LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.078 4.078 4.078 Created orthogonal box = (0 0 0) to (40.78 40.78 40.78) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000383854 secs Initial system volume: 67817.3818985652 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.05033 ghost atom cutoff = 8.05033 binsize = 4.02516, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.05033 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) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15578.806 -15578.806 -15720 -15720 273.15 273.15 67817.382 67817.382 2223.7562 2223.7562 1000 -15428.268 -15428.268 -15572.356 -15572.356 278.74853 278.74853 68369.792 68369.792 -26.286177 -26.286177 Loop time of 20.276 on 1 procs for 1000 steps with 4000 atoms Performance: 4.261 ns/day, 5.632 hours/ns, 49.319 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.77 | 19.77 | 19.77 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.71 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.32146 | 0.32146 | 0.32146 | 0.0 | 1.59 Other | | 0.04023 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15428.268 -15428.268 -15572.356 -15572.356 278.74853 278.74853 68369.792 68369.792 -26.286177 -26.286177 2000 -15440.01 -15440.01 -15581.81 -15581.81 274.32107 274.32107 68362.373 68362.373 -553.99571 -553.99571 Loop time of 23.3513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.700 ns/day, 6.486 hours/ns, 42.824 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.867 | 22.867 | 22.867 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081764 | 0.081764 | 0.081764 | 0.0 | 0.35 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.38189 | 0.38189 | 0.38189 | 0.0 | 1.64 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5996 ave 5996 max 5996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539620 ave 539620 max 539620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539620 Ave neighs/atom = 134.905 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15399.096 -15399.096 -15561.601 -15561.601 314.37796 314.37796 68411.378 68411.378 299.8647 299.8647 3000 -15396.035 -15396.035 -15556.806 -15556.806 311.02206 311.02206 68437.826 68437.826 -64.315766 -64.315766 Loop time of 23.4193 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.505 hours/ns, 42.700 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.996 | 22.996 | 22.996 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081464 | 0.081464 | 0.081464 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.32174 | 0.32174 | 0.32174 | 0.0 | 1.37 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539330 ave 539330 max 539330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539330 Ave neighs/atom = 134.833 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15396.035 -15396.035 -15556.806 -15556.806 311.02206 311.02206 68437.826 68437.826 -64.315766 -64.315766 4000 -15396.817 -15396.817 -15561.872 -15561.872 319.30939 319.30939 68462.325 68462.325 -1071.8074 -1071.8074 Loop time of 23.2385 on 1 procs for 1000 steps with 4000 atoms Performance: 3.718 ns/day, 6.455 hours/ns, 43.032 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.715 | 22.715 | 22.715 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12154 | 0.12154 | 0.12154 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.36134 | 0.36134 | 0.36134 | 0.0 | 1.55 Other | | 0.04015 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6034 ave 6034 max 6034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539636 ave 539636 max 539636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539636 Ave neighs/atom = 134.909 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) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15396.817 -15396.817 -15561.872 -15561.872 319.30939 319.30939 68462.325 68462.325 -1071.8074 -1071.8074 5000 -15395.73 -15395.73 -15559.669 -15559.669 317.15056 317.15056 68357.978 68357.978 1742.5182 1742.5182 Loop time of 23.0253 on 1 procs for 1000 steps with 4000 atoms Performance: 3.752 ns/day, 6.396 hours/ns, 43.430 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.289 | 22.289 | 22.289 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041928 | 0.041928 | 0.041928 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32862 | 0.32862 | 0.32862 | 0.0 | 1.45 Other | | 0.04031 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539516 ave 539516 max 539516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539516 Ave neighs/atom = 134.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 330.788938750918, Press = -224.12843573249 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15374.726 -15374.726 -15549.18 -15549.18 337.4939 337.4939 68430.732 68430.732 976.8219 976.8219 6000 -15373.901 -15373.901 -15547.363 -15547.363 335.57302 335.57302 68426.706 68426.706 1221.5491 1221.5491 Loop time of 23.1689 on 1 procs for 1000 steps with 4000 atoms Performance: 3.729 ns/day, 6.436 hours/ns, 43.161 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.619 | 22.619 | 22.619 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38846 | 0.38846 | 0.38846 | 0.0 | 1.68 Other | | 0.06037 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539738 ave 539738 max 539738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539738 Ave neighs/atom = 134.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.417374211109, Press = -23.2963429730855 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15373.901 -15373.901 -15547.363 -15547.363 335.57302 335.57302 68426.706 68426.706 1221.5491 1221.5491 7000 -15379.005 -15379.005 -15551.245 -15551.245 333.21078 333.21078 68401.56 68401.56 1528.91 1528.91 Loop time of 21.1637 on 1 procs for 1000 steps with 4000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.251 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.777 | 20.777 | 20.777 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062289 | 0.062289 | 0.062289 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28457 | 0.28457 | 0.28457 | 0.0 | 1.34 Other | | 0.04013 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539728 ave 539728 max 539728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539728 Ave neighs/atom = 134.