LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.03204 4.03204 4.03204 Created orthogonal box = (0 0 0) to (40.3204 40.3204 40.3204) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000484943 secs Initial system volume: 65550.1844172088 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 = 8.68 ghost atom cutoff = 8.68 binsize = 4.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.68 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.655 -13267.655 -13439.864 -13439.864 333.15 333.15 65550.184 65550.184 2806.0741 2806.0741 1000 -13088.771 -13088.771 -13262.181 -13262.181 335.47472 335.47472 66561.93 66561.93 1479.363 1479.363 Loop time of 30.3946 on 1 procs for 1000 steps with 4000 atoms Performance: 2.843 ns/day, 8.443 hours/ns, 32.901 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.766 | 29.766 | 29.766 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1916 | 0.1916 | 0.1916 | 0.0 | 0.63 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.41596 | 0.41596 | 0.41596 | 0.0 | 1.37 Other | | 0.02084 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13088.771 -13088.771 -13262.181 -13262.181 335.47472 335.47472 66561.93 66561.93 1479.363 1479.363 2000 -13098.2 -13098.2 -13272.308 -13272.308 336.82367 336.82367 66610.299 66610.299 199.58616 199.58616 Loop time of 32.6991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.642 ns/day, 9.083 hours/ns, 30.582 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.262 | 32.262 | 32.262 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10564 | 0.10564 | 0.10564 | 0.0 | 0.32 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.31063 | 0.31063 | 0.31063 | 0.0 | 0.95 Other | | 0.02078 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663712 ave 663712 max 663712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663712 Ave neighs/atom = 165.928 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13180.063 -13180.063 -13311.892 -13311.892 255.03187 255.03187 66426.977 66426.977 -298.39381 -298.39381 3000 -13181.475 -13181.475 -13312.641 -13312.641 253.74829 253.74829 66403.446 66403.446 58.484337 58.484337 Loop time of 31.8305 on 1 procs for 1000 steps with 4000 atoms Performance: 2.714 ns/day, 8.842 hours/ns, 31.416 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.269 | 31.269 | 31.269 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15174 | 0.15174 | 0.15174 | 0.0 | 0.48 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31897 | 0.31897 | 0.31897 | 0.0 | 1.00 Other | | 0.09073 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670680 ave 670680 max 670680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670680 Ave neighs/atom = 167.67 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13181.475 -13181.475 -13312.641 -13312.641 253.74829 253.74829 66403.446 66403.446 58.484337 58.484337 4000 -13176.445 -13176.445 -13308.943 -13308.943 256.3259 256.3259 66465.818 66465.818 -498.75053 -498.75053 Loop time of 28.8396 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.011 hours/ns, 34.675 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.287 | 28.287 | 28.287 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15181 | 0.15181 | 0.15181 | 0.0 | 0.53 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.34029 | 0.34029 | 0.34029 | 0.0 | 1.18 Other | | 0.06089 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671012 ave 671012 max 671012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671012 Ave neighs/atom = 167.753 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13176.445 -13176.445 -13308.943 -13308.943 256.3259 256.3259 66465.818 66465.818 -498.75053 -498.75053 5000 -13183.401 -13183.401 -13310.478 -13310.478 245.84023 245.84023 66485.27 66485.27 -996.59337 -996.59337 Loop time of 29.3788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.161 hours/ns, 34.038 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29236 | 0.29236 | 0.29236 | 0.0 | 1.00 Other | | 0.04073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670576 ave 670576 max 670576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670576 Ave neighs/atom = 167.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.098968003262, Press = 282.753931030303 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13183.401 -13183.401 -13310.478 -13310.478 245.84023 245.84023 66485.27 66485.27 -996.59337 -996.59337 6000 -13176.805 -13176.805 -13308.278 -13308.278 254.3425 254.3425 66406.779 66406.779 344.94193 344.94193 Loop time of 27.4904 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.636 hours/ns, 36.376 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.88 | 26.88 | 26.88 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091745 | 0.091745 | 0.091745 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45708 | 0.45708 | 0.45708 | 0.0 | 1.66 Other | | 0.0611 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669530 ave 669530 max 669530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669530 Ave neighs/atom = 167.