LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23912.2170404509 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8124.2527 -8124.2527 -8200 -8200 293.15 293.15 23912.217 23912.217 3383.4795 3383.4795 1000 -8045.708 -8045.708 -8121.8384 -8121.8384 294.63219 294.63219 24200.826 24200.826 -2946.9099 -2946.9099 Loop time of 39.8017 on 1 procs for 1000 steps with 2000 atoms Performance: 2.171 ns/day, 11.056 hours/ns, 25.125 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.641 | 39.641 | 39.641 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025749 | 0.025749 | 0.025749 | 0.0 | 0.06 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.31 Other | | 0.01011 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8045.708 -8045.708 -8121.8384 -8121.8384 294.63219 294.63219 24200.826 24200.826 -2946.9099 -2946.9099 2000 -8044.8375 -8044.8375 -8124.4146 -8124.4146 307.97167 307.97167 24142.102 24142.102 1344.3004 1344.3004 Loop time of 39.2375 on 1 procs for 1000 steps with 2000 atoms Performance: 2.202 ns/day, 10.899 hours/ns, 25.486 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.017 | 39.017 | 39.017 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1081 | 0.1081 | 0.1081 | 0.0 | 0.28 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.10265 | 0.10265 | 0.10265 | 0.0 | 0.26 Other | | 0.01021 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206712.0 ave 206712 max 206712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206712 Ave neighs/atom = 103.35600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8044.8375 -8044.8375 -8124.4146 -8124.4146 307.97167 307.97167 24142.102 24142.102 1344.3004 1344.3004 3000 -8047.7457 -8047.7457 -8124.0785 -8124.0785 295.41593 295.41593 24178.527 24178.527 -1845.3123 -1845.3123 Loop time of 36.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 2.366 ns/day, 10.144 hours/ns, 27.382 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.382 | 36.382 | 36.382 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025721 | 0.025721 | 0.025721 | 0.0 | 0.07 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.10247 | 0.10247 | 0.10247 | 0.0 | 0.28 Other | | 0.01021 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208228.0 ave 208228 max 208228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208228 Ave neighs/atom = 104.11400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8047.7457 -8047.7457 -8124.0785 -8124.0785 295.41593 295.41593 24178.527 24178.527 -1845.3123 -1845.3123 4000 -8043.845 -8043.845 -8124.4005 -8124.4005 311.7579 311.7579 24152.024 24152.024 354.0048 354.0048 Loop time of 38.0625 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.573 hours/ns, 26.273 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.924 | 37.924 | 37.924 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 0.07 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.10218 | 0.10218 | 0.10218 | 0.0 | 0.27 Other | | 0.01027 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207200.0 ave 207200 max 207200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207200 Ave neighs/atom = 103.60000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8043.845 -8043.845 -8124.4005 -8124.4005 311.7579 311.7579 24152.024 24152.024 354.0048 354.0048 5000 -8048.463 -8048.463 -8121.569 -8121.569 282.92754 282.92754 24162.982 24162.982 -90.119639 -90.119639 Loop time of 38.2596 on 1 procs for 1000 steps with 2000 atoms Performance: 2.258 ns/day, 10.628 hours/ns, 26.137 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.061 | 38.061 | 38.061 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025678 | 0.025678 | 0.025678 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16289 | 0.16289 | 0.16289 | 0.0 | 0.43 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207726.0 ave 207726 max 207726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207726 Ave neighs/atom = 103.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 290.93303156217, Press = -221.598756433252 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8048.463 -8048.463 -8121.569 -8121.569 282.92754 282.92754 24162.982 24162.982 -90.119639 -90.119639 6000 -8045.2071 -8045.2071 -8122.8389 -8122.8389 300.4431 300.4431 24145.115 24145.115 918.14631 918.14631 Loop time of 38.7586 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.766 hours/ns, 25.801 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.616 | 38.616 | 38.616 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.10652 | 0.10652 | 0.10652 | 0.0 | 0.27 Other | | 0.01023 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207664.0 ave 207664 max 207664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207664 Ave neighs/atom = 103.83200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.504653065595, Press = -7.42967473747322 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8045.2071 -8045.2071 -8122.8389 -8122.8389 300.4431 300.4431 24145.115 24145.115 918.14631 918.14631 7000 -8046.9158 -8046.9158 -8120.9246 -8120.9246 286.4218 286.4218 24219.553 24219.553 -4696.6896 -4696.6896 Loop time of 38.3127 on 1 procs for 1000 steps with 2000 atoms Performance: 2.255 ns/day, 10.642 hours/ns, 26.101 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.121 | 38.121 | 38.121 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 0.07 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.15552 | 0.15552 | 0.15552 | 0.0 | 0.41 Other | | 0.01018 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207778.0 ave 207778 max 207778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207778 Ave neighs/atom = 103.88900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.274344192815, Press = -21.0465141014445 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8046.9158 -8046.9158 -8120.9246 -8120.9246 286.4218 286.4218 24219.553 24219.553 -4696.6896 -4696.6896 8000 -8045.4273 -8045.4273 -8120.2693 -8120.2693 289.6465 289.6465 24125.177 24125.177 3036.7421 3036.7421 Loop time of 38.8645 on 1 procs for 1000 steps with 2000 atoms Performance: 2.223 ns/day, 10.796 hours/ns, 25.730 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.721 | 38.721 | 38.721 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026361 | 0.026361 | 0.026361 | 0.0 | 0.07 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.086258 | 0.086258 | 0.086258 | 0.0 | 0.22 Other | | 0.03053 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206198.0 ave 206198 max 206198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206198 Ave neighs/atom = 103.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 291.943265256884, Press = 6.72302982892124 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8045.4273 -8045.4273 -8120.2693 -8120.2693 289.6465 289.6465 24125.177 24125.177 3036.7421 3036.7421 9000 -8044.3938 -8044.3938 -8119.4951 -8119.4951 290.6495 290.6495 24183.022 24183.022 -1318.1301 -1318.1301 Loop time of 38.1129 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.587 hours/ns, 26.238 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.929 | 37.929 | 37.929 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045532 | 0.045532 | 0.045532 | 0.0 | 0.12 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.12779 | 0.12779 | 0.12779 | 0.0 | 0.34 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 19 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 210008.0 ave 210008 max 210008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 210008 Ave neighs/atom = 105.00400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.447866773687, Press = -6.58353421274042 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8066.891 -8066.891 -8131.4145 -8131.4145 249.71248 249.71248 24105.459 24105.459 1737.7051 1737.7051 10000 -8068.8352 -8068.8352 -8135.6668 -8135.6668 258.64522 258.64522 24118.506 24118.506 -81.864599 -81.864599 Loop time of 40.8198 on 1 procs for 1000 steps with 2000 atoms Performance: 2.117 ns/day, 