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.004690492926, Press = 13.6832809848714 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15379.005 -15379.005 -15551.245 -15551.245 333.21078 333.21078 68401.56 68401.56 1528.91 1528.91 8000 -15372.213 -15372.213 -15547.586 -15547.586 339.27152 339.27152 68439.028 68439.028 957.14255 957.14255 Loop time of 23.96 on 1 procs for 1000 steps with 4000 atoms Performance: 3.606 ns/day, 6.656 hours/ns, 41.736 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.552 | 23.552 | 23.552 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081693 | 0.081693 | 0.081693 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26621 | 0.26621 | 0.26621 | 0.0 | 1.11 Other | | 0.06005 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6064 ave 6064 max 6064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539726 ave 539726 max 539726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539726 Ave neighs/atom = 134.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.122569228349, Press = -6.94503329012872 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15372.213 -15372.213 -15547.586 -15547.586 339.27152 339.27152 68439.028 68439.028 957.14255 957.14255 9000 -15374.088 -15374.088 -15547.548 -15547.548 335.57072 335.57072 68509.485 68509.485 -795.40459 -795.40459 Loop time of 24.3939 on 1 procs for 1000 steps with 4000 atoms Performance: 3.542 ns/day, 6.776 hours/ns, 40.994 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.824 | 23.824 | 23.824 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082024 | 0.082024 | 0.082024 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42433 | 0.42433 | 0.42433 | 0.0 | 1.74 Other | | 0.06335 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539668 ave 539668 max 539668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539668 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852542760318, Press = -7.72306734842742 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15374.088 -15374.088 -15547.548 -15547.548 335.57072 335.57072 68509.485 68509.485 -795.40459 -795.40459 10000 -15380.174 -15380.174 -15550.839 -15550.839 330.16259 330.16259 68436.078 68436.078 692.14959 692.14959 Loop time of 23.4196 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.505 hours/ns, 42.699 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.913 | 22.913 | 22.913 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060967 | 0.060967 | 0.060967 | 0.0 | 0.26 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.42505 | 0.42505 | 0.42505 | 0.0 | 1.81 Other | | 0.02021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5981 ave 5981 max 5981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539548 ave 539548 max 539548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539548 Ave neighs/atom = 134.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852192640432, Press = -10.2505332242848 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15380.174 -15380.174 -15550.839 -15550.839 330.16259 330.16259 68436.078 68436.078 692.14959 692.14959 11000 -15373.576 -15373.576 -15547.917 -15547.917 337.27281 337.27281 68399.757 68399.757 1970.9399 1970.9399 Loop time of 23.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 3.694 ns/day, 6.497 hours/ns, 42.752 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.744 | 22.744 | 22.744 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16203 | 0.16203 | 0.16203 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44449 | 0.44449 | 0.44449 | 0.0 | 1.90 Other | | 0.04029 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539544 ave 539544 max 539544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539544 Ave neighs/atom = 134.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.741113866464, Press = -4.802554274917 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15373.576 -15373.576 -15547.917 -15547.917 337.27281 337.27281 68399.757 68399.757 1970.9399 1970.9399 12000 -15381.572 -15381.572 -15553.334 -15553.334 332.28427 332.28427 68428.983 68428.983 731.25093 731.25093 Loop time of 23.4693 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.021 | 23.021 | 23.021 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062271 | 0.062271 | 0.062271 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34598 | 0.34598 | 0.34598 | 0.0 | 1.47 Other | | | 0.04662 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539794 ave 539794 max 539794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539794 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.691403206465, Press = -2.6605330317063 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15400.168 -15400.168 -15561.723 -15561.723 312.53875 312.53875 68496.64 68496.64 -1880.0551 -1880.0551 13000 -15394.109 -15394.109 -15557.364 -15557.364 315.82915 315.82915 68472.775 68472.775 -941.29184 -941.29184 Loop time of 23.9065 on 1 procs for 1000 steps with 4000 atoms Performance: 3.614 ns/day, 6.641 hours/ns, 41.830 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.459 | 23.459 | 23.459 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30054 | 0.30054 | 0.30054 | 0.0 | 1.26 Other | | 0.02528 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539324 ave 539324 max 539324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539324 Ave neighs/atom = 134.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.539641163701, Press = -11.449296727763 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15394.109 -15394.109 -15557.364 -15557.364 315.82915 315.82915 68472.775 68472.775 -941.29184 -941.29184 14000 -15401.88 -15401.88 -15561.385 -15561.385 308.57395 308.57395 68369.403 68369.403 1260.7155 1260.7155 Loop time of 23.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.639 ns/day, 6.595 hours/ns, 42.119 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.286 | 23.286 | 23.286 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12208 | 0.12208 | 0.12208 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29867 | 0.29867 | 0.29867 | 0.0 | 1.26 Other | | 0.03614 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539638 ave 539638 max 539638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539638 Ave neighs/atom = 134.