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.070699311069, Press = 49.7397142189584 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13176.805 -13176.805 -13308.278 -13308.278 254.3425 254.3425 66406.779 66406.779 344.94193 344.94193 7000 -13182.019 -13182.019 -13313.166 -13313.166 253.71309 253.71309 66323.582 66323.582 1221.3319 1221.3319 Loop time of 26.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.212 ns/day, 7.472 hours/ns, 37.174 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.331 | 26.331 | 26.331 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20165 | 0.20165 | 0.20165 | 0.0 | 0.75 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32641 | 0.32641 | 0.32641 | 0.0 | 1.21 Other | | 0.04096 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670540 ave 670540 max 670540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670540 Ave neighs/atom = 167.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961268685641, Press = 9.08359148483472 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13182.019 -13182.019 -13313.166 -13313.166 253.71309 253.71309 66323.582 66323.582 1221.3319 1221.3319 8000 -13182.118 -13182.118 -13309.15 -13309.15 245.75157 245.75157 66414.138 66414.138 128.68666 128.68666 Loop time of 26.1833 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.273 hours/ns, 38.192 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.708 | 25.708 | 25.708 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071461 | 0.071461 | 0.071461 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36251 | 0.36251 | 0.36251 | 0.0 | 1.38 Other | | 0.04109 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 672694 ave 672694 max 672694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 672694 Ave neighs/atom = 168.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.885021218106, Press = 1.7667080285427 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13182.118 -13182.118 -13309.15 -13309.15 245.75157 245.75157 66414.138 66414.138 128.68666 128.68666 9000 -13177.668 -13177.668 -13308.31 -13308.31 252.73632 252.73632 66483.708 66483.708 -707.03733 -707.03733 Loop time of 23.551 on 1 procs for 1000 steps with 4000 atoms Performance: 3.669 ns/day, 6.542 hours/ns, 42.461 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.196 | 23.196 | 23.196 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11152 | 0.11152 | 0.11152 | 0.0 | 0.47 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20533 | 0.20533 | 0.20533 | 0.0 | 0.87 Other | | 0.03789 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670290 ave 670290 max 670290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670290 Ave neighs/atom = 167.572 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.546441542304, Press = 4.22259813561051 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13177.668 -13177.668 -13308.31 -13308.31 252.73632 252.73632 66483.708 66483.708 -707.03733 -707.03733 10000 -13182.656 -13182.656 -13312.705 -13312.705 251.588326974 275.6974 66493.842 66493.842 -170.29972 -170.29972 Loop time of 25.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.087 hours/ns, 39.196 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.864 | 24.864 | 24.864 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21203 | 0.21203 | 0.21203 | 0.0 | 0.83 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.39615 | 0.39615 | 0.39615 | 0.0 | 1.55 Other | | 0.04076 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668164 ave 668164 max 668164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668164 Ave neighs/atom = 167.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.982829899866, Press = 2.85921041901663 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13156.184 -13156.184 -13298.695 -13298.695 275.6974 275.6974 66493.842 66493.842 -170.29972 -170.29972 11000 -13157.444 -13157.444 -13299.907 -13299.907 275.60349 275.60349 66480.008 66480.008 116.89265 116.89265 Loop time of 28.7024 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.973 hours/ns, 34.840 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.194 | 28.194 | 28.194 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36061 | 0.36061 | 0.36061 | 0.0 | 1.26 Other | | 0.02532 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668760 ave 668760 max 668760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668760 Ave neighs/atom = 167.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.207953171292, Press = -0.422871466861908 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13157.444 -13157.444 -13299.907 -13299.907 275.60349 275.60349 66480.008 66480.008 116.89265 116.89265 12000 -13156.387 -13156.387 -13300.213 -13300.213 278.24098 278.24098 66423.255 66423.255 714.1124 714.1124 Loop time of 39.491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.970 hours/ns, 25.322 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.802 | 38.802 | 38.802 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19329 | 0.19329 | 0.19329 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45375 | 0.45375 | 0.45375 | 0.0 | 1.15 Other | | 0.0415 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668120 ave 668120 max 668120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668120 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314508886237, Press = -0.36057643212981 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13156.387 -13156.387 -13300.213 -13300.213 278.24098 278.24098 66423.255 66423.255 714.1124 714.1124 13000 -13160.27 -13160.27 -13300.432 -13300.432 271.15384 271.15384 66611.438 66611.438 -2045.5743 -2045.5743 Loop time of 40.8087 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.336 hours/ns, 24.505 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.014 | 40.014 | 40.014 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22914 | 0.22914 | 0.22914 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45393 | 0.45393 | 0.45393 | 0.0 | 1.11 Other | | 0.1113 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669248 ave 669248 max 669248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669248 Ave neighs/atom = 167.312 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352207034887, Press = -0.88655779125449 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13160.27 -13160.27 -13300.432 -13300.432 271.15384 271.15384 66611.438 66611.438 -2045.5743 -2045.5743 14000 -13158.071 -13158.071 -13301.051 -13301.051 276.60373 276.60373 66381.585 66381.585 1253.0271 1253.0271 Loop time of 44.3988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.523 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.644 | 43.644 | 43.644 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46943 | 0.46943 | 0.46943 | 0.0 | 1.06 Other | | 0.1419 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666496 ave 666496 max 666496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666496 Ave neighs/atom = 166.624 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.299039020741, Press = 1.18160009285718 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13158.071 -13158.071 -13301.051 -13301.051 276.60373 276.60373 66381.585 66381.585 1253.0271 1253.0271 15000 -13161.76 -13161.76 -13299.544 -13299.544 266.55238 266.55238 66529.537 66529.537 -751.65793 -751.65793 Loop time of 45.6875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.891 ns/day, 12.691 hours/ns, 21.888 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.949 | 44.949 | 44.949 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13335 | 0.13335 | 0.13335 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51402 | 0.51402 | 0.51402 | 0.0 | 1.13 Other | | 0.09127 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669890 ave 669890 max 669890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669890 Ave neighs/atom = 167.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160878148776, Press = -0.948183345337896 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13161.76 -13161.76 -13299.544 -13299.544 266.55238 266.55238 66529.537 66529.537 -751.65793 -751.65793 16000 -13158.53 -13158.53 -13299.901 -13299.901 273.49109 273.49109 66445.472 66445.472 407.19077 407.19077 Loop time of 46.3151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.865 ns/day, 12.865 hours/ns, 21.591 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.451 | 45.451 | 45.451 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18364 | 0.18364 | 0.18364 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.63905 | 0.63905 | 0.63905 | 0.0 | 1.38 Other | | 0.04154 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 667572 ave 667572 max 667572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 667572 Ave neighs/atom = 166.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.002904454953, Press = 1.73167768570328 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13158.53 -13158.53 -13299.901 -13299.901 273.49109 273.49109 66445.472 66445.472 407.19077 407.19077 17000 -13161.011 -13161.011 -13300.026 -13300.026 268.93419 268.93419 66475.744 66475.744 22.350815 22.350815 Loop time of 49.4407 on 1 procs for 1000 steps with 4000 atoms Performance: 1.748 ns/day, 13.734 hours/ns, 20.226 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.777 | 48.777 | 48.777 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14279 | 0.14279 | 0.14279 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44986 | 0.44986 | 0.44986 | 0.0 | 0.91 Other | | 0.07135 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668962 ave 668962 max 668962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668962 Ave neighs/atom = 167.24 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.981029639969, Press = -2.05262119391256 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13161.011 -13161.011 -13300.026 -13300.026 268.93419 268.93419 66475.744 66475.744 22.350815 22.350815 18000 -13159.59 -13159.59 -13299.271 -13299.271 270.22133 270.22133 66494.339 66494.339 -44.172979 -44.172979 Loop time of 48.226 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.396 hours/ns, 20.736 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.49 | 47.49 | 47.49 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52212 | 0.52212 | 0.52212 | 0.0 | 1.08 Other | | 0.07164 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668718 ave 668718 max 668718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668718 Ave neighs/atom = 167.