11.339 hours/ns, 24.498 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.696 | 40.696 | 40.696 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026967 | 0.026967 | 0.026967 | 0.0 | 0.07 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.086255 | 0.086255 | 0.086255 | 0.0 | 0.21 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209142.0 ave 209142 max 209142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209142 Ave neighs/atom = 104.57100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.597996477033, Press = -4.93577696677359 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8068.8352 -8068.8352 -8135.6668 -8135.6668 258.64522 258.64522 24118.506 24118.506 -81.864599 -81.864599 11000 -8065.2532 -8065.2532 -8131.2369 -8131.2369 255.36386 255.36386 24120.665 24120.665 846.15671 846.15671 Loop time of 36.0774 on 1 procs for 1000 steps with 2000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.718 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.936 | 35.936 | 35.936 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085733 | 0.085733 | 0.085733 | 0.0 | 0.24 Other | | 0.03034 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209240.0 ave 209240 max 209240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209240 Ave neighs/atom = 104.62000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.026601780031, Press = -5.49155656201812 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8065.2532 -8065.2532 -8131.2369 -8131.2369 255.36386 255.36386 24120.665 24120.665 846.15671 846.15671 12000 -8066.9466 -8066.9466 -8132.8698 -8132.8698 255.12967 255.12967 24112.937 24112.937 977.05807 977.05807 Loop time of 38.9944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.832 hours/ns, 25.645 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.764 | 38.764 | 38.764 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05289 | 0.05289 | 0.05289 | 0.0 | 0.14 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 0.43 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 208824.0 ave 208824 max 208824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 208824 Ave neighs/atom = 104.41200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.008120261116, Press = -4.69923644652565 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8066.9466 -8066.9466 -8132.8698 -8132.8698 255.12967 255.12967 24112.937 24112.937 977.05807 977.05807 13000 -8066.5979 -8066.5979 -8133.1287 -8133.1287 257.48084 257.48084 24113.95 24113.95 1039.3301 1039.3301 Loop time of 40.254 on 1 procs for 1000 steps with 2000 atoms Performance: 2.146 ns/day, 11.182 hours/ns, 24.842 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.092 | 40.092 | 40.092 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025548 | 0.025548 | 0.025548 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.10603 | 0.10603 | 0.10603 | 0.0 | 0.26 Other | | 0.03042 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209344.0 ave 209344 max 209344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209344 Ave neighs/atom = 104.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.956199204456, Press = -4.22741166064832 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8066.5979 -8066.5979 -8133.1287 -8133.1287 257.48084 257.48084 24113.95 24113.95 1039.3301 1039.3301 14000 -8067.5676 -8067.5676 -8133.907 -8133.907 256.74015 256.74015 24097.329 24097.329 2164.8309 2164.8309 Loop time of 38.831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.786 hours/ns, 25.753 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.669 | 38.669 | 38.669 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025439 | 0.025439 | 0.025439 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.33 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209348.0 ave 209348 max 209348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209348 Ave neighs/atom = 104.67400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.779391638055, Press = -2.23223458432752 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8067.5676 -8067.5676 -8133.907 -8133.907 256.74015 256.74015 24097.329 24097.329 2164.8309 2164.8309 15000 -8063.3899 -8063.3899 -8131.5788 -8131.5788 263.89802 263.89802 24096.967 24096.967 2751.4101 2751.4101 Loop time of 38.1434 on 1 procs for 1000 steps with 2000 atoms Performance: 2.265 ns/day, 10.595 hours/ns, 26.217 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.022 | 38.022 | 38.022 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025381 | 0.025381 | 0.025381 | 0.0 | 0.07 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.085805 | 0.085805 | 0.085805 | 0.0 | 0.22 Other | | 0.01031 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209422.0 ave 209422 max 209422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209422 Ave neighs/atom = 104.71100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.921554724226, Press = -0.195347943689599 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8063.3899 -8063.3899 -8131.5788 -8131.5788 263.89802 263.89802 24096.967 24096.967 2751.4101 2751.4101 16000 -8067.0422 -8067.0422 -8133.736 -8133.736 258.11203 258.11203 24104.144 24104.144 1619.9017 1619.9017 Loop time of 39.0746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.211 ns/day, 10.854 hours/ns, 25.592 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.866 | 38.866 | 38.866 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045209 | 0.045209 | 0.045209 | 0.0 | 0.12 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.39 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209432.0 ave 209432 max 209432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209432 Ave neighs/atom = 104.71600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.020450912404, Press = -0.896964313060606 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8067.0422 -8067.0422 -8133.736 -8133.736 258.11203 258.11203 24104.144 24104.144 1619.9017 1619.9017 17000 -8067.6246 -8067.6246 -8132.9055 -8132.9055 252.64361 252.64361 24108.508 24108.508 1243.7517 1243.7517 Loop time of 39.1522 on 1 procs for 1000 steps with 2000 atoms Performance: 2.207 ns/day, 10.876 hours/ns, 25.541 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.971 | 38.971 | 38.971 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045193 | 0.045193 | 0.045193 | 0.0 | 0.12 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12594 | 0.12594 | 0.12594 | 0.0 | 0.32 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209434.0 ave 209434 max 209434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209434 Ave neighs/atom = 104.71700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.066393823639, Press = -0.780707781402488 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8067.6246 -8067.6246 -8132.9055 -8132.9055 252.64361 252.64361 24108.508 24108.508 1243.7517 1243.7517 18000 -8068.7441 -8068.7441 -8134.7204 -8134.7204 255.33499 255.33499 24097.044 24097.044 1832.4878 1832.4878 Loop time of 40.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 2.145 ns/day, 11.190 hours/ns, 24.823 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.122 | 40.122 | 40.122 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045636 | 0.045636 | 0.045636 | 0.0 | 0.11 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.10742 | 0.10742 | 0.10742 | 0.0 | 0.27 Other | | 0.01028 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209412.0 ave 209412 max 209412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209412 Ave neighs/atom = 104.70600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156838034737, Press = -0.733247745101815 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8068.7441 -8068.7441 -8134.7204 -8134.7204 255.33499 255.33499 24097.044 24097.044 1832.4878 1832.4878 19000 -8066.5565 -8066.5565 -8132.9281 -8132.9281 256.86465 256.86465 24105.734 24105.734 1699.6895 1699.6895 Loop time of 35.