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.670774257707, Press = -3.0985933606814 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15401.88 -15401.88 -15561.385 -15561.385 308.57395 308.57395 68369.403 68369.403 1260.7155 1260.7155 15000 -15395.672 -15395.672 -15560.454 -15560.454 318.78177 318.78177 68423.739 68423.739 -17.600268 -17.600268 Loop time of 23.6345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.311 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.159 | 23.159 | 23.159 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061401 | 0.061401 | 0.061401 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39362 | 0.39362 | 0.39362 | 0.0 | 1.67 Other | | 0.02043 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539688 ave 539688 max 539688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539688 Ave neighs/atom = 134.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.676321820299, Press = -2.38302014122278 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15395.672 -15395.672 -15560.454 -15560.454 318.78177 318.78177 68423.739 68423.739 -17.600268 -17.600268 16000 -15403.447 -15403.447 -15562.848 -15562.848 308.37194 308.37194 68450.009 68450.009 -944.57304 -944.57304 Loop time of 23.5716 on 1 procs for 1000 steps with 4000 atoms Performance: 3.665 ns/day, 6.548 hours/ns, 42.424 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.14 | 23.14 | 23.14 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35121 | 0.35121 | 0.35121 | 0.0 | 1.49 Other | | 0.02032 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6052 ave 6052 max 6052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539526 ave 539526 max 539526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539526 Ave neighs/atom = 134.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.706281368403, Press = -6.16508355851633 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15403.447 -15403.447 -15562.848 -15562.848 308.37194 308.37194 68450.009 68450.009 -944.57304 -944.57304 17000 -15397.336 -15397.336 -15556.399 -15556.399 307.71771 307.71771 68421.244 68421.244 293.10595 293.10595 Loop time of 23.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.370 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.116 | 23.116 | 23.116 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11525 | 0.11525 | 0.11525 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35037 | 0.35037 | 0.35037 | 0.0 | 1.48 Other | | 0.02024 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031 ave 6031 max 6031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539574 ave 539574 max 539574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539574 Ave neighs/atom = 134.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.631721257421, Press = -3.09595199212681 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15397.336 -15397.336 -15556.399 -15556.399 307.71771 307.71771 68421.244 68421.244 293.10595 293.10595 18000 -15395.065 -15395.065 -15555.903 -15555.903 311.15288 311.15288 68503.224 68503.224 -1644.3411 -1644.3411 Loop time of 25.5698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.103 hours/ns, 39.109 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.959 | 24.959 | 24.959 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18387 | 0.18387 | 0.18387 | 0.0 | 0.72 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4064 | 0.4064 | 0.4064 | 0.0 | 1.59 Other | | 0.0204 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6019 ave 6019 max 6019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539668 ave 539668 max 539668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539668 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.634219216135, Press = -3.11505254472068 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15395.065 -15395.065 -15555.903 -15555.903 311.15288 311.15288 68503.224 68503.224 -1644.3411 -1644.3411 19000 -15398.196 -15398.196 -15559.18 -15559.18 311.43549 311.43549 68459.056 68459.056 -766.8994 -766.8994 Loop time of 27.5246 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.331 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.024 | 27.024 | 27.024 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13197 | 0.13197 | 0.13197 | 0.0 | 0.48 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30783 | 0.30783 | 0.30783 | 0.0 | 1.12 Other | | 0.06035 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539408 ave 539408 max 539408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539408 Ave neighs/atom = 134.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 3169816 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15454.602 -15454.602 -15587.894 -15587.894 257.86108 257.86108 68304.213 68304.213 197.76208 197.76208 20000 -15456.378 -15456.378 -15587.739 -15587.739 254.12707 254.12707 68338.068 68338.068 -701.29704 -701.29704 Loop time of 27.927 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.757 hours/ns, 35.808 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.338 | 27.338 | 27.338 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061175 | 0.061175 | 0.061175 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40783 | 0.40783 | 0.40783 | 0.0 | 1.46 Other | | 0.1204 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5997 ave 5997 max 5997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539452 ave 539452 max 539452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539452 Ave neighs/atom = 134.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077440521148, Press = -2.05882827236657 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15456.378 -15456.378 -15587.739 -15587.739 254.12707 254.12707 68338.068 68338.068 -701.29704 -701.29704 21000 -15462.33 -15462.33 -15589.842 -15589.842 246.68013 246.68013 68373.091 68373.091 -1763.2873 -1763.2873 Loop time of 26.9787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.494 hours/ns, 37.066 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15281 | 0.15281 | 0.15281 | 0.0 | 0.57 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.34536 | 0.34536 | 0.34536 | 0.0 | 1.28 Other | | 0.02102 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6036 ave 6036 max 6036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539348 ave 539348 max 539348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539348 Ave neighs/atom = 134.