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.129691237432, Press = 5.74421793882573 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13159.59 -13159.59 -13299.271 -13299.271 270.22133 270.22133 66494.339 66494.339 -44.172979 -44.172979 19000 -13154.532 -13154.532 -13297.078 -13297.078 275.7635 275.7635 66457.887 66457.887 446.47232 446.47232 Loop time of 45.2586 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.572 hours/ns, 22.095 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.521 | 44.521 | 44.521 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4917 | 0.4917 | 0.4917 | 0.0 | 1.09 Other | | 0.0417 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668578 ave 668578 max 668578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668578 Ave neighs/atom = 167.144 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.192233086806, Press = -2.25253465511977 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13154.532 -13154.532 -13297.078 -13297.078 275.7635 275.7635 66457.887 66457.887 446.47232 446.47232 20000 -13159.584 -13159.584 -13300.315 -13300.315 272.25334 272.25334 66498.255 66498.255 -320.02877 -320.02877 Loop time of 46.1625 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.823 hours/ns, 21.663 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.186 | 45.186 | 45.186 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25386 | 0.25386 | 0.25386 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.62082 | 0.62082 | 0.62082 | 0.0 | 1.34 Other | | 0.1014 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668446 ave 668446 max 668446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668446 Ave neighs/atom = 167.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.229213729482, Press = 2.08818123755395 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13159.584 -13159.584 -13300.315 -13300.315 272.25334 272.25334 66498.255 66498.255 -320.02877 -320.02877 21000 -13156.671 -13156.671 -13299.977 -13299.977 277.23631 277.23631 66427.78 66427.78 729.14382 729.14382 Loop time of 45.819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.886 ns/day, 12.727 hours/ns, 21.825 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.163 | 45.163 | 45.163 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15355 | 0.15355 | 0.15355 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46044 | 0.46044 | 0.46044 | 0.0 | 1.00 Other | | 0.04164 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 668294 ave 668294 max 668294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 668294 Ave neighs/atom = 167.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.232950435696, Press = -0.953791986405847 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13156.671 -13156.671 -13299.977 -13299.977 277.23631 277.23631 66427.78 66427.78 729.14382 729.14382 22000 -13162.748 -13162.748 -13301.882 -13301.882 269.16462 269.16462 66528.571 66528.571 -893.53391 -893.53391 Loop time of 46.8437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.012 hours6 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.818 | 42.818 | 42.818 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44365 | 0.44365 | 0.44365 | 0.0 | 1.02 Other | | 0.0815 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671306 ave 671306 max 671306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671306 Ave neighs/atom = 167.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.227264897232, Press = 1.34050220792495 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13178.767 -13178.767 -13308.479 -13308.479 250.93672 250.93672 66296.449 66296.449 1727.9992 1727.9992 23000 -13182.279 -13182.279 -13312.122 -13312.122 251.19086 251.19086 66412.303 66412.303 -3.3789779 -3.3789779 Loop time of 44.1108 on 1 procs for 1000 steps with 4000 atoms Performance: 1.959 ns/day, 12.253 hours/ns, 22.670 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.314 | 43.314 | 43.314 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19304 | 0.19304 | 0.19304 | 0.0 | 0.44 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54214 | 0.54214 | 0.54214 | 0.0 | 1.23 Other | | 0.06147 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671882 ave 671882 max 671882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671882 Ave neighs/atom = 167.97 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.192095909501, Press = -0.694557489498867 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13182.279 -13182.279 -13312.122 -13312.122 251.19086 251.19086 66412.303 66412.303 -3.3789779 -3.3789779 24000 -13176.972 -13176.972 -13309.471 -13309.471 256.32798 256.32798 66485.14 66485.14 -756.88407 -756.88407 Loop time of 41.905 on 1 procs for 1000 steps with 4000 atoms Performance: 2.062 ns/day, 11.640 hours/ns, 23.863 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 | 41.287 | 41.287 | 41.287 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13364 | 0.13364 | 0.13364 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38983 | 0.38983 | 0.38983 | 0.0 | 0.93 Other | | 0.09485 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671058 ave 671058 max 671058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671058 