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.419 ns/day, 9.923 hours/ns, 27.993 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.583 | 35.583 | 35.583 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 0.07 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.10488 | 0.10488 | 0.10488 | 0.0 | 0.29 Other | | 0.01018 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209588.0 ave 209588 max 209588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209588 Ave neighs/atom = 104.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.256734552269, Press = 1.1650427731732 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8066.5565 -8066.5565 -8132.9281 -8132.9281 256.86465 256.86465 24105.734 24105.734 1699.6895 1699.6895 20000 -8070.9482 -8070.9482 -8136.2238 -8136.2238 252.62329 252.62329 24102.752 24102.752 1038.1624 1038.1624 Loop time of 35.3988 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.833 hours/ns, 28.250 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.212 | 35.212 | 35.212 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025827 | 0.025827 | 0.025827 | 0.0 | 0.07 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.42 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209426.0 ave 209426 max 209426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209426 Ave neighs/atom = 104.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.152417226045, Press = 2.61780603090184 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8070.9482 -8070.9482 -8136.2238 -8136.2238 252.62329 252.62329 24102.752 24102.752 1038.1624 1038.1624 21000 -8067.9098 -8067.9098 -8135.5619 -8135.5619 261.82066 261.82066 24114.071 24114.071 406.12403 406.12403 Loop time of 32.4125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.666 ns/day, 9.003 hours/ns, 30.852 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.29 | 32.29 | 32.29 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025278 | 0.025278 | 0.025278 | 0.0 | 0.08 Output | 4.64e-05 | 4.64e-05 | 4.64e-05 | 0.0 | 0.00 Modify | 0.086731 | 0.086731 | 0.086731 | 0.0 | 0.27 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209586.0 ave 209586 max 209586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209586 Ave neighs/atom = 104.79300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.083388637254, Press = 2.74348860498152 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8067.9098 -8067.9098 -8135.5619 -8135.5619 261.82066 261.82066 24114.071 24114.071 406.12403 406.12403 22000 -8066.9321 -8066.9321 -8133.0817 -8133.0817 256.00598 256.00598 24119.444 24119.444 437.65231 437.65231 Loop time of 32.138 on 1 procs for 1000 steps with 2000 atoms Performance: 2.688 ns/day, 8.927 hours/ns, 31.116 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.996 | 31.996 | 31.996 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025363 | 0.025363 | 0.025363 | 0.0 | 0.08 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.10614 | 0.10614 | 0.10614 | 0.0 | 0.33 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209280.0 ave 209280 max 209280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209280 Ave neighs/atom = 104.64000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.031436662175, Press = 0.463154460751958 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8066.9321 -8066.9321 -8133.0817 -8133.0817 256.00598 256.00598 24119.444 24119.444 437.65231 437.65231 23000 -8068.623 -8068.623 -8133.0981 -8133.0981 249.52548 249.52548 24121.185 24121.185 335.24877 335.24877 Loop time of 31.8882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.709 ns/day, 8.858 hours/ns, 31.360 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.767 | 31.767 | 31.767 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.087826 | 0.087826 | 0.087826 | 0.0 | 0.28 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206356.0 ave 206356 max 206356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206356 Ave neighs/atom = 103.17800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.441989428728, Press = -4.18021248299223 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8036.419 -8036.419 -8117.525 -8117.525 313.88893 313.88893 24181.704 24181.704 -563.39168 -563.39168 24000 -8032.8477 -8032.8477 -8114.3283 -8114.3283 315.33846 315.33846 24149.155 24149.155 2744.3802 2744.3802 Loop time of 32.0984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.916 hours/ns, 31.154 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.971 | 31.971 | 31.971 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025048 | 0.025048 | 0.025048 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086143 | 0.086143 | 0.086143 | 0.0 | 0.27 Other | | 0.01612 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206622.0 ave 206622 max 206622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206622 Ave neighs/atom = 103.31100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.452486564218, Press = -0.562847185118058 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8032.8477 -8032.8477 -8114.3283 -8114.3283 315.33846 315.33846 24149.155 24149.155 2744.3802 2744.3802 25000 -8036.7425 -8036.7425 -8115.4019 -8115.4019 304.41985 304.41985 24190.821 24190.821 -858.5526 -858.5526 Loop time of 31.0451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.783 ns/day, 8.624 hours/ns, 32.211 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.924 | 30.924 | 30.924 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024799 | 0.024799 | 0.024799 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.085624 | 0.085624 | 0.085624 | 0.0 | 0.28 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207226.0 ave 207226 max 207226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207226 Ave neighs/atom = 103.61300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.471782693118, Press = 1.46168559111687 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8036.7425 -8036.7425 -8115.4019 -8115.4019 304.41985 304.41985 24190.821 24190.821 -858.5526 -858.5526 26000 -8033.8901 -8033.8901 -8114.5466 -8114.5466 312.14915 312.14915 24200.045 24200.045 -1548.0958 -1548.0958 Loop time of 30.3672 on 1 procs for 1000 steps with 2000 atoms Performance: 2.845 ns/day, 8.435 hours/ns, 32.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.246 | 30.246 | 30.246 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.086096 | 0.086096 | 0.086096 | 0.0 | 0.28 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206294.0 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.14700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.457529657756, Press = -3.66676777265335 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8033.8901 -8033.8901 -8114.5466 -8114.5466 312.14915 312.14915 24200.045 24200.045 -1548.0958 -1548.0958 27000 -8037.0661 -8037.0661 -8116.8721 -8116.8721 308.85762 308.85762 24144.098 24144.098 2464.3406 2464.3406 Loop time of 29.97 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.367 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.849 | 29.849 | 29.849 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025114 | 0.025114 | 0.025114 | 0.0 | 0.08 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.085202 | 0.085202 | 0.085202 | 0.0 | 0.28 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206204.0 ave 206204 max 206204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206204 Ave neighs/atom = 103.10200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.363007394404, Press = -1.43178348810107 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8037.0661 -8037.0661 -8116.8721 -8116.8721 308.85762 308.85762 24144.098 24144.098 2464.3406 2464.3406 28000 -8035.7355 -8035.7355 -8118.3514 -8118.3514 319.73235 319.73235 24186.049 24186.049 -915.96862 -915.96862 Loop time of 29.7144 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.654 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.594 | 29.594 | 29.594 