971 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23991 | 0.23991 | 0.23991 | 0.0 | 0.80 Other | | 0.03156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128112 ave 128112 max 128112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128112 Ave neighs/atom = 64.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.403071161464, Press = -1.86150291212137 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16037.013 -16037.013 -16115.656 -16115.656 304.35626 304.35626 36262.543 36262.543 904.50083 904.50083 19000 -16037.455 -16037.455 -16119.984 -16119.984 319.39279 319.39279 36307.658 36307.658 -1760.7584 -1760.7584 Loop time of 29.7222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.256 hours/ns, 33.645 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.416 | 29.416 | 29.416 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085873 | 0.085873 | 0.085873 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.2088 | 0.2088 | 0.2088 | 0.0 | 0.70 Other | | 0.01152 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128275 ave 128275 max 128275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128275 Ave neighs/atom = 64.1375 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.49883570496, Press = -2.55921160050768 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16037.455 -16037.455 -16119.984 -16119.984 319.39279 319.39279 36307.658 36307.658 -1760.7584 -1760.7584 20000 -16036.904 -16036.904 -16116.411 -16116.411 307.70323 307.70323 36292.903 36292.903 -688.87306 -688.87306 Loop time of 28.6991 on 1 procs for 1000 steps with 2000 atoms Performance: 3.011 ns/day, 7.972 hours/ns, 34.844 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.181 | 28.181 | 28.181 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045831 | 0.045831 | 0.045831 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4404 | 0.4404 | 0.4404 | 0.0 | 1.53 Other | | 0.03185 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127945 ave 127945 max 127945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127945 Ave neighs/atom = 63.9725 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42307607001, Press = 1.47490503708605 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16036.904 -16036.904 -16116.411 -16116.411 307.70323 307.70323 36292.903 36292.903 -688.87306 -688.87306 21000 -16039.072 -16039.072 -16118.641 -16118.641 307.93752 307.93752 36230.958 36230.958 2312.2716 2312.2716 Loop time of 29.3015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.949 ns/day, 8.139 hours/ns, 34.128 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.917 | 28.917 | 28.917 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046248 | 0.046248 | 0.046248 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26114 | 0.26114 | 0.26114 | 0.0 | 0.89 Other | | 0.0769 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128058 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.376184877776, Press = -1.24463923690145 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16039.072 -16039.072 -16118.641 -16118.641 307.93752 307.93752 36230.958 36230.958 2312.2716 2312.2716 22000 -16035.609 -16035.609 -16117.231 -16117.231 315.883 315.883 36253.59 36253.59 1327.8846 1327.8846 Loop time of 28.3687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.046 ns/day, 7.880 hours/ns, 35.250 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.916 | 27.916 | 27.916 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10591 | 0.10591 | 0.10591 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29505 | 0.29505 | 0.29505 | 0.0 | 1.04 Other | | 0.05164 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4160 ave 4160 max 4160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128581 ave 128581 max 128581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128581 Ave neighs/atom = 64.2905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.337843474692, Press = -2.170450455328 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16035.609 -16035.609 -16117.231 -16117.231 315.883 315.883 36253.59 2.41341 -782.41341 23000 -16046.886 -16046.886 -16123.369 -16123.369 295.99602 295.99602 36266.151 36266.151 -110.88416 -110.88416 Loop time of 28.077 on 1 procs for 1000 steps with 2000 atoms Performance: 3.077 ns/day, 7.799 hours/ns, 35.616 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.779 | 27.779 | 27.779 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.17955 | 0.17955 | 0.17955 | 0.0 | 0.64 Other | | 0.01153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4171 ave 4171 max 4171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128309 ave 128309 max 128309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128309 Ave neighs/atom = 64.1545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.372808292748, Press = 2.54322961291789 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16046.886 -16046.886 -16123.369 -16123.369 295.99602 295.99602 36266.151 36266.151 -110.88416 -110.88416 24000 -16047.571 -16047.571 -16123.937 -16123.937 295.54633 295.54633 36263.551 36263.551 -44.58492 -44.58492 Loop time of 28.2072 on 1 procs for 1000 steps with 2000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.452 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.881 | 27.881 | 27.881 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025648 | 0.025648 | 0.025648 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24874 | 0.24874 | 0.24874 | 0.0 | 0.88 Other | | 0.05165 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4154 ave 4154 max 4154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128477 ave 128477 max 128477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128477 Ave neighs/atom = 64.2385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.297784966521, Press = 1.64283425982299 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16047.571 -16047.571 -16123.937 -16123.937 295.54633 295.54633 36263.551 36263.551 -44.58492 -44.58492 25000 -16047.192 -16047.192 -16120.628 -16120.628 284.2061 284.2061 36260.636 36260.636 364.4086 364.4086 Loop time of 25.6398 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.002 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.273 | 25.273 | 25.273 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085586 | 0.085586 | 0.085586 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24921 | 0.24921 | 0.24921 | 0.0 | 0.97 Other | | 0.03161 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128496 ave 128496 max 128496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128496 Ave neighs/atom = 64.248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.309764274261, Press = 2.00797663607637 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16047.192 -16047.192 -16120.628 -16120.628 284.2061 284.2061 36260.636 36260.636 364.4086 364.4086 26000 -16047.003 -16047.003 -16125.517 -16125.517 303.8562 303.8562 36237.356 36237.356 1132.8836 1132.8836 Loop time of 23.7389 on 1 procs for 1000 steps with 2000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.125 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.432 | 23.432 | 23.432 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085465 | 0.085465 | 0.085465 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.19005 | 0.19005 | 0.19005 | 0.0 | 0.80 Other | | 0.03176 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4159 ave 4159 max 4159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128367 ave 128367 max 128367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128367 Ave neighs/atom = 64.1835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.326951169742, Press = 0.532841015344382 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16047.003 -16047.003 -16125.517 -16125.517 303.8562 303.8562 36237.356 36237.356 1132.8836 1132.8836 27000 -16046.021 -16046.021 -16122.712 -16122.712 296.8057 296.8057 36252.591 36252.591 718.52604 718.52604 Loop time of 23.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.733 ns/day, 6.430 hours/ns, 43.203 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.829 | 22.829 | 22.829 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065183 | 0.065183 | 0.065183 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.21108 | 0.21108 | 0.21108 | 0.0 | 0.91 Other | | 0.04148 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4146 ave 4146 max 4146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128839 ave 128839 max 128839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128839 Ave neighs/atom = 64.4195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.333924808035, Press = 1.4698005906629 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16046.021 -16046.021 -16122.712 -16122.712 296.8057 296.8057 36252.591 36252.591 718.52604 718.52604 28000 -16049.155 -16049.155 -16125.368 -16125.368 294.9516 294.9516 36234.193 36234.193 1304.0924 1304.0924 Loop time of 23.3135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.706 ns/day, 6.476 hours/ns, 42.894 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.064 | 23.064 | 23.064 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025242 | 0.025242 | 0.025242 | 0.0 | 0.11 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.21257 | 0.21257 | 0.21257 | 0.0 | 0.91 Other | | 0.01155 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4162 ave 4162 max 4162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128398 ave 128398 max 128398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128398 Ave neighs/atom = 64.199 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.389553416989, Press = 1.93697410062555 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16049.155 -16049.155 -16125.368 -16125.368 294.9516 294.9516 36234.193 36234.193 1304.0924 1304.0924 29000 -16044.822 -16044.822 -16121.305 -16121.305 295.99803 295.99803 36212.934 36212.934 2795.0468 2795.0468 Loop time of 22.7983 on 1 procs for 1000 steps with 2000 atoms Performance: 3.790 ns/day, 6.333 hours/ns, 43.863 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.349 | 22.349 | 22.349 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.31232 | 0.31232 | 0.31232 | 0.0 | 1.37 Other | | 0.01174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4163 ave 4163 max 4163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128728 ave 128728 max 128728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128728 Ave neighs/atom = 64.364 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392862393345, Press = 2.24759336578222 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16044.822 -16044.822 -16121.305 -16121.305 295.99803 295.99803 36212.934 36212.934 2795.0468 2795.0468 30000 -16047.138 -16047.138 -16123.371 -16123.371 295.03004 295.03004 36189.466 36189.466 3848.9287 3848.9287 Loop time of 25.9879 on 1 procs for 1000 steps with 2000 atoms Performance: 3.325 ns/day, 7.219 hours/ns, 38.479 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.619 | 25.619 | 25.619 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.25185 | 0.25185 | 0.25185 | 0.0 | 0.97 Other | | 0.05171 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4153 ave 4153 max 4153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128854 ave 128854 max 128854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128854 Ave neighs/atom = 64.