Ave neighs/atom = 167.764 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.088950059116, Press = 1.30007565962524 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13176.972 -13176.972 -13309.471 -13309.471 256.32798 256.32798 66485.14 66485.14 -756.88407 -756.88407 25000 -13180.431 -13180.431 -13309.827 -13309.827 250.32365 250.32365 66412.493 66412.493 155.87185 155.87185 Loop time of 42.2336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.046 ns/day, 11.732 hours/ns, 23.678 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.387 | 41.387 | 41.387 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22229 | 0.22229 | 0.22229 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58225 | 0.58225 | 0.58225 | 0.0 | 1.38 Other | | 0.04225 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 669826 ave 669826 max 669826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 669826 Ave neighs/atom = 167.457 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.140839796624, Press = 1.77176879700838 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13180.431 -13180.431 -13309.827 -13309.827 250.32365 250.32365 66412.493 66412.493 155.87185 155.87185 26000 -13175.804 -13175.804 -13309.951 -13309.951 259.51579 259.51579 66388.935 66388.935 553.16499 553.16499 Loop time of 44.3528 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.320 hours/ns, 22.546 timesteps/s 30.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.572 | 43.572 | 43.572 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12323 | 0.12323 | 0.12323 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.63324 | 0.63324 | 0.63324 | 0.0 | 1.43 Other | | 0.0244 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670922 ave 670922 max 670922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670922 Ave neighs/atom = 167.731 Neighbor list builds = 0 Dangerous builds = 0 66422.0772114373 LAMMPS calculation completed ss = 0.454446027157029 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13118.076 -13118.076 -13280.538 -13280.538 314.2933 314.2933 66667.8 66667.81397 27000 -13095.318 -13095.318 -13268.521 -13268.521 335.07326 335.07326 66659.182 66659.182 -270.04892 -270.04892 Loop time of 41.6069 on 1 procs for 1000 steps with 4000 atoms Performance: 2.077 ns/day, 11.557 hours/ns, 24.035 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.788 | 40.788 | 40.788 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30438 | 0.30438 | 0.30438 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4935 | 0.4935 | 0.4935 | 0.0 | 1.19 Other | | 0.02143 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663774 ave 663774 max 663774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663774 Ave neighs/atom = 165.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932682952575, Press = -0.265396753927737 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13095.318 -13095.318 -13268.521 -13268.521 335.07326 335.07326 66659.182 66659.182 -270.04892 -270.04892 28000 -13097.648 -13097.648 -13271.94 -13271.94 337.17821 337.17821 66634.373 66634.373 61.409389 61.409389 Loop time of 40.2395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.147 ns/day, 11.178 hours/ns, 24.851 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 | 39.532 | 39.532 | 39.532 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11352 | 0.11352 | 0.11352 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5324 | 0.5324 | 0.5324 | 0.0 | 1.32 Other | | 0.06142 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662580 ave 662580 max 662580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662580 Ave neighs/atom = 165.645 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943212406277, Press = -0.417480672367287 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13097.648 -13097.648 -13271.94 -13271.94 337.17821 337.17821 66634.373 66634.373 61.409389 61.409389 29000 -13093.367 -13093.367 -13266.841 -13266.841 335.59875 335.59875 66693.224 66693.224 -498.90976 -498.90976 Loop time of 40.3391 on 1 procs for 1000 steps with 4000 atoms Performance: 2.142 ns/day, 11.205 hours/ns, 24.790 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15361 | 0.15361 | 0.15361 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.40| 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59603 | 0.59603 | 0.59603 | 0.0 | 1.55 Other | | 0.06181 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665164 ave 665164 max 665164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665164 Ave neighs/atom = 166.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377391644136, Press = -0.076743632155307 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13113.489 -13113.489 -13276.444 -13276.444 315.24782 315.24782 66576.697 66576.697 468.78215 468.78215 30000 -13121.285 -13121.285 -13283.333 -13283.333 313.49302 313.49302 66536.619 66536.619 550.285 550.285 Loop time of 42.4278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.569 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.607 | 41.607 | 41.607 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24464 | 0.24464 | 0.24464 | 0.0 | 0.