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024812 | 0.024812 | 0.024812 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085078 | 0.085078 | 0.085078 | 0.0 | 0.29 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207282.0 ave 207282 max 207282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207282 Ave neighs/atom = 103.64100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.376393830493, Press = 1.28282357515177 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8035.7355 -8035.7355 -8118.3514 -8118.3514 319.73235 319.73235 24186.049 24186.049 -915.96862 -915.96862 29000 -8037.9966 -8037.9966 -8119.2098 -8119.2098 314.30361 314.30361 24197.763 24197.763 -2085.4964 -2085.4964 Loop time of 30.2323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.858 ns/day, 8.398 hours/ns, 33.077 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.111 | 30.111 | 30.111 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02485 | 0.02485 | 0.02485 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.086142 | 0.086142 | 0.086142 | 0.0 | 0.28 Other | | 0.0105 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206864.0 ave 206864 max 206864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206864 Ave neighs/atom = 103.43200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.250258225114, Press = -2.48674584784854 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8037.9966 -8037.9966 -8119.2098 -8119.2098 314.30361 314.30361 24197.763 24197.763 -2085.4964 -2085.4964 30000 -8033.0515 -8033.0515 -8114.8657 -8114.8657 316.62967 316.62967 24137.921 24137.921 3485.1562 3485.1562 Loop time of 30.2252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.859 ns/day, 8.396 hours/ns, 33.085 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.101 | 30.101 | 30.101 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024858 | 0.024858 | 0.024858 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088696 | 0.088696 | 0.088696 | 0.0 | 0.29 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206458.0 ave 206458 max 206458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206458 Ave neighs/atom = 103.22900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.257604390197, Press = -2.40126148906455 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8033.0515 -8033.0515 -8114.8657 -8114.8657 316.62967 316.62967 24137.921 24137.921 3485.1562 3485.1562 31000 -8036.9958 -8036.9958 -8117.2921 -8117.2921 310.75512 310.75512 24170.093 24170.093 306.12533 306.12533 Loop time of 30.0889 on 1 procs for 1000 steps with 2000 atoms Performance: 2.871 ns/day, 8.358 hours/ns, 33.235 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.967 | 29.967 | 29.967 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024774 | 0.024774 | 0.024774 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.086746 | 0.086746 | 0.086746 | 0.0 | 0.29 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207454.0 ave 207454 max 207454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207454 Ave neighs/atom = 103.72700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.256205987651, Press = 3.02769170138097 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8036.9958 -8036.9958 -8117.2921 -8117.2921 310.75512 310.75512 24170.093 24170.093 306.12533 306.12533 32000 -8034.451 -8034.451 -8116.2547 -8116.2547 316.58886 316.58886 24197.868 24197.868 -1553.755 -1553.755 Loop time of 30.3215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.980 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.199 | 30.199 | 30.199 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02505 | 0.02505 | 0.02505 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.086485 | 0.086485 | 0.086485 | 0.0 | 0.29 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206914.0 ave 206914 max 206914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206914 Ave neighs/atom = 103.45700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.221228771314, Press = -1.2604785494526 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8034.451 -8034.451 -8116.2547 -8116.2547 316.58886 316.58886 24197.868 24197.868 -1553.755 -1553.755 33000 -8039.4438 -8039.4438 -8119.1604 -8119.1604 308.51121 308.51121 24169.061 24169.061 44.5649 44.5649 Loop time of 29.6963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.909 ns/day, 8.249 hours/ns, 33.674 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.577 | 29.577 | 29.577 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024543 | 0.024543 | 0.024543 | 0.0 | 0.08 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.084754 | 0.084754 | 0.084754 | 0.0 | 0.29 Other | | 0.01021 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206248.0 ave 206248 max 206248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206248 Ave neighs/atom = 103.12400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.193418205349, Press = -1.96085355717091 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8039.4438 -8039.4438 -8119.1604 -8119.1604 308.51121 308.51121 24169.061 24169.061 44.5649 44.5649 34000 -8033.8674 -8033.8674 -8117.2402 -8117.2402 322.66148 322.66148 24168.996 24168.996 793.90402 793.90402 Loop time of 29.8629 on 1 procs for 1000 steps with 2000 atoms Performance: 2.893 ns/day, 8.295 hours/ns, 33.486 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.743 | 29.743 | 29.743 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024714 | 0.024714 | 0.024714 | 0.0 | 0.08 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.085188 | 0.085188 | 0.085188 | 0.0 | 0.29 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206964.0 ave 206964 max 206964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206964 Ave neighs/atom = 103.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.173266198679, Press = -0.24779461953735 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8033.8674 -8033.8674 -8117.2402 -8117.2402 322.66148 322.66148 24168.996 24168.996 793.90402 793.90402 35000 -8035.3262 -8035.3262 -8118.6956 -8118.6956 322.64796 322.64796 24187.645 24187.645 -1158.7694 -1158.7694 Loop time of 30.3313 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.425 hours/ns, 32.969 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.209 | 30.209 | 30.209 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025066 | 0.025066 | 0.025066 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.086355 | 0.086355 | 0.086355 | 0.0 | 0.28 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207096.0 ave 207096 max 207096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207096 Ave neighs/atom = 103.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.190054174934, Press = 0.520878001564081 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8035.3262 -8035.3262 -8118.6956 -8118.6956 322.64796 322.64796 24187.645 24187.645 -1158.7694 -1158.7694 36000 -8036.5361 -8036.5361 -8117.2555 -8117.2555 312.39258 312.39258 24190.504 24190.504 -1215.2249 -1215.2249 Loop time of 30.4258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.840 ns/day, 8.452 hours/ns, 32.867 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.302 | 30.302 | 30.302 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02506 | 0.02506 | 0.02506 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087757 | 0.087757 | 0.087757 | 0.0 | 0.29 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206714.0 ave 206714 max 206714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206714 Ave neighs/atom = 103.35700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.204259317874, Press = -2.56901908584482 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8036.5361 -8036.5361 -8117.2555 -8117.2555 312.39258 312.39258 24190.504 24190.504 -1215.2249 -1215.2249 37000 -8038.944 -8038.944 -8119.5824 -8119.5824 312.07905 312.07905 24137.362 24137.362 2378.1253 2378.1253 Loop time of 29.8472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.291 