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.030601888693, Press = -3.42131772994765 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15462.33 -15462.33 -15589.842 -15589.842 246.68013 246.68013 68373.091 68373.091 -1763.2873 -1763.2873 22000 -15457.542 -15457.542 -15589.891 -15589.891 256.03948 256.03948 68352.711 68352.711 -1242.7794 -1242.7794 Loop time of 28.8366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.996 ns/day, 8.010 hours/ns, 34.678 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.269 | 28.269 | 28.269 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14094 | 0.14094 | 0.14094 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33615 | 0.33615 | 0.33615 | 0.0 | 1.17 Other | | 0.09018 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539316 ave 539316 max 539316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539316 Ave neighs/atom = 134.829 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.999047731431, Press = -2.94401309519096 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15457.542 -15457.542 -15589.891 -15589.891 256.03948 256.03948 68352.711 68352.711 -1242.7794 -1242.7794 23000 -15458.513 -15458.513 -15588.142 -15588.142 250.77649 250.77649 68336.863 68336.863 -695.43657 -695.43657 Loop time of 28.9664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.983 ns/day, 8.046 hours/ns, 34.523 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.457 | 28.457 | 28.457 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081085 | 0.081085 | 0.081085 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.388 | 0.388 | 0.388 | 0.0 | 1.34 Other | | 0.04038 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539306 ave 539306 max 539306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539306 Ave neighs/atom = 134.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92423230243, Press = -2.33713861594589 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15458.513 -15458.513 -15588.142 -15588.142 250.77649 250.77649 68336.863 68336.863 -695.43657 -695.43657 24000 -15457.353 -15457.353 -15588.389 -15588.389 253.49707 253.49707 68298.519 68298.519 254.65902 254.65902 Loop time of 27.7399 on 1 procs for 1000 steps with 4000 atoms Performance: 3.115 ns/day, 7.706 hours/ns, 36.049 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.107 | 27.107 | 27.107 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11141 | 0.11141 | 0.11141 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44069 | 0.44069 | 0.44069 | 0.0 | 1.59 Other | | 0.08094 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5983 ave 5983 max 5983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539360 ave 539360 max 539360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539360 Ave neighs/atom = 134.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90819107453, Press = -1.39066409133158 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15457.353 -15457.353 -15588.389 -15588.389 253.49707 253.49707 68298.519 68298.519 254.65902 254.65902 25000 -15457.478 -15457.478 -15590.05 -15590.05 256.46922 256.46922 68291.762 68291.762 298.69792 298.69792 Loop time of 28.12 on 1 procs for 1000 steps with 4000 atoms Performance: 3.073 ns/day, 7.811 hours/ns, 35.562 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.676 | 27.676 | 27.676 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081414 | 0.081414 | 0.081414 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.32218 | 0.32218 | 0.32218 | 0.0 | 1.15 Other | | 0.04061 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6011 ave 6011 max 6011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539490 ave 539490 max 539490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539490 Ave neighs/atom = 134.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906043461514, Press = -1.74889153035019 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15457.478 -15457.478 -15590.05 -15590.05 256.46922 256.46922 68291.762 68291.762 298.69792 298.69792 26000 -15461.049 -15461.049 -15593.018 -15593.018 255.30123 255.30123 68259.564 68259.564 820.82615 820.82615 Loop time of 26.9069 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.165 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081112 | 0.081112 | 0.081112 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26641 | 0.26641 | 0.26641 | 0.0 | 0.99 Other | | 0.1004 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539444 ave 539444 max 539444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539444 Ave neighs/atom = 134.861 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.900180985899, Press = -0.942907446403378 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15461.049 -15461.049 -15593.018 -15593.018 255.30123 255.30123 68259.564 68259.564 820.82615 820.82615 27000 -15456.202 -15456.202 -15590.499 -15590.499 259.80692 259.80692 68329.454 68329.454 -609.68889 -609.68889 Loop time of 26.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 3.293 ns/day, 7.288 hours/ns, 38.114 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.818 | 25.818 | 25.818 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10078 | 0.10078 | 0.10078 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25801 | 0.25801 | 0.25801 | 0.0 | 0.98 Other | | 0.06022 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5971 ave 5971 max 5971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539594 ave 539594 max 539594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539594 Ave neighs/atom = 134.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882267944406, Press = -0.230933806547959 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15456.202 -15456.202 -15590.499 -15590.499 259.80692 259.80692 68329.454 68329.454 -609.68889 -609.68889 28000 -15460.989 -15460.989 -15589.861 -15589.861 249.31057 249.31057 68351.226 68351.226 -1226.4835 -1226.4835 Loop time of 25.6982 on 1 procs for 1000 steps with 4000 atoms Performance: 3.362 ns/day, 7.138 hours/ns, 38.913 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.146 | 25.146 | 25.146 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080856 | 0.080856 | 0.080856 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39145 | 0.39145 | 0.39145 | 0.0 | 1.52 Other | | 0.08024 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5970 ave 5970 max 5970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539306 ave 539306 max 539306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539306 Ave neighs/atom = 134.827 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887561230286, Press = -1.35081431559549 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15460.989 -15460.989 -15589.861 -15589.861 249.31057 249.31057 68351.226 68351.226 -1226.4835 -1226.4835 29000 -15454.102 -15454.102 -15588.169 -15588.169 259.36251 259.36251 68342.227 68342.227 -778.05624 -778.05624 Loop time of 23.4778 on 1 procs for 1000 steps with 4000 atoms Performance: 3.680 ns/day, 6.522 hours/ns, 42.593 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069231 | 0.069231 | 0.069231 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3608 | 0.3608 | 0.3608 | 0.0 | 1.54 Other | | 0.07057 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5990 ave 5990 max 5990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539256 ave 539256 max 539256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539256 Ave neighs/atom = 134.