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.55446 | 0.55446 | 0.55446 | 0.0 | 1.31 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664594 ave 664594 max 664594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664594 Ave neighs/atom = 166.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.39270639797, Press = 0.223112471801895 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13121.285 -13121.285 -13283.333 -13283.333 313.49302 313.49302 66536.619 66536.619 550.285 550.285 31000 -13108.841 -13108.841 -13274.496 -13274.496 320.47171 320.47171 66606.219 66606.219 8.1805537 8.1805537 Loop time of 41.333 on 1 procs for 1000 steps with 4000 atoms Performance: 2.090 ns/day, 11.481 hours/ns, 24.194 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.638 | 40.638 | 40.638 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17438 | 0.17438 | 0.17438 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45863 | 0.45863 | 0.45863 | 0.0 | 1.11 Other | | 0.06199 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665688 ave 665688 max 665688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665688 Ave neighs/atom = 166.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.421174685211, Press = 1.09172005932447 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13108.841 -13108.841 -13274.496 -13274.496 320.47171 320.47171 66606.219 66606.219 8.1805537 8.1805537 32000 -13118.177 -13118.177 -13278.125 -13278.125 309.43006 309.43006 66628.693 66628.693 -490.74255 -490.74255 Loop time of 43.5248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.985 ns/day, 12.090 hours/ns, 22.975 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.826 | 42.826 | 42.826 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12354 | 0.12354 | 0.12354 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.53358 | 0.53358 | 0.53358 | 0.0 | 1.23 Other | | 0.0416 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663676 ave 663676 max 663676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663676 Ave neighs/atom = 165.919 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.48641123377, Press = 1.05074007679774 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13118.177 -13118.177 -13278.125 -13278.125 309.43006 309.43006 66628.693 66628.693 -490.74255 -490.74255 33000 -13113.503 -13113.503 -13275.588 -13275.588 313.56435 313.56435 66691.847 66691.847 -1180.1026 -1180.1026 Loop time of 38.4758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.246 ns/day, 10.688 hours/ns, 25.990 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.867 | 37.867 | 37.867 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17396 | 0.17396 | 0.17396 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37304 | 0.37304 | 0.37304 | 0.0 | 0.97 Other | | 0.06193 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664336 ave 664336 max 664336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664336 Ave neighs/atom = 166.084 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.496887844309, Press = -0.622814994520969 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13113.503 -13113.503 -13275.588 -13275.588 313.56435 313.56435 66691.847 66691.847 -1180.1026 -1180.1026 34000 -13120.009 -13120.009 -13280.935 -13280.935 311.32312 311.32312 66606.378 66606.378 -492.38031 -492.38031 Loop time of 38.4202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.672 hours/ns, 26.028 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.773 | 37.773 | 37.773 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47246 | 0.47246 | 0.47246 | 0.0 | 1.23 Other | | 0.04152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662732 ave 662732 max 662732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662732 Ave neighs/atom = 165.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506912049033, Press = -0.900986239499456 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13120.009 -13120.009 -13280.935 -13280.935 311.32312 311.32312 66606.378 66606.378 -492.38031 -492.38031 35000 -13112.924 -13112.924 -13278.837 -13278.837 320.97042 320.97042 66598.637 66598.637 -77.220321 -77.220321 Loop time of 36.7623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.350 ns/day, 10.212 hours/ns, 27.202 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 | 36.065 | 36.065 | 36.065 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13076 | 0.13076 | 0.13076 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.54513 | 0.54513 | 0.54513 | 0.0 | 1.48 Other | | 0.0218 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664420 ave 664420 max 664420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664420 Ave neighs/atom = 166.105 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.497387330485, Press = -0.315079784932879 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13112.924 -13112.924 -13278.837 -13278.837 320.97042 320.97042 66598.637 66598.637 -77.220321 -77.220321 36000 -13119.354 -13119.354 -13282.945 -13282.945 316.477 316.477 66546.239 66546.239 542.48579 542.48579 Loop time of 36.017 on 1 procs for 1000 steps with 4000 atoms Performance: 2.399 ns/day, 10.005 hours/ns, 