hours/ns, 33.504 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.727 | 29.727 | 29.727 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085121 | 0.085121 | 0.085121 | 0.0 | 0.29 Other | | 0.0104 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206722.0 ave 206722 max 206722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206722 Ave neighs/atom = 103.36100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.248933726016, Press = -0.859374567802947 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8038.944 -8038.944 -8119.5824 -8119.5824 312.07905 312.07905 24137.362 24137.362 2378.1253 2378.1253 38000 -8034.8353 -8034.8353 -8117.2804 -8117.2804 319.07102 319.07102 24191.823 24191.823 -1232.262 -1232.262 Loop time of 29.9878 on 1 procs for 1000 steps with 2000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.347 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.867 | 29.867 | 29.867 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0249 | 0.0249 | 0.0249 | 0.0 | 0.08 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085434 | 0.085434 | 0.085434 | 0.0 | 0.28 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207694.0 ave 207694 max 207694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207694 Ave neighs/atom = 103.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.191749056806, Press = 1.05059291858505 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8034.8353 -8034.8353 -8117.2804 -8117.2804 319.07102 319.07102 24191.823 24191.823 -1232.262 -1232.262 39000 -8038.3908 -8038.3908 -8117.3382 -8117.3382 305.53453 305.53453 24192.767 24192.767 -1596.7102 -1596.7102 Loop time of 29.7862 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.274 hours/ns, 33.573 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.664 | 29.664 | 29.664 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024734 | 0.024734 | 0.024734 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.085324 | 0.085324 | 0.085324 | 0.0 | 0.29 Other | | 0.01175 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206516.0 ave 206516 max 206516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206516 Ave neighs/atom = 103.25800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.197892316396, Press = -2.45766239775499 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8038.3908 -8038.3908 -8117.3382 -8117.3382 305.53453 305.53453 24192.767 24192.767 -1596.7102 -1596.7102 40000 -8033.7942 -8033.7942 -8115.2234 -8115.2234 315.13942 315.13942 24165.3 24165.3 1099.1187 1099.1187 Loop time of 29.995 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.332 hours/ns, 33.339 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.874 | 29.874 | 29.874 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024868 | 0.024868 | 0.024868 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085577 | 0.085577 | 0.085577 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206534.0 ave 206534 max 206534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206534 Ave neighs/atom = 103.26700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.135680610746, Press = -0.802065898201922 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8033.7942 -8033.7942 -8115.2234 -8115.2234 315.13942 315.13942 24165.3 24165.3 1099.1187 1099.1187 41000 -8037.2148 -8037.2148 -8115.1995 -8115.1995 301.80912 301.80912 24172.985 24172.985 434.69557 434.69557 Loop time of 29.913 on 1 procs for 1000 steps with 2000 atoms Performance: 2.888 ns/day, 8.309 hours/ns, 33.430 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.789 | 29.789 | 29.789 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02471 | 0.02471 | 0.02471 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.089118 | 0.089118 | 0.089118 | 0.0 | 0.30 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206778.0 ave 206778 max 206778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206778 Ave neighs/atom = 103.38900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.144967090837, Press = -0.198450044514832 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8037.2148 -8037.2148 -8115.1995 -8115.1995 301.80912 301.80912 24172.985 24172.985 434.69557 434.69557 42000 -8032.2907 -8032.2907 -8115.8289 -8115.8289 323.30153 323.30153 24194.642 24194.642 -1050.6915 -1050.6915 Loop time of 29.5753 on 1 procs for 1000 steps with 2000 atoms Performance: 2.921 ns/day, 8.215 hours/ns, 33.812 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.455 | 29.455 | 29.455 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024805 | 0.024805 | 0.024805 | 0.0 | 0.08 Output | 2.26e-05 | 2.26e-05 | 2.26e-05 | 0.0 | 0.00 Modify | 0.085206 | 0.085206 | 0.085206 | 0.0 | 0.29 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206706.0 ave 206706 max 206706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206706 Ave neighs/atom = 103.35300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.173495936572, Press = -0.967001574018964 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8032.2907 -8032.2907 -8115.8289 -8115.8289 323.30153 323.30153 24194.642 24194.642 -1050.6915 -1050.6915 43000 -8034.7161 -8034.7161 -8117.3008 -8117.3008 319.6113 319.6113 24167.862 24167.862 717.526 717.526 Loop time of 30.0274 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.341 hours/ns, 33.303 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.906 | 29.906 | 29.906 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024814 | 0.024814 | 0.024814 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085631 | 0.085631 | 0.085631 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206334.0 ave 206334 max 206334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206334 Ave neighs/atom = 103.16700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.211700359735, Press = -1.50533240664945 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8034.7161 -8034.7161 -8117.3008 -8117.3008 319.6113 319.6113 24167.862 24167.862 717.526 717.526 44000 -8036.2661 -8036.2661 -8118.5306 -8118.5306 318.37201 318.37201 24167.581 24167.581 548.99832 548.99832 Loop time of 29.9397 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.819 | 29.819 | 29.819 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024628 | 0.024628 | 0.024628 | 0.0 | 0.08 Output | 5.1e-05 | 5.1e-05 | 5.1e-05 | 0.0 | 0.00 Modify | 0.08548 | 0.08548 | 0.08548 | 0.0 | 0.29 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206774.0 ave 206774 max 206774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206774 Ave neighs/atom = 103.38700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.22949182919, Press = 0.727229847283746 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8036.2661 -8036.2661 -8118.5306 -8118.5306 318.37201 318.37201 24167.581 24167.581 548.99832 548.99832 45000 -8034.6773 -8034.6773 -8115.3125 -8115.3125 312.06676 312.06676 24221.6 24221.6 -3066.624 -3066.624 Loop time of 29.8359 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.288 hours/ns, 33.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.716 | 29.716 | 29.716 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024726 | 0.024726 | 0.024726 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085156 | 0.085156 | 0.085156 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206826.0 ave 206826 max 206826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206826 Ave neighs/atom = 103.