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359037352257, Press = 1.04175511417742 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16047.138 -16047.138 -16123.371 -16123.371 295.03004 295.03004 36189.466 36189.466 3848.9287 3848.9287 31000 -16044.782 -16044.782 -16120.197 -16120.197 291.86111 291.86111 36242.829 36242.829 1414.5531 1414.5531 Loop time of 26.5427 on 1 procs for 1000 steps with 2000 atoms Performance: 3.255 ns/day, 7.373 hours/ns, 37.675 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.173 | 26.173 | 26.173 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25274 | 0.25274 | 0.25274 | 0.0 | 0.95 Other | | 0.01154 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128888 ave 128888 max 128888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128888 Ave neighs/atom = 64.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.371196450483, Press = 0.932091726263106 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16044.782 -16044.782 -16120.197 -16120.197 291.86111 291.86111 36242.829 36242.829 1414.5531 1414.5531 32000 -16046.711 -16046.711 -16123.539 -16123.539 297.33107 297.33107 36243.298 36243.298 979.87426 979.87426 Loop time of 25.9434 on 1 procs for 1000 steps with 2000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.545 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.534 | 25.534 | 25.534 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065092 | 0.065092 | 0.065092 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29265 | 0.29265 | 0.29265 | 0.0 | 1.13 Other | | 0.05159 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128474 ave 128474 max 128474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128474 Ave neighs/atom = 64.237 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382382224411, Press = 0.754438372423686 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16046.711 -16046.711 -16123.539 -16123.539 297.33107 297.33107 36243.298 36243.298 979.87426 979.87426 33000 -16051.511 -16051.511 -16122.949 -16122.949 276.47347 276.47347 278.07432 278.07432 36240.037 36240.037 652.63863 652.63863 Loop time of 25.6318 on 1 procs for 1000 steps with 2000 atoms Performance: 3.371 ns/day, 7.120 hours/ns, 39.014 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.262 | 25.262 | 25.262 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06537 | 0.06537 | 0.06537 | 0.0 | 0.26 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29261 | 0.29261 | 0.29261 | 0.0 | 1.14 Other | | 0.01168 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4144 ave 4144 max 4144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128804 ave 128804 max 128804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128804 Ave neighs/atom = 64.402 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.379923644712, Press = -0.871916795936109 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16055.542 -16055.542 -16127.393 -16127.393 278.07432 278.07432 36240.037 36240.037 652.63863 652.63863 34000 -16059.667 -16059.667 -16128.764 -16128.764 267.41004 267.41004 36242.014 36242.014 323.31846 323.31846 Loop time of 25.3863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.052 hours/ns, 39.391 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 1.27 Other | | 0.01158 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128817 ave 128817 max 128817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128817 Ave neighs/atom = 64.4085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413272219723, Press = 0.205491319829625 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16059.667 -16059.667 -16128.764 -16128.764 267.41004 267.41004 36242.014 36242.014 323.31846 323.31846 35000 -16054.998 -16054.998 -16126.814 -16126.814 277.93378 277.93378 36284.142 36284.142 -1619.9687 -1619.9687 Loop time of 24.2514 on 1 procs for 1000 steps with 2000 atoms Performance: 3.563 ns/day, 6.736 hours/ns, 41.235 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.015 | 24.015 | 24.015 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.66 Other | | 0.01145 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4152 ave 4152 max 4152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128696 ave 128696 max 128696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128696 Ave neighs/atom = 64.348 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.455830351157, Press = 0.414621805402221 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16054.998 -16054.998 -16126.814 -16126.814 277.93378 277.93378 36284.142 36284.142 -1619.9687 -1619.9687 36000 -16058.224 -16058.224 -16127.021 -16127.021 266.25321 266.25321 36308.036 36308.036 -2908.6819 -2908.6819 Loop time of 24.5098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.525 ns/day, 6.808 hours/ns, 40.800 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.221 | 24.221 | 24.221 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085266 | 0.085266 | 0.085266 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 0.78 Other | | 0.01136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4141 ave 4141 max 4141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128437 ave 128437 max 128437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128437 Ave neighs/atom = 64.2185 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.466356993385, Press = -1.95817023536819 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16058.224 -16058.224 -16127.021 -16127.021 266.25321 266.25321 36308.036 36308.036 -2908.6819 -2908.6819 37000 -16059.288 -16059.288 -16128.278 -16128.278 266.99699 266.99699 36226.072 36226.072 1234.565 1234.565 Loop time of 23.5669 on 1 procs for 1000 steps with 2000 atoms Performance: 3.666 ns/day, 6.546 hours/ns, 42.432 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.123 | 23.123 | 23.123 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089573 | 0.089573 | 0.089573 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 1.45 Other | | 0.01156 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128285 