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.891289003734, Press = -1.60450778057518 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15454.102 -15454.102 -15588.169 -15588.169 259.36251 259.36251 68342.227 68342.227 -778.05624 -778.05624 30000 -15459.49 -15459.49 -15590.263 -15590.263 252.98929 252.98929 68317.382 68317.382 -427.8829 -427.8829 Loop time of 23.3935 on 1 procs for 1000 steps with 4000 atoms Performance: 3.693 ns/day, 6.498 hours/ns, 42.747 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.951 | 22.951 | 22.951 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081092 | 0.081092 | 0.081092 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3208 | 0.3208 | 0.3208 | 0.0 | 1.37 Other | | 0.04034 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539268 ave 539268 max 539268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539268 Ave neighs/atom = 134.817 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922463857304, Press = -1.93560657104856 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15459.49 -15459.49 -15590.263 -15590.263 252.98929 252.98929 68317.382 68317.382 -427.8829 -427.8829 31000 -15459.197 -15459.197 -15589.172 -15589.172 251.44607 251.44607 68323.601 68323.601 -476.157 -476.157 Loop time of 23.1752 on 1 procs for 1000 steps with 4000 atoms Performance: 3.728 ns/day, 6.438 hours/ns, 43.150 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.629 | 22.629 | 22.629 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30501 | 0.30501 | 0.30501 | 0.0 | 1.32 Other | | 0.08041 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5987 ave 5987 max 5987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539468 ave 539468 max 539468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539468 Ave neighs/atom = 134.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.937967531481, Press = -2.60203869060579 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15378.876 -15378.876 -15550.341 -15550.341 331.71189 331.71189 68477.8 68477.8 -428.25343 -428.25343 32000 -15368.447 -15368.447 -15544.305 -15544.305 340.20822 340.20822 68479.365 68479.365 103.4069 103.4069 Loop time of 21.9374 on 1 procs for 1000 steps with 4000 atoms Performance: 3.938 ns/day, 6.094 hours/ns, 45.584 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.46 | 21.46 | 21.46 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10091 | 0.10091 | 0.10091 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31621 | 0.31621 | 0.31621 | 0.0 | 1.44 Other | | 0.0602 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539708 ave 539708 max 539708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539708 Ave neighs/atom = 134.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.166875111129, Press = -2.67320826713782 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15368.447 -15368.447 -15544.305 -15544.305 340.20822 340.20822 68479.365 68479.365 103.4069 103.4069 33000 -15374.052 -15374.052 -15545.673 -15545.673 332.01209 332.01209 68448.859 68448.859 702.66456 702.66456 Loop time of 23.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 3.756 ns/day, 6.389 hours/ns, 43.478 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.414 | 22.414 | 22.414 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061257 | 0.061257 | 0.061257 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50518 | 0.50518 | 0.50518 | 0.0 | 2.20 Other | | 0.01989 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6098 ave 6098 max 6098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539734 ave 539734 max 539734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539734 Ave neighs/atom = 134.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.224002875987, Press = -1.4667742074066 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15374.052 -15374.052 -15545.673 -15545.673 332.01209 332.01209 68448.859 68448.859 702.66456 702.66456 34000 -15384.695 -15384.695 -15553.478 -15553.478 326.52327 326.52327 68392.532 68392.532 1450.4647 1450.4647 Loop time of 22.8398 on 1 procs for 1000 steps with 4000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.783 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.401 | 22.401 | 22.401 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041875 | 0.041875 | 0.041875 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32718 | 0.32718 | 0.32718 | 0.0 | 1.43 Other | | 0.07017 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6095 ave 6095 max 6095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539772 ave 539772 max 539772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539772 Ave neighs/atom = 134.943 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.154292490692, Press = -0.654709028072116 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15384.695 -15384.695 -15553.478 -15553.478 326.52327 326.52327 68392.532 68392.532 1450.4647 1450.4647 35000 -15377.948 -15377.948 -15551.271 -15551.271 335.30461 335.30461 68465.215 68465.215 -101.12503 -101.12503 Loop time of 21.4259 on 1 procs for 1000 steps with 4000 atoms Performance: 4.032 ns/day, 5.952 hours/ns, 46.672 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.049 | 21.049 | 21.049 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070822 | 0.070822 | 0.070822 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26603 | 0.26603 | 0.26603 | 0.0 | 1.24 Other | | 0.03985 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5993 ave 5993 max 5993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539802 ave 539802 max 539802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539802 Ave neighs/atom = 134.