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.289354989058, Press = -1.11416547858214 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8034.6773 -8034.6773 -8115.3125 -8115.3125 312.06676 312.06676 24221.6 24221.6 -3066.624 -3066.624 46000 -8034.927 -8034.927 -8116.0277 -8116.0277 313.86812 313.86812 24161.628 24161.628 1420.1745 1420.1745 Loop time of 29.9261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.887 ns/day, 8.313 hours/ns, 33.416 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.805 | 29.805 | 29.805 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.086082 | 0.086082 | 0.086082 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205724.0 ave 205724 max 205724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205724 Ave neighs/atom = 102.86200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.316144318635, Press = -2.38069310452678 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8034.927 -8034.927 -8116.0277 -8116.0277 313.86812 313.86812 24161.628 24161.628 1420.1745 1420.1745 47000 -8034.0162 -8034.0162 -8113.8435 -8113.8435 308.94009 308.94009 24160.786 24160.786 1985.1875 1985.1875 Loop time of 29.8157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.898 ns/day, 8.282 hours/ns, 33.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.696 | 29.696 | 29.696 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024621 | 0.024621 | 0.024621 | 0.0 | 0.08 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.085107 | 0.085107 | 0.085107 | 0.0 | 0.29 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206962.0 ave 206962 max 206962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206962 Ave neighs/atom = 103.48100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.422773277856, Press = 0.648450611928487 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8034.0162 -8034.0162 -8113.8435 -8113.8435 308.94009 308.94009 24160.786 24160.786 1985.1875 1985.1875 48000 -8036.143 -8036.143 -8117.5873 -8117.5873 315.1976 315.1976 24190.754 24190.754 -1362.0174 -1362.0174 Loop time of 30.0019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.334 hours/ns, 33.331 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.881 | 29.881 | 29.881 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024787 | 0.024787 | 0.024787 | 0.0 | 0.08 Output | 2.2e-05 | 2.2e-05 | 2.2e-05 | 0.0 | 0.00 Modify | 0.085853 | 0.085853 | 0.085853 | 0.0 | 0.29 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206926.0 ave 206926 max 206926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206926 Ave neighs/atom = 103.46300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.472683042926, Press = -0.762115450859392 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8036.143 -8036.143 -8117.5873 -8117.5873 315.1976 315.1976 24190.754 24190.754 -1362.0174 -1362.0174 49000 -8038.6021 -8038.6021 -8118.5492 -8118.5492 309.40329 309.40329 24167.469 24167.469 394.73931 394.73931 Loop time of 29.8244 on 1 procs for 1000 steps with 2000 atoms Performance: 2.897 ns/day, 8.285 hours/ns, 33.530 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.702 | 29.702 | 29.702 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024761 | 0.024761 | 0.024761 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087694 | 0.087694 | 0.087694 | 0.0 | 0.29 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206658.0 ave 206658 max 206658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206658 Ave neighs/atom = 103.32900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.509493644193, Press = -1.03090607428299 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8038.6021 -8038.6021 -8118.5492 -8118.5492 309.40329 309.40329 24167.469 24167.469 394.73931 394.73931 50000 -8035.0256 -8035.0256 -8114.4857 -8114.4857 307.51883 307.51883 24186.833 24186.833 -241.07254 -241.07254 Loop time of 29.738 on 1 procs for 1000 steps with 2000 atoms Performance: 2.905 ns/day, 8.261 hours/ns, 33.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.618 | 29.618 | 29.618 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024655 | 0.024655 | 0.024655 | 0.0 | 0.08 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.08499 | 0.08499 | 0.08499 | 0.0 | 0.29 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206988.0 ave 206988 max 206988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206988 Ave neighs/atom = 103.49400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.477657216823, Press = -0.52820245548875 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8035.0256 -8035.0256 -8114.4857 -8114.4857 307.51883 307.51883 24186.833 24186.833 -241.07254 -241.07254 51000 -8037.9307 -8037.9307 -8116.1412 -8116.1412 302.68283 302.68283 24174.479 24174.479 287.42818 287.42818 Loop time of 29.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 2.892 ns/day, 8.298 hours/ns, 33.477 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.751 | 29.751 | 29.751 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024768 | 0.024768 | 0.024768 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085705 | 0.085705 | 0.085705 | 0.0 | 0.29 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206466.0 ave 206466 max 206466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206466 Ave neighs/atom = 103.23300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.460634898161, Press = -1.17731156481029 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8037.9307 -8037.9307 -8116.1412 -8116.1412 302.68283 302.68283 24174.479 24174.479 287.42818 287.42818 52000 -8031.4996 -8031.4996 -8115.6636 -8115.6636 325.72338 325.72338 24155.501 24155.501 2155.9412 2155.9412 Loop time of 29.8462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.291 hours/ns, 33.505 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.726 | 29.726 | 29.726 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024651 | 0.024651 | 0.024651 | 0.0 | 0.08 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.085557 | 0.085557 | 0.085557 | 0.0 | 0.29 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206710.0 ave 206710 max 206710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206710 Ave neighs/atom = 103.35500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.508487541042, Press = -1.06823659893656 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8031.4996 -8031.4996 -8115.6636 -8115.6636 325.72338 325.72338 24155.501 24155.501 2155.9412 2155.9412 53000 -8035.6655 -8035.6655 -8115.3284 -8115.3284 308.30376 308.30376 24183.784 24183.784 -312.57881 -312.57881 Loop time of 29.9236 on 1 procs for 1000 steps with 2000 atoms Performance: 2.887 ns/day, 8.312 hours/ns, 33.418 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.803 | 29.803 | 29.803 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024727 | 0.024727 | 0.024727 | 0.0 | 0.08 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.085394 | 0.085394 | 0.085394 | 0.0 | 0.29 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207036.0 ave 207036 max 207036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207036 Ave neighs/atom = 103.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.546202945988, Press = 0.886889587854014 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8035.6655 -8035.6655 -8115.3284 -8115.3284 308.30376 308.30376 24183.784 24183.784 -312.57881 -312.57881 54000 -8035.5638 -8035.5638 -8115.9729 -8115.9729 311.19165 311.19165 24205.844 24205.844 -2047.2488 -2047.2488 Loop time of 29.9485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.885 ns/day, 8.319 hours/ns, 33.391 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.827 | 29.827 | 29.827 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02476 | 0.02476 | 0.02476 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.086301 | 0.086301 | 0.086301 | 0.0 | 0.29 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206558.0 ave 206558 max 206558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206558 Ave neighs/atom = 103.27900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.616363284079, Press = -1.64922066979298 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8035.5638 -8035.5638 -8115.9729 -8115.9729 311.19165 311.19165 24205.844 24205.844 -2047.2488 -2047.2488 55000 -8034.7108 -8034.7108 -8115.8967 -8115.8967 314.1977 314.1977 24163.02 24163.02 1383.8871 1383.8871 Loop time of 28.7349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.007 ns/day, 7.982 hours/ns, 34.801 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.617 | 28.617 | 28.617 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024294 | 0.024294 | 0.024294 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.083775 | 0.083775 | 0.083775 | 0.0 | 0.29 Other | | 0.0102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206208.0 ave 206208 max 206208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206208 Ave neighs/atom = 103.10400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.645027488096, Press = -1.10700388082097 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8034.7108 -8034.7108 -8115.8967 -8115.8967 314.1977 314.1977 24163.02 24163.02 1383.8871 1383.8871 56000 -8033.7554 -8033.7554 -8115.3319 -8115.3319 315.70978 315.70978 24178.726 24178.726 374.53616 374.53616 Loop time of 28.