ave 128285 max 128285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128285 Ave neighs/atom = 64.1425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41823663499, Press = -1.72721464049904 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16059.288 -16059.288 -16128.278 -16128.278 266.99699 266.99699 36226.072 36226.072 1234.565 1234.565 38000 -16055.644 -16055.644 -16128.548 -16128.548 282.14776 282.14776 36224.525 36224.525 1332.4507 1332.4507 Loop time of 23.1135 on 1 procs for 1000 steps with 2000 atoms Performance: 3.738 ns/day, 6.420 hours/ns, 43.265 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08492 | 0.08492 | 0.08492 | 0.0 | 0.37 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.22389 | 0.22389 | 0.22389 | 0.0 | 0.97 Other | | 0.03139 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4145 ave 4145 max 4145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128836 ave 128836 max 128836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128836 Ave neighs/atom = 64.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393525697154, Press = -0.296285378997538 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16055.644 -16055.644 -16128.548 -16128.548 282.14776 282.14776 36224.525 36224.525 1332.4507 1332.4507 39000 -16059.334 -16059.334 -16127.898 -16127.898 265.35041 265.35041 36263.162 36263.162 -691.94265 -691.94265 Loop time of 24.3749 on 1 procs for 1000 steps with 2000 atoms Performance: 3.545 ns/day, 6.771 hours/ns, 41.026 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.025 | 24.025 | 24.025 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10561 | 0.10561 | 0.10561 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20275 | 0.20275 | 0.20275 | 0.0 | 0.83 Other | | 0.04163 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4150 ave 4150 max 4150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128999 ave 128999 max 128999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128999 Ave neighs/atom = 64.4995 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338148743483, Press = -0.369703569168629 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16059.334 -16059.334 -16127.898 -16127.898 265.35041 265.35041 36263.162 36263.162 -691.94265 -691.94265 40000 -16054.932 -16054.932 -16125.827 -16125.827 274.36912 274.36912 36273.031 36273.031 -921.15761 -921.15761 Loop time of 22.6147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.821 ns/day, 6.282 hours/ns, 44.219 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.413 | 22.413 | 22.413 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025336 | 0.025336 | 0.025336 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.73 Other | | 0.01137 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128666 ave 128666 max 128666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128666 Ave neighs/atom = 64.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347277576194, Press = -0.984525947083389 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16054.932 -16054.932 -16125.827 -16125.827 274.36912 274.36912 36273.031 36273.031 -921.15761 -921.15761 41000 -16058.406 -16058.406 -16128.808 -16128.808 272.46508 272.46508 36235.718 36235.718 638.23724 638.23724 Loop time of 22.8848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.775 ns/day, 6.357 hours/ns, 43.697 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.577 | 22.577 | 22.577 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054764 | 0.054764 | 0.054764 | 0.0 | 0.24 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.22155 | 0.22155 | 0.22155 | 0.0 | 0.97 Other | | 0.03144 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4156 ave 4156 max 4156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128414 ave 128414 max 128414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128414 Ave neighs/atom = 64.207 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391481410597, Press = -1.93826106351951 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16058.406 -16058.406 -16128.808 -16128.808 272.46508 272.46508 36235.718 36235.718 638.23724 638.23724 42000 -16056.079 -16056.079 -16128.416 -16128.416 279.95043 279.95043 36207.411 36207.411 2224.8818 2224.8818 Loop time of 23.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.628 hours/ns, 41.911 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.531 | 23.531 | 23.531 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065204 | 0.065204 | 0.065204 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21155 | 0.21155 | 0.21155 | 0.0 | 0.89 Other | | 0.05209 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128870 ave 128870 max 128870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128870 Ave neighs/atom = 64.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40940211663, Press = 0.144210471379366 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16056.079 -16056.079 -16128.416 -16128.416 279.95043 279.95043 36207.411 36207.411 2224.8818 2224.8818 43000 -16056.077 -16056.077 -16127.934 -16127.934 278.09633 278.09633 36270.985 36270.985 -963.2006 -963.2006 Loop time of 23.