27.765 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.412 | 35.412 | 35.412 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13315 | 0.13315 | 0.13315 | 0.0 | 0.37 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39044 | 0.39044 | 0.39044 | 0.0 | 1.08 Other | | 0.08174 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664886 ave 664886 max 664886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664886 Ave neighs/atom = 166.221 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490762238854, Press = -0.119224463578595 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13119.354 -13119.354 -13282.945 -13282.945 316.477 316.477 66546.239 66546.239 542.48579 542.48579 37000 -13116.561 -13116.561 -13281.198 -13281.198 318.50197 318.50197 66579.274 66579.274 -89.651624 -89.651624 Loop time of 35.3438 on 1 procs for 1000 steps with 4000 atoms Performance: 2.445 ns/day, 9.818 hours/ns, 28.294 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.726 | 34.726 | 34.726 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093434 | 0.093434 | 0.093434 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.4823 | 0.4823 | 0.4823 | 0.0 | 1.36 Other | | 0.04181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665672 ave 665672 max 665672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665672 Ave neighs/atom = 166.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.501302056439, Press = 0.699292296874635 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13116.561 -13116.561 -13281.198 -13281.198 318.50197 318.50197 66579.274 66579.274 -89.651624 -89.651624 38000 -13120.328 -13120.328 -13281.141 -13281.141 311.10363 311.10363 66757.232 66757.232 -2466.2802 -2466.2802 Loop time of 34.9478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.472 ns/day, 9.708 hours/ns, 28.614 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 | 34.459 | 34.459 | 34.459 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.38 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31216 | 0.31216 | 0.31216 | 0.0 | 0.89 Other | | 0.04181 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664870 ave 664870 max 664870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664870 Ave neighs/atom = 166.218 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.429115334048, Press = 0.879896161968469 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13120.328 -13120.328 -13281.141 -13281.141 311.10363 311.10363 66757.232 66757.232 -2466.2802 -2466.2802 39000 -13117.052 -13117.052 -13280.451 -13280.451 316.10672 316.10672 66649.498 66649.498 -1026.5212 -1026.5212 Loop time of 31.7457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.722 ns/day, 8.818 hours/ns, 31.500 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.923 | 30.923 | 30.923 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17343 | 0.17343 | 0.17343 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.59787 | 0.59787 | 0.59787 | 0.0 | 1.88 Other | | 0.05173 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 662438 ave 662438 max 662438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 662438 Ave neighs/atom = 165.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413098971272, Press = -0.850713921293659 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13117.052 -13117.052 -13280.451 -13280.451 316.10672 316.10672 66649.498 66649.498 -1026.5212 -1026.5212 40000 -13123.268 -13123.268 -13282.418 -13282.418 307.88582 307.88582 66576.256 66576.256 -180.6265 -180.6265 Loop time of 31.4246 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.729 hours/ns, 31.822 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.739 | 30.739 | 30.739 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093457 | 0.093457 | 0.093457 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.5501 | 0.5501 | 0.5501 | 0.0 | 1.75 Other | | 0.04161 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663914 ave 663914 max 663914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663914 Ave neighs/atom = 165.978 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.353145484711, Press = -0.782053578363848 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13123.268 -13123.268 -13282.418 -13282.418 307.88582 307.88582 66576.256 66576.256 -180.6265 -180.6265 41000 -13116.831 -13116.831 -13277.704 -13277.704 311.22047 311.22047 66529.609 66529.609 894.39249 894.39249 Loop time of 31.7201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.724 ns/day, 8.811 hours/ns, 31.526 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.238 | 31.238 | 31.238 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13348 | 0.13348 | 0.13348 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3118 | 0.3118 | 0.3118 | 0.0 | 0.98 Other | | 0.03635 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665246 ave 665246 max 665246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665246 Ave neighs/atom = 166.311 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309983509064, Press = -0.47790050767004 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13116.831 -13116.831 -13277.704 -13277.704 311.22047 311.22047 66529.609 66529.609 894.39249 894.39249 42000 -13125.798 -13125.798 -13286.745 -13286.745 311.36441 311.36441 66495.942 66495.942 845.1722 845.1722 Loop time of 29.496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.903 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.869 | 28.869 | 28.869 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052901 | 0.052901 | 0.052901 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53184 | 0.53184 | 0.53184 | 0.0 | 1.80 Other | | 0.0418 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665516 ave 665516 max 665516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665516 Ave neighs/atom = 166.