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 3.006 ns/day, 7.983 hours/ns, 34.795 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.621 | 28.621 | 28.621 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024242 | 0.024242 | 0.024242 | 0.0 | 0.08 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.084031 | 0.084031 | 0.084031 | 0.0 | 0.29 Other | | 0.01016 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206880.0 ave 206880 max 206880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206880 Ave neighs/atom = 103.44000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.684547799643, Press = 0.120466809552793 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8033.7554 -8033.7554 -8115.3319 -8115.3319 315.70978 315.70978 24178.726 24178.726 374.53616 374.53616 57000 -8034.4111 -8034.4111 -8117.107 -8117.107 320.0415 320.0415 24195.564 24195.564 -1424.6891 -1424.6891 Loop time of 28.714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.009 ns/day, 7.976 hours/ns, 34.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.596 | 28.596 | 28.596 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024263 | 0.024263 | 0.024263 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.08358 | 0.08358 | 0.08358 | 0.0 | 0.29 Other | | 0.0102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206606.0 ave 206606 max 206606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206606 Ave neighs/atom = 103.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.671397023787, Press = -0.888252936188532 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8034.4111 -8034.4111 -8117.107 -8117.107 320.0415 320.0415 24195.564 24195.564 -1424.6891 -1424.6891 58000 -8033.4289 -8033.4289 -8116.5035 -8116.5035 321.50743 321.50743 24152.898 24152.898 2430.6228 2430.6228 Loop time of 28.4173 on 1 procs for 1000 steps with 2000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.3 | 28.3 | 28.3 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023992 | 0.023992 | 0.023992 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.083513 | 0.083513 | 0.083513 | 0.0 | 0.29 Other | | 0.01013 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206418.0 ave 206418 max 206418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206418 Ave neighs/atom = 103.20900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.722976755951, Press = -1.13936726576544 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8033.4289 -8033.4289 -8116.5035 -8116.5035 321.50743 321.50743 24152.898 24152.898 2430.6228 2430.6228 59000 -8035.7949 -8035.7949 -8116.2428 -8116.2428 311.34181 311.34181 24179.285 24179.285 -60.002663 -60.002663 Loop time of 28.3956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.888 hours/ns, 35.217 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.278 | 28.278 | 28.278 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023957 | 0.023957 | 0.023957 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.083238 | 0.083238 | 0.083238 | 0.0 | 0.29 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207224.0 ave 207224 max 207224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207224 Ave neighs/atom = 103.61200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.751763195471, Press = 1.31874091191164 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8035.7949 -8035.7949 -8116.2428 -8116.2428 311.34181 311.34181 24179.285 24179.285 -60.002663 -60.002663 60000 -8035.5192 -8035.5192 -8114.9858 -8114.9858 307.54393 307.54393 24217.514 24217.514 -2556.2243 -2556.2243 Loop time of 28.3956 on 1 procs for 1000 steps with 2000 atoms Performance: 3.043 ns/day, 7.888 hours/ns, 35.217 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.278 | 28.278 | 28.278 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024077 | 0.024077 | 0.024077 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.083357 | 0.083357 | 0.083357 | 0.0 | 0.29 Other | | 0.01004 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206578.0 ave 206578 max 206578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206578 Ave neighs/atom = 103.28900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.762509898071, Press = -1.43543928925204 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8035.5192 -8035.5192 -8114.9858 -8114.9858 307.54393 307.54393 24217.514 24217.514 -2556.2243 -2556.2243 61000 -8036.4316 -8036.4316 -8117.5512 -8117.5512 313.94132 313.94132 24163.626 24163.626 1110.1952 1110.1952 Loop time of 28.2062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.453 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.089 | 28.089 | 28.089 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.08311 | 0.08311 | 0.08311 | 0.0 | 0.29 Other | | 0.0101 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205968.0 ave 205968 max 205968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205968 Ave neighs/atom = 102.98400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.716990789992, Press = -1.09679633562272 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8036.4316 -8036.4316 -8117.5512 -8117.5512 313.94132 313.94132 24163.626 24163.626 1110.1952 1110.1952 62000 -8037.9573 -8037.9573 -8116.2826 -8116.2826 303.12727 303.12727 24172.415 24172.415 335.37322 335.37322 Loop time of 28.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.981 ns/day, 8.051 hours/ns, 34.504 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.864 | 28.864 | 28.864 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024088 | 0.024088 | 0.024088 | 0.0 | 0.08 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.084026 | 0.084026 | 0.084026 | 0.0 | 0.29 Other | | 0.01023 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207004.0 ave 207004 max 207004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207004 Ave neighs/atom = 103.50200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.726147221234, Press = 0.00776164092361786 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8037.9573 -8037.9573 -8116.2826 -8116.2826 303.12727 303.12727 24172.415 24172.415 335.37322 335.37322 63000 -8034.2196 -8034.2196 -8115.8627 -8115.8627 315.96727 315.96727 24203.752 24203.752 -1724.5639 -1724.5639 Loop time of 28.5492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.026 ns/day, 7.930 hours/ns, 35.027 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.431 | 28.431 | 28.431 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 0.08 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.083535 | 0.083535 | 0.083535 | 0.0 | 0.29 Other | | 0.01016 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206716.0 ave 206716 max 206716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206716 Ave neighs/atom = 103.35800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.737894340654, Press = -0.900453437759943 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8034.2196 -8034.2196 -8115.8627 -8115.8627 315.96727 315.96727 24203.752 24203.752 -1724.5639 -1724.5639 64000 -8037.6587 -8037.6587 -8118.9202 -8118.9202 314.49032 314.49032 24144.895 24144.895 2350.7825 2350.7825 Loop time of 28.3877 on 1 procs for 1000 steps with 2000 atoms Performance: 3.044 ns/day, 7.885 hours/ns, 35.