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.114771172374, Press = -0.800596237695494 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15377.948 -15377.948 -15551.271 -15551.271 335.30461 335.30461 68465.215 68465.215 -101.12503 -101.12503 36000 -15377.752 -15377.752 -15546.277 -15546.277 326.02345 326.02345 68499.314 68499.314 -607.0831 -607.0831 Loop time of 21.3677 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.935 hours/ns, 46.800 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26583 | 0.26583 | 0.26583 | 0.0 | 1.24 Other | | 0.02015 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539702 ave 539702 max 539702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539702 Ave neighs/atom = 134.925 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.175010712382, Press = -0.586202839866551 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15377.752 -15377.752 -15546.277 -15546.277 326.02345 326.02345 68499.314 68499.314 -607.0831 -607.0831 37000 -15373.647 -15373.647 -15546.587 -15546.587 334.56569 334.56569 68421.802 68421.802 1470.2206 1470.2206 Loop time of 20.9348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.127 ns/day, 5.815 hours/ns, 47.767 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.527 | 20.527 | 20.527 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081681 | 0.081681 | 0.081681 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30588 | 0.30588 | 0.30588 | 0.0 | 1.46 Other | | 0.02025 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539608 ave 539608 max 539608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539608 Ave neighs/atom = 134.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.174979386712, Press = -0.333205324918229 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15373.647 -15373.647 -15546.587 -15546.587 334.56569 334.56569 68421.802 68421.802 1470.2206 1470.2206 38000 -15379.431 -15379.431 -15550.767 -15550.767 331.46092 331.46092 68444.554 68444.554 394.72954 394.72954 Loop time of 17.1025 on 1 procs for 1000 steps with 4000 atoms Performance: 5.052 ns/day, 4.751 hours/ns, 58.471 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.815 | 16.815 | 16.815 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089 | 0.089 | 0.089 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 0.98 Other | | 0.03031 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539770 ave 539770 max 539770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539770 Ave neighs/atom = 134.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119780818941, Press = 0.385125473086623 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15379.431 -15379.431 -15550.767 -15550.767 331.46092 331.46092 68444.554 68444.554 394.72954 394.72954 39000 -15370.276 -15370.276 -15546.229 -15546.229 340.39331 340.39331 68421.382 68421.382 1481.8816 1481.8816 Loop time of 21.4839 on 1 procs fo for 1000 steps with 4000 atoms Performance: 4.636 ns/day, 5.177 hours/ns, 53.652 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.37 | 18.37 | 18.37 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061459 | 0.061459 | 0.061459 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18653 | 0.18653 | 0.18653 | 0.0 | 1.00 Other | | 0.02045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6023 ave 6023 max 6023 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539430 ave 539430 max 539430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539430 Ave neighs/atom = 134.857 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.937272230475, Press = -1.55454211928948 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15397.039 -15397.039 -15559.986 -15559.986 315.2322 315.2322 68489.984 68489.984 -1617.1796 -1617.1796 40000 -15393.854 -15393.854 -15557.486 -15557.486 316.556 316.556 68404.767 68404.767 746.49041 746.49041 Loop time of 18.5896 on 1 procs for 1000 steps with 4000 atoms Performance: 4.648 ns/day, 5.164 hours/ns, 53.794 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.224 | 18.224 | 18.224 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061539 | 0.061539 | 0.061539 | 0.0 | 0.33 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.2836 | 0.2836 | 0.2836 | 0.0 | 1.53 Other | | 0.02004 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6022 ave 6022 max 6022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539464 ave 539464 max 539464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539464 Ave neighs/atom = 134.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.959505593327, Press = -1.67939419419792 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15393.854 -15393.854 -15557.486 -15557.486 316.556 316.556 68404.767 68404.767 746.49041 746.49041 41000 -15394.537 -15394.537 -15560.049 -15560.049 320.19404 320.19404 68368.64 68368.64 1484.6189 1484.6189 Loop time of 18.1387 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.131 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.83 | 17.83 | 17.83 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041407 | 0.041407 | 0.041407 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22689 | 0.22689 | 0.22689 | 0.0 | 1.25 Other | | 0.04027 | | | 0.22 Nlocal: 4000 ave 4000 max 400 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539408 ave 539408 max 539408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539408 Ave neighs/atom = 134.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015758583641, Press = -1.48265536810849 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15457.833 -15457.833 -15587.343 -15587.343 250.54544 250.54544 68363.037 68363.037 -1291.1748 -1291.1748 42000 -15459.325 -15459.325 -15588.303 -15588.303 249.51565 249.51565 68330.576 68330.576 -494.11875 -494.11875 Loop time of 18.1074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.772 ns/day, 5.030 hours/ns, 55.226 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.793 | 17.793 | 17.793 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041056 | 0.041056 | 0.041056 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25295 | 0.25295 | 0.25295 | 0.0 | 1.40 Other | | 0.02016 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5989 ave 5989 max 5989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539322 ave 539322 max 539322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539322 Ave neighs/atom = 134.