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.704 ns/day, 6.479 hours/ns, 42.874 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.915 | 22.915 | 22.915 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08459 | 0.08459 | 0.08459 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29309 | 0.29309 | 0.29309 | 0.0 | 1.26 Other | | 0.03139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4140 ave 4140 max 4140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128931 ave 128931 max 128931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128931 Ave neighs/atom = 64.4655 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.468810918662, Press = 0.255550248715571 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16056.077 -16056.077 -16127.934 -16127.934 278.09633 278.09633 36270.985 36270.985 -963.2006 -963.2006 44000 -16057.253 -16057.253 -16128.37 -16128.37 275.22989 275.22989 36285.282 36285.282 -1758.3838 -1758.3838 Loop time of 22.619 on 1 procs for 1000 steps with 2000 atoms Performance: 3.820 ns/day, 6.283 hours/ns, 44.211 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.411 | 22.411 | 22.411 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045007 | 0.045007 | 0.045007 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15209 | 0.15209 | 0.15209 | 0.0 | 0.67 Other | | 0.01134 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4155 ave 4155 max 4155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128466 ave 128466 max 128466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128466 Ave neighs/atom = 64.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.417243833512, Press = -0.498726797147002 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16057.253 -16057.253 -16128.37 -16128.37 275.22989 275.22989 36285.282 36285.282 -1758.3838 -1758.3838 45000 -16057.294 -16057.294 -16128.255 -16128.255 274.62742 274.62742 36259.332 36259.332 -467.07456 -467.07456 Loop time of 25.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.847 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.866 | 24.866 | 24.866 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065143 | 0.065143 | 0.065143 | 0.0 | 0.26 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.61 Other | | 0.01142 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4147 ave 4147 max 4147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128392 ave 128392 max 128392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128392 Ave neighs/atom = 64.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357041478874, Press = -1.2441541413452 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16057.294 -16057.294 -16128.255 -16128.255 274.62742 274.62742 36259.332 36259.332 -467.07456 -467.07456 46000 -16060.142 -16060.142 -16128.182 -16128.182 263.32456 263.32456 36181.668 36181.668 3514.4094 3514.4094 Loop time of 23.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 3.655 ns/day, 6.567 hours/ns, 42.299 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.372 | 23.372 | 23.372 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045201 | 0.045201 | 0.045201 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19225 | 0.19225 | 0.19225 | 0.0 | 0.81 Other | | 0.03146 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128589 ave 128589 max 128589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128589 Ave neighs/atom = 64.2945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.340334612676, Press = -0.208210116815754 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16060.142 -16060.142 -16128.182 -16128.182 263.32456 263.32456 36181.668 36181.668 3514.4094 3514.4094 47000 -16060.102 -16060.102 -16128.548 -16128.548 264.89165 264.89165 36229.768 36229.768 912.9111 912.9111 Loop time of 24.1963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.571 ns/day, 6.721 hours/ns, 41.329 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.828 | 23.828 | 23.828 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044918 | 0.044918 | 0.044918 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27184 | 0.27184 | 0.27184 | 0.0 | 1.12 Other | | 0.05151 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 129183 ave 129183 max 129183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 129183 Ave neighs/atom = 64.5915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.313654055033, Press = 0.664269015165885 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16060.102 -16060.102 -16128.548 -16128.548 264.89165 264.89165 36229.768 36229.768 912.9111 912.9111 48000 -16058.038 -16058.038 -16128.292 -16128.292 271.89047 271.89047 36267.578 36267.578 -904.27751 -904.27751 Loop time of 23.3548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.699 ns/day, 6.487 hours/ns, 42.818 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.067 | 23.067 | 23.067 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044866 | 0.044866 | 0.044866 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2119 | 0.2119 | 0.2119 | 0.0 | 0.91 Other | | 0.03139 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4142 ave 4142 max 4142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128905 ave 128905 max 128905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128905 Ave neighs/atom = 64.4525 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33285597181, Press = -0.35858833802947 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.35 | 6.35 | 6.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16058.038 -16058.038 -16128.292 -16128.292 271.89047 271.89047 36267.578 36267.578 -904.27751 -904.27751 49000 -16058.339 -16058.339 -16129.486 -16129.486 275.34656 275.34656 36249.715 36249.715 -88.425597 -88.425597 Loop time of 23.645 on 1 procs for 1000 steps with 2000 atoms Performance: 3.654 ns/day, 6.568 hours/ns, 42.292 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.317 | 23.317 | 23.317 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044953 | 0.044953 | 0.044953 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 0.98 Other | | 0.05148 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4151 ave 4151 max 4151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 128575 ave 128575 max 128575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128575 Ave neighs/atom = 64.2875 Neighbor list builds = 0 Dangerous builds = 0 36250.2805004202 LAMMPS calculation completed