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.27 | 28.27 | 28.27 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023999 | 0.023999 | 0.023999 | 0.0 | 0.08 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.083185 | 0.083185 | 0.083185 | 0.0 | 0.29 Other | | 0.01012 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206294.0 ave 206294 max 206294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206294 Ave neighs/atom = 103.14700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.754227673052, Press = -1.26575711035324 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8037.6587 -8037.6587 -8118.9202 -8118.9202 314.49032 314.49032 24144.895 24144.895 2350.7825 2350.7825 65000 -8034.8119 -8034.8119 -8116.6304 -8116.6304 316.64594 316.64594 24161.85 24161.85 1436.6805 1436.6805 Loop time of 28.7144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.009 ns/day, 7.976 hours/ns, 34.826 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.596 | 28.596 | 28.596 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024352 | 0.024352 | 0.024352 | 0.0 | 0.08 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.083706 | 0.083706 | 0.083706 | 0.0 | 0.29 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207518.0 ave 207518 max 207518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207518 Ave neighs/atom = 103.75900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.791183873267, Press = 0.839363090221859 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8034.8119 -8034.8119 -8116.6304 -8116.6304 316.64594 316.64594 24161.85 24161.85 1436.6805 1436.6805 66000 -8033.7651 -8033.7651 -8114.6112 -8114.6112 312.88302 312.88302 24241.841 24241.841 -4583.878 -4583.878 Loop time of 28.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.056 ns/day, 7.852 hours/ns, 35.376 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.151 | 28.151 | 28.151 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023897 | 0.023897 | 0.023897 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.083282 | 0.083282 | 0.083282 | 0.0 | 0.29 Other | | 0.01006 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206976.0 ave 206976 max 206976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206976 Ave neighs/atom = 103.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.818695464907, Press = -0.535848037567354 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8033.7651 -8033.7651 -8114.6112 -8114.6112 312.88302 312.88302 24241.841 24241.841 -4583.878 -4583.878 67000 -8037.5714 -8037.5714 -8117.6135 -8117.6135 309.77087 309.77087 24162.598 24162.598 965.02412 965.02412 Loop time of 28.2382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.060 ns/day, 7.844 hours/ns, 35.413 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.121 | 28.121 | 28.121 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024143 | 0.024143 | 0.024143 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.083294 | 0.083294 | 0.083294 | 0.0 | 0.29 Other | | 0.01015 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205208.0 ave 205208 max 205208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205208 Ave neighs/atom = 102.60400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.864527431824, Press = -1.17041716982158 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8037.5714 -8037.5714 -8117.6135 -8117.6135 309.77087 309.77087 24162.598 24162.598 965.02412 965.02412 68000 -8034.3072 -8034.3072 -8116.1651 -8116.1651 316.79857 316.79857 24168.901 24168.901 958.82376 958.82376 Loop time of 27.9919 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.725 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.875 | 27.875 | 27.875 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024096 | 0.024096 | 0.024096 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.082759 | 0.082759 | 0.082759 | 0.0 | 0.30 Other | | 0.01024 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207012.0 ave 207012 max 207012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207012 Ave neighs/atom = 103.50600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879244322925, Press = -0.434095552718454 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8034.3072 -8034.3072 -8116.1651 -8116.1651 316.79857 316.79857 24168.901 24168.901 958.82376 958.82376 69000 -8036.9253 -8036.9253 -8117.7334 -8117.7334 312.73581 312.73581 24185.635 24185.635 -885.14345 -885.14345 Loop time of 28.3205 on 1 procs for 1000 steps with 2000 atoms Performance: 3.051 ns/day, 7.867 hours/ns, 35.310 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.203 | 28.203 | 28.203 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02401 | 0.02401 | 0.02401 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.083422 | 0.083422 | 0.083422 | 0.0 | 0.29 Other | | 0.01016 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206698.0 ave 206698 max 206698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206698 Ave neighs/atom = 103.34900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.877072357642, Press = -0.148557421190735 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8036.9253 -8036.9253 -8117.7334 -8117.7334 312.73581 312.73581 24185.635 24185.635 -885.14345 -885.14345 70000 -8031.9613 -8031.9613 -8113.7103 -8113.7103 316.37724 316.37724 24199.743 24199.743 -920.49746 -920.49746 Loop time of 28.5814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.023 ns/day, 7.939 hours/ns, 34.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.464 | 28.464 | 28.464 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024086 | 0.024086 | 0.024086 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.083496 | 0.083496 | 0.083496 | 0.0 | 0.29 Other | | 0.01019 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206740.0 ave 206740 max 206740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206740 Ave neighs/atom = 103.37000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.898590793506, Press = -0.929671980277101 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8031.9613 -8031.9613 -8113.7103 -8113.7103 316.37724 316.37724 24199.743 24199.743 -920.49746 -920.49746 71000 -8036.4797 -8036.4797 -8117.3658 -8117.3658 313.03768 313.03768 24152.36 24152.36 2098.7098 2098.7098 Loop time of 28.7848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.002 ns/day, 7.996 hours/ns, 34.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.666 | 28.666 | 28.666 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024153 | 0.024153 | 0.024153 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.084474 | 0.084474 | 0.084474 | 0.0 | 0.29 Other | | 0.01018 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206036.0 ave 206036 max 206036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206036 Ave neighs/atom = 103.01800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.928034625297, Press = -1.05753529918813 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8036.4797 -8036.4797 -8117.3658 -8117.3658 313.03768 313.03768 24152.36 24152.36 2098.7098 2098.7098 72000 -8031.2884 -8031.2884 -8112.9486 -8112.9486 316.03332 316.03332 24190.596 24190.596 -47.180061 -47.180061 Loop time of 28.1399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.070 ns/day, 7.817 hours/ns, 35.537 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.024 | 28.024 | 28.024 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0238 | 0.0238 | 0.0238 | 0.0 | 0.08 Output | 3.42e-05 | 3.42e-05 | 3.42e-05 | 0.0 | 0.00 Modify | 0.082544 | 0.082544 | 0.082544 | 0.0 | 0.29 Other | | 0.009967 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207334.0 ave 207334 max 207334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207334 Ave neighs/atom = 103.66700 Neighbor list builds = 0 Dangerous builds = 0 24178.4811167843 LAMMPS calculation completed