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029922572172, Press = -1.4752483526713 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15459.325 -15459.325 -15588.303 -15588.303 249.51565 249.51565 68330.576 68330.576 -494.11875 -494.11875 43000 -15456.72 -15456.72 -15589.029 -15589.029 255.96103 255.96103 68287.261 68287.261 558.59718 558.59718 Loop time of 16.1325 on 1 procs for 1000 steps with 4000 atoms Performance: 5.356 ns/day, 4.481 hours/ns, 61.987 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.827 | 15.827 | 15.827 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060941 | 0.060941 | 0.060941 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20458 | 0.20458 | 0.20458 | 0.0 | 1.27 Other | | 0.04023 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6007 ave 6007 max 6007 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539302 ave 539302 max 539302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539302 Ave neighs/atom = 134.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.077441792289, Press = -1.38642947047697 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15456.72 -15456.72 -15589.029 -15589.029 255.96103 255.96103 68287.261 68287.261 558.59718 558.59718 44000 -15458.6.771 -15556.771 324.1963 324.1963 68424.932 68424.932 385.43695 385.43695 44000 -15398.072 -15398.072 -15557.573 -15557.573 308.56649 308.56649 68432.758 68432.758 -95.528077 -95.528077 Loop time of 17.6381 on 1 procs for 1000 steps with 4000 atoms Performance: 4.898 ns/day, 4.899 hours/ns, 56.695 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.3 | 17.3 | 17.3 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061636 | 0.061636 | 0.061636 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25618 | 0.25618 | 0.25618 | 0.0 | 1.45 Other | | 0.02046 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6025 ave 6025 max 6025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539724 ave 539724 max 539724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539724 Ave neighs/atom = 134.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.985274578095, Press = -0.743777118389251 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15398.072 -15398.072 -15557.573 -15557.573 308.56649 308.56649 68432.758 68432.758 -95.528077 -95.528077 45000 -15395.754 -15395.754 -15561.65 -15561.65 320.93603 320.93603 68410.365 68410.365 284.04374 284.04374 Loop time of 15.7728 on 1 procs for 1000 steps with 4000 atoms Performance: 5.478 ns/day, 4.381 hours/ns, 63.400 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.448 | 15.448 | 15.448 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061242 | 0.061242 | 0.061242 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24365 | 0.24365 | 0.24365 | 0.0 | 1.54 Other | | 0.02017 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539716 ave 539716 max 539716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539716 Ave neighs/atom = 134.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.994058174047, Press = -0.922273714808477 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15395.754 -15395.754 -15561.65 -15561.65 320.93603 320.93603 68410.365 68410.365 284.04374 284.04374 46000 -15396.978 -15396.978 -15560.602 -15560.602 316.5422 316.5422 68422.35 68422.35 -29.254383 -29.254383 Loop time of 21.7008 on 1 procs for 1000 steps with 4000 atoms Performance: 3.981 ns/day, 6.028 hours/ns, 46.081 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.183 | 21.183 | 21.183 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081128 | 0.081128 | 0.081128 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37627 | 0.37627 | 0.37627 | 0.0 | 1.73 Other | | 0.06015 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539706 ave 539706 max 539706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539706 Ave neighs/atom = 134.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.01979889769, Press = -1.1257904903487 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15396.978 -15396.978 -15560.602 -15560.602 316.5422 316.5422 68422.35 68422.35 -29.254383 -29.254383 47000 -15392.051 -15392.051 -15555.978 -15555.978 317.12933 317.12933 68407.364 68407.364 808.47318 808.47318 Loop time of 22.3466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.866 ns/day, 6.207 hours/ns, 44.750 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.798 | 21.798 | 21.798 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40703 | 0.40703 | 0.40703 | 0.0 | 1.82 Other | | 0.02034 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539684 ave 539684 max 539684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539684 Ave neighs/atom = 134.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058089752888, Press = -0.570594894424953 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15392.051 -15392.051 -15555.978 -15555.978 317.12933 317.12933 68407.364 68407.364 808.47318 808.47318 48000 -15394.525 -15394.525 -15555.99 -15555.99 312.36493 312.36493 68447.923 68447.923 -329.94866 -329.94866 Loop time of 18.472 on 1 procs for 1000 steps with 4000 atoms Performance: 4.677 ns/day, 5.131 hours/ns, 54.136 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.133 | 18.133 | 18.133 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21661 | 0.21661 | 0.21661 | 0.0 | 1.17 Other | | 0.02048 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6078 ave 6078 max 6078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539728 ave 539728 max 539728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539728 Ave neighs/atom = 134.932 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.072435983934, Press = -0.686226269374357 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15394.525 -15394.525 -15555.99 -15555.99 312.36493 312.36493 68447.923 68447.923 -329.94866 -329.94866 49000 -15394.7 -15394.7 -15558.49 -15558.49 316.86169 316.86169 68441.299 68441.299 -309.06242 -309.06242 Loop time of 22.1517 on 1 procs for 1000 steps with 4000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.143 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.669 | 21.669 | 21.669 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061324 | 0.061324 | 0.061324 | 0.0 | 0.28 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38055 | 0.38055 | 0.38055 | 0.0 | 1.72 Other | | 0.04049 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539626 ave 539626 max 539626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539626 Ave neighs/atom = 134.906 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.066713335304, Press = -1.13302034902839 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15394.7 -15394.7 -15558.49 -15558.49 316.86169 