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.263685417711, Press = 0.404006142335637 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13125.798 -13125.798 -13286.745 -13286.745 311.36441 311.36441 66495.942 66495.942 845.1722 845.1722 43000 -13116.314 -13116.314 -13279.068 -13279.068 314.85853 314.85853 66560.697 66560.697 409.39974 409.39974 Loop time of 30.71 on 1 procs for 1000 steps with 4000 atoms Performance: 2.813 ns/day, 8.531 hours/ns, 32.563 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.222 | 30.222 | 30.222 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11327 | 0.11327 | 0.11327 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31219 | 0.31219 | 0.31219 | 0.0 | 1.02 Other | | 0.06248 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 666956 ave 666956 max 666956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 666956 Ave neighs/atom = 166.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.243095155207, Press = 0.448125435673625 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13116.314 -13116.314 -13279.068 -13279.068 314.85853 314.85853 66560.697 66560.697 409.39974 409.39974 44000 -13121.501 -13121.501 -13281.521 -13281.521 309.56876 309.56876 66600.796 66600.796 -450.64987 -450.64987 Loop time of 29.134 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.093 hours/ns, 34.324 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.538 | 28.538 | 28.538 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42102 | 0.42102 | 0.42102 | 0.0 | 1.45 Other | | 0.02172 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665230 ave 665230 max 665230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665230 Ave neighs/atom = 166.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.229736860772, Press = 0.317537947815192 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13121.501 -13121.501 -13281.521 -13281.521 309.56876 309.56876 66600.796 66600.796 -450.64987 -450.64987 45000 -13119.114 -13119.114 -13279.284 -13279.284 309.85914 309.85914 66629.69 66629.69 -552.15819 -552.15819 Loop time of 28.49 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.914 hours/ns, 35.100 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.083 | 28.083 | 28.083 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073258 | 0.073258 | 0.073258 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29175 | 0.29175 | 0.29175 | 0.0 | 1.02 Other | | 0.04176 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664566 ave 664566 max 664566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664566 Ave neighs/atom = 166.142 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258629341856, Press = -0.427545160414641 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13119.114 -13119.114 -13279.284 -13279.284 309.85914 309.85914 66629.69 66629.69 -552.15819 -552.15819 46000 -13113.806 -13113.806 -13274.711 -13274.711 311.28102 311.28102 66612.818 66612.818 -47.953162 -47.953162 Loop time of 27.1366 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.538 hours/ns, 36.851 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.671 | 26.671 | 26.671 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072725 | 0.072725 | 0.072725 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3516 | 0.3516 | 0.3516 | 0.0 | 1.30 Other | | 0.04152 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 664110 ave 664110 max 664110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664110 Ave neighs/atom = 166.028 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.282598700238, Press = -0.231659616811076 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13113.806 -13113.806 -13274.711 -13274.711 311.28102 311.28102 66612.818 66612.818 -47.953162 -47.953162 47000 -13119.47 -13119.47 -13282.025 -13282.025 314.47308 314.47308 66507.795 66507.795 1052.9597 1052.9597 Loop time of 27.1302 on 1 procs for 1000 steps with 4000 atoms Performance: 3.185 ns/day, 7.536 hours/ns, 36.859 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.663 | 26.663 | 26.663 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073292 | 0.073292 | 0.073292 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37186 | 0.37186 | 0.37186 | 0.0 | 1.37 Other | | 0.02159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 663794 ave 663794 max 663794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 663794 Ave neighs/atom = 165.948 Neighbor list builds = 0 Dangerous builds = 0 66589.7919759637 LAMMPS calculation completed