316.86169 68441.299 68441.299 -309.06242 -309.06242 50000 -15400.152 -15400.152 -15560.754 -15560.754 310.69596 310.69596 68401.354 68401.354 454.13432 454.13432 Loop time of 22.3395 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.764 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.932 | 21.932 | 21.932 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10154 | 0.10154 | 0.10154 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28572 | 0.28572 | 0.28572 | 0.0 | 1.28 Other | | 0.02033 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6071 ave 6071 max 6071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539628 ave 539628 max 539628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539628 Ave neighs/atom = 134.907 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058990611291, Press = -0.588607750330492 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15400.152 -15400.152 -15560.754 -15560.754 310.69596 310.69596 68401.354 68401.354 454.13432 454.13432 51000 -15393.827 -15393.827 -15557.102 -15557.102 315.86583 315.86583 68470.315 68470.315 -825.84583 -825.84583 Loop time of 21.4109 on 1 procs for 1000 steps with 4000 atoms Performance: 4.035 ns/day, 5.947 hours/ns, 46.705 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.004 | 21.004 | 21.004 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061026 | 0.061026 | 0.061026 | 0.0 | 0.29 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28519 | 0.28519 | 0.28519 | 0.0 | 1.33 Other | | 0.06086 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539660 ave 539660 max 539660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539660 Ave neighs/atom = 134.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086207937405, Press = -2.28802806518695 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15393.827 -15393.827 -15557.102 -15557.102 315.86583 315.86583 68470.315 68470.315 -825.84583 -825.84583 52000 -15397.945 -15397.945 -15556.767 -15556.767 307.25187 307.25187 68375.55 68375.55 1504.7636 1504.7636 Loop time of 22.0794 on 1 procs for 1000 steps with 4000 atoms Performance: 3.913 ns/day, 6.133 hours/ns, 45.291 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060808 | 0.060808 | 0.060808 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40724 | 0.40724 | 0.40724 | 0.0 | 1.84 Other | | 0.04038 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6012 ave 6012 max 6012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539612 ave 539612 max 539612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539612 Ave neighs/atom = 134.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.058006070319, Press = -0.961481148224686 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15397.945 -15397.945 -15556.767 -15556.767 307.25187 307.25187 68375.55 68375.55 1504.7636 1504.7636 53000 -15398.512 -15398.512 -15561.685 -15561.685 315.67005 315.67005 68415.612 68415.612 78.894969 78.894969 Loop time of 17.3153 on 1 procs for 1000 steps with 4000 atoms Performance: 4.990 ns/day, 4.810 hours/ns, 57.752 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.008 | 17.008 | 17.008 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081971 | 0.081971 | 0.081971 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20551 | 0.20551 | 0.20551 | 0.0 | 1.19 Other | | 0.02023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6033 ave 6033 max 6033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539856 ave 539856 max 539856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539856 Ave neighs/atom = 134.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.042089668481, Press = -0.465317705197281 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15398.512 -15398.512 -15561.685 -15561.685 315.67005 315.67005 68415.612 68415.612 78.894969 78.894969 54000 -15393.79 -15393.79 -15558.872 -15558.872 319.36141 319.36141 68442.149 68442.149 -323.01657 -323.01657 Loop time of 19.6348 on 1 procs for 1000 steps with 4000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.930 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.242 | 19.242 | 19.242 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061309 | 0.061309 | 0.061309 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31129 | 0.31129 | 0.31129 | 0.0 | 1.59 Other | | 0.02035 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539634 ave 539634 max 539634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539634 Ave neighs/atom = 134.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.044653869418, Press = -0.668724594342194 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15393.79 -15393.79 -15558.872 -15558.872 319.36141 319.36141 68442.149 68442.149 -323.01657 -323.01657 55000 -15399.538 -15399.538 -15560.179 -15560.179 310.76969 310.76969 68385.902 68385.902 887.59431 887.59431 Loop time of 16.7573 on 1 procs for 1000 steps with 4000 atoms Performance: 5.156 ns/day, 4.655 hours/ns, 59.675 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.448 | 16.448 | 16.448 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06098 | 0.06098 | 0.06098 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2086 | 0.2086 | 0.2086 | 0.0 | 1.24 Other | | 0.04015 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539634 ave 539634 max 539634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539634 Ave neighs/atom = 134.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.050423779995, Press = -1.14844640008897 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.371 | 5.371 | 5.371 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15399.538 -15399.538 -15560.179 -15560.179 310.76969 310.76969 68385.902 68385.902 887.59431 887.59431 56000 -15394.994 -15394.994 -15561.15 -15561.15 321.43903 321.43903 68363.909 68363.909 1498.184 1498.184 Loop time of 19.4888 on 1 procs for 1000 steps with 4000 atoms Performance: 4.433 ns/day, 5.414 hours/ns, 51.312 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.184 | 19.184 | 19.184 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040668 | 0.040668 | 0.040668 | 0.0 | 0.21 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 1.25 Other | | 0.02028 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 539668 ave 539668 max 539668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 539668 Ave neighs/atom = 134.917 Neighbor list builds = 0 Dangerous builds